CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189929_m1 (104042)

Formula C₄₇H₈₀O₁₇

MW 917.14

InChIKey RWVUEZAROXKXRT-SVWNECTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 144

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 150

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 17

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 5.51

logP 4.3169

PSA 208.75

MR 231.712

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -817.90322

PM7_Total_Energy_ev -11874.772

PM7_Electronic_Energy_ev -183414.93096

PM7_Dipole_Debye 3.92938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev 0.447

PM7_COSMO_Area_square_ang 722.84

PM7_COSMO_Volue_cubic_ang 1145.77

PM7_Electron_Affinity_ev -0.447

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 9.408

PM7_Global_Hardness_ev 4.704

PM7_Global_Softness_ev 0.21258503401360543

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -1.176

PM7_Electrophilicity_ev 1.9262382015306123

OPENEYE_Name 2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(1~{R})-1-[(2~{S},5~{R},7~{S},8~{R},9~{S})-2-[(2~{R},5~{S})-5-[(2~{R},3~{S},5~{R})-3-[(2~{R},4~{S},5~{S},6~{S})-4,5-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[(2~{S},3~{S},5~{R},6~{S})-6-hydroxy-3,5,6-trimethyl-tetrahydropyran-2-yl]tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyl-tetrahydropyran-2-yl]acetic acid

SMILES C(=O)(CC1(C(C(C(C(O1)C(C2C(C(CC3(O2)CCC(O3)(C4CCC(O4)(C5C(CC(O5)C6C(CC(C(O6)(C)O)C)C)OC7CC(C(C(O7)C)OC)OC)C)C)O)C)C)OC)OC)C)O)O

Canonical_SMILES CO[C@H]1C[C@H](O[C@H]([C@@H]1OC)C)O[C@H]1C[C@@H](O[C@H]1[C@]1(C)CC[C@@H](O1)[C@]1(C)CC[C@@]2(O1)C[C@H](O)[C@H]([C@H](O2)[C@H]([C@@H]1O[C@](O)(CC(=O)O)[C@H]([C@@H]([C@H]1OC)OC)C)C)C)[C@H]1O[C@](C)(O)[C@@H](C[C@@H]1C)C

InChI 1/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/f/h49H

InChI_3D 1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+/m0/s1

AuxInfo 1/1/N:33,34,35,41,36,37,38,39,40,42,43,44,45,2,3,4,5,6,7,8,9,46,10,11,12,47,13,25,20,19,15,18,14,1,27,16,24,26,21,22,23,17,28,29,31,30,32,57,48,56,58,59,61,62,63,64,52,60,49,50,51,53,54,55/E:(49,50)/F:33,34,35,41,36,37,38,39,40,42,43,44,45,2,3,4,5,6,7,8,9,46,10,11,12,47,13,25,20,19,15,18,14,1,27,16,24,26,21,22,23,17,28,29,31,30,32,57,56,48,58,59,61,62,63,64,52,60,49,50,51,53,54,55/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;;s6;s6;;;s2;s7;s10s15;;s7s17;s8;s9s12;s13;s19;s21;s12;s22;s23;s8;s4s14;s3s17;s5s9;s11;s13;s10;s11;s12;s13;s25;s28;s29;s31;;;;;;s1s32;s24s26s41;d1;s15s17;s14s29;s16s31;s25s27;s24s30;s26s32;s28s30;s1;s20;s31;s32;s18s27;s19s42;s21s43;s22s44;s23s45;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s56;s57;s58;s59;/rC:-2.4704,-6.9741,0;5.3174,-1.3099,0;6.2716,-1.6141,0;3.57,.5074,0;2.6088,.8144,0;12.5481,.0501,0;9.1382,.3785,0;7.0926,2.4471,0;1.5163,.8746,0;11.8563,-.672,0;12.2742,1.0119,0;;.1303,-6.0584,0;5.3145,-.31,0;9.1412,-.6214,0;10.8807,-.4298,0;7.5979,-.1295,0;8.184,.6827,0;6.746,3.3851,0;.5073,.8746,0;1.1303,-6.0499,0;5.7613,3.5597,0;1.628,-5.1826,0;.5073,-.869,0;5.1167,2.7884,0;1.1206,-4.3148,0;6.448,1.6758,0;3.575,-.5016,0;6.8578,-.802,0;2.0197,-.0049,0;11.2986,1.2541,0;-.3771,-5.1907,0;13.31,-1.6463,0;14.0148,1.1933,0;-1.3377,-1.1283,0;.447,-7.7795,0;4.2497,2.29,0;3.9474,-2.2115,0;8.1628,-1.9679,0;9.8507,2.2368,0;-.1706,-2.7671,0;6.7431,6.1351,0;3.7187,-6.9787,0;3.3783,4.9322,0;3.1542,-3.89,0;-1.7092,-6.3256,0;.8139,-2.5919,0;-3.4127,-6.6391,0;8.1926,-.9391,0;6.2631,.0077,0;10.5969,.5344,0;5.4568,1.8425,0;1.5163,-.869,0;.1154,-4.3145,0;2.617,-.8182,0;-2.2894,-7.9576,0;-1.1364,1.4753,0;12.0119,2.8521,0;-1.1492,-4.5551,0;7.316,1.1792,0;6.7442,5.1351,0;2.7774,-6.641,0;4.2448,4.4331,0;2.3911,-4.5363,0;5.2158,-1.7995,0;4.82,-1.2596,0;6.7056,-1.8624,0;6.0704,-2.0718,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;12.9975,.2693,0;12.8428,-.3538,0;9.2399,.8681,0;9.6357,.3281,0;7.5246,2.6988,0;7.4151,2.065,0;1.4301,1.3671,0;1.9866,1.0444,0;11.6538,-1.1292,0;12.3091,1.5107,0;-.3831,.3213,0;-.3385,-6.2324,0;5.2071,.1783,0;9.2486,-1.1098,0;10.8473,-.9287,0;7.225,.2037,0;8.3852,1.1404,0;7.2381,3.4734,0;.5945,1.3669,0;1.0466,-6.5429,0;5.9323,4.0295,0;2.0122,-5.5026,0;.038,-1.0415,0;4.7953,3.1714,0;1.5898,-4.1422,0;6.2798,1.2049,0;13.5883,-1.2309,0;13.0316,-2.0616,0;13.7253,-1.9246,0;14.0666,.696,0;13.963,1.6906,0;14.5121,1.2451,0;-1.0154,-1.5105,0;-1.7199,-1.4506,0;-1.6601,-.7461,0;.9388,-7.689,0;-.0447,-7.87,0;.5375,-8.2712,0;4.4989,1.8565,0;4.0006,2.7235,0;3.8162,2.0409,0;3.4588,-2.3179,0;4.4359,-2.1051,0;4.0538,-2.7001,0;8.4959,-1.5951,0;7.8296,-2.3408,0;8.5356,-2.3011,0;10.1314,2.6505,0;9.5699,1.8231,0;9.4369,2.5176,0;-.2582,-2.2749,0;-.083,-3.2594,0;-.6628,-2.8548,0;6.2431,6.1346,0;7.2431,6.1356,0;6.7426,6.6351,0;3.8876,-6.5081,0;3.5498,-7.4493,0;4.1893,-7.1476,0;3.1288,4.4989,0;3.6279,5.3655,0;2.945,5.1818,0;3.4773,-4.2716,0;2.8311,-3.5085,0;3.5357,-3.5669,0;-2.0335,-5.945,0;-1.385,-6.7062,0;1.3062,-2.5043,0;-2.67,-8.2818,0;-1.2225,1.9679,0;11.7184,3.2569,0;-1.0671,-4.0619,0;

Duplicates ChEBI189929_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189929_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189929_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189929_m1.sdf

Formula	C₄₇H₈₀O₁₇
MW	917.14
InChIKey	RWVUEZAROXKXRT-SVWNECTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	144
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	150
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	17
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	5.51
logP	4.3169
PSA	208.75
MR	231.712
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-817.90322
PM7_Total_Energy_ev	-11874.772
PM7_Electronic_Energy_ev	-183414.93096
PM7_Dipole_Debye	3.92938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	0.447
PM7_COSMO_Area_square_ang	722.84
PM7_COSMO_Volue_cubic_ang	1145.77
PM7_Electron_Affinity_ev	-0.447
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	9.408
PM7_Global_Hardness_ev	4.704
PM7_Global_Softness_ev	0.21258503401360543
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-1.176
PM7_Electrophilicity_ev	1.9262382015306123
OPENEYE_Name	2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(1~{R})-1-[(2~{S},5~{R},7~{S},8~{R},9~{S})-2-[(2~{R},5~{S})-5-[(2~{R},3~{S},5~{R})-3-[(2~{R},4~{S},5~{S},6~{S})-4,5-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[(2~{S},3~{S},5~{R},6~{S})-6-hydroxy-3,5,6-trimethyl-tetrahydropyran-2-yl]tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyl-tetrahydropyran-2-yl]acetic acid
SMILES	C(=O)(CC1(C(C(C(C(O1)C(C2C(C(CC3(O2)CCC(O3)(C4CCC(O4)(C5C(CC(O5)C6C(CC(C(O6)(C)O)C)C)OC7CC(C(C(O7)C)OC)OC)C)C)O)C)C)OC)OC)C)O)O
Canonical_SMILES	CO[C@H]1C[C@H](O[C@H]([C@@H]1OC)C)O[C@H]1C[C@@H](O[C@H]1[C@]1(C)CC[C@@H](O1)[C@]1(C)CC[C@@]2(O1)C[C@H](O)[C@H]([C@H](O2)[C@H]([C@@H]1O[C@](O)(CC(=O)O)[C@H]([C@@H]([C@H]1OC)OC)C)C)C)[C@H]1O[C@](C)(O)[C@@H](C[C@@H]1C)C
InChI	1/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/f/h49H
InChI_3D	1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+/m0/s1
AuxInfo	1/1/N:33,34,35,41,36,37,38,39,40,42,43,44,45,2,3,4,5,6,7,8,9,46,10,11,12,47,13,25,20,19,15,18,14,1,27,16,24,26,21,22,23,17,28,29,31,30,32,57,48,56,58,59,61,62,63,64,52,60,49,50,51,53,54,55/E:(49,50)/F:33,34,35,41,36,37,38,39,40,42,43,44,45,2,3,4,5,6,7,8,9,46,10,11,12,47,13,25,20,19,15,18,14,1,27,16,24,26,21,22,23,17,28,29,31,30,32,57,56,48,58,59,61,62,63,64,52,60,49,50,51,53,54,55/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;;s6;s6;;;s2;s7;s10s15;;s7s17;s8;s9s12;s13;s19;s21;s12;s22;s23;s8;s4s14;s3s17;s5s9;s11;s13;s10;s11;s12;s13;s25;s28;s29;s31;;;;;;s1s32;s24s26s41;d1;s15s17;s14s29;s16s31;s25s27;s24s30;s26s32;s28s30;s1;s20;s31;s32;s18s27;s19s42;s21s43;s22s44;s23s45;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s56;s57;s58;s59;/rC:-2.4704,-6.9741,0;5.3174,-1.3099,0;6.2716,-1.6141,0;3.57,.5074,0;2.6088,.8144,0;12.5481,.0501,0;9.1382,.3785,0;7.0926,2.4471,0;1.5163,.8746,0;11.8563,-.672,0;12.2742,1.0119,0;;.1303,-6.0584,0;5.3145,-.31,0;9.1412,-.6214,0;10.8807,-.4298,0;7.5979,-.1295,0;8.184,.6827,0;6.746,3.3851,0;.5073,.8746,0;1.1303,-6.0499,0;5.7613,3.5597,0;1.628,-5.1826,0;.5073,-.869,0;5.1167,2.7884,0;1.1206,-4.3148,0;6.448,1.6758,0;3.575,-.5016,0;6.8578,-.802,0;2.0197,-.0049,0;11.2986,1.2541,0;-.3771,-5.1907,0;13.31,-1.6463,0;14.0148,1.1933,0;-1.3377,-1.1283,0;.447,-7.7795,0;4.2497,2.29,0;3.9474,-2.2115,0;8.1628,-1.9679,0;9.8507,2.2368,0;-.1706,-2.7671,0;6.7431,6.1351,0;3.7187,-6.9787,0;3.3783,4.9322,0;3.1542,-3.89,0;-1.7092,-6.3256,0;.8139,-2.5919,0;-3.4127,-6.6391,0;8.1926,-.9391,0;6.2631,.0077,0;10.5969,.5344,0;5.4568,1.8425,0;1.5163,-.869,0;.1154,-4.3145,0;2.617,-.8182,0;-2.2894,-7.9576,0;-1.1364,1.4753,0;12.0119,2.8521,0;-1.1492,-4.5551,0;7.316,1.1792,0;6.7442,5.1351,0;2.7774,-6.641,0;4.2448,4.4331,0;2.3911,-4.5363,0;5.2158,-1.7995,0;4.82,-1.2596,0;6.7056,-1.8624,0;6.0704,-2.0718,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;12.9975,.2693,0;12.8428,-.3538,0;9.2399,.8681,0;9.6357,.3281,0;7.5246,2.6988,0;7.4151,2.065,0;1.4301,1.3671,0;1.9866,1.0444,0;11.6538,-1.1292,0;12.3091,1.5107,0;-.3831,.3213,0;-.3385,-6.2324,0;5.2071,.1783,0;9.2486,-1.1098,0;10.8473,-.9287,0;7.225,.2037,0;8.3852,1.1404,0;7.2381,3.4734,0;.5945,1.3669,0;1.0466,-6.5429,0;5.9323,4.0295,0;2.0122,-5.5026,0;.038,-1.0415,0;4.7953,3.1714,0;1.5898,-4.1422,0;6.2798,1.2049,0;13.5883,-1.2309,0;13.0316,-2.0616,0;13.7253,-1.9246,0;14.0666,.696,0;13.963,1.6906,0;14.5121,1.2451,0;-1.0154,-1.5105,0;-1.7199,-1.4506,0;-1.6601,-.7461,0;.9388,-7.689,0;-.0447,-7.87,0;.5375,-8.2712,0;4.4989,1.8565,0;4.0006,2.7235,0;3.8162,2.0409,0;3.4588,-2.3179,0;4.4359,-2.1051,0;4.0538,-2.7001,0;8.4959,-1.5951,0;7.8296,-2.3408,0;8.5356,-2.3011,0;10.1314,2.6505,0;9.5699,1.8231,0;9.4369,2.5176,0;-.2582,-2.2749,0;-.083,-3.2594,0;-.6628,-2.8548,0;6.2431,6.1346,0;7.2431,6.1356,0;6.7426,6.6351,0;3.8876,-6.5081,0;3.5498,-7.4493,0;4.1893,-7.1476,0;3.1288,4.4989,0;3.6279,5.3655,0;2.945,5.1818,0;3.4773,-4.2716,0;2.8311,-3.5085,0;3.5357,-3.5669,0;-2.0335,-5.945,0;-1.385,-6.7062,0;1.3062,-2.5043,0;-2.67,-8.2818,0;-1.2225,1.9679,0;11.7184,3.2569,0;-1.0671,-4.0619,0;
Duplicates	ChEBI189929_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189929_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189929_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189929_m1.sdf