CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189930_s0 (104043)

Formula C₄₁H₆₄O₁₇

MW 828.95

InChIKey NQKAYUABNWNCPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 58

Number_Rings 8

Number_Bonds 129

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 17

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 0.53

logP -0.8663

PSA 263.75

MR 199.584

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -752.37266

PM7_Total_Energy_ev -10920.73698

PM7_Electronic_Energy_ev -133224.12396

PM7_Dipole_Debye 7.61439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.061

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 733.13

PM7_COSMO_Volue_cubic_ang 967.65

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 10.061

PM7_Energy_Gap_ev 9.653

PM7_Global_Hardness_ev 4.8265

PM7_Global_Softness_ev 0.20718947477468144

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -1.206625

PM7_Electrophilicity_ev 2.838494794364446

OPENEYE_Name 3-[(3~{R},5~{R},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-14-hydroxy-3-[(2~{S},4~{R},5~{R},6~{S})-4-hydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C)C)O

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@H]3C)O[C@@H]3CC[C@@]4([C@@H](C3)CC[C@H]3[C@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3

InChI_3D 1S/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3/t18-,20+,21+,22+,23+,24-,25+,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-/m0/s1

AuxInfo 1/0/N:37,39,38,6,7,9,8,5,11,10,12,1,13,14,40,4,41,30,2,16,19,15,17,18,20,28,29,3,31,24,23,22,21,27,26,25,33,32,35,34,36,55,47,42,51,50,49,48,53,52,54,43,58,46,56,45,44,57/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;;s2s5;s6s13;s8;s7s17;s9s13;s14;;;s21;s22;s20;s21;s22;s24;s23;s25;s14;s26;s27;s10s15;s11s16s17;s12s18s34;s30;s34;s35;s28;s29;d3;s3s4;s29s32;s28s33;s30s31;s20;s21;s22;s23;s24;s26;s27;s36;s40;s19s31;s25s32;s33s41;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-9.1883,8.3332,0;-8.1899,8.412,0;-9.5688,9.2579,0;-7.954,9.3854,0;-7.9257,6.5634,0;-4.4189,3.5689,0;-5.293,4.065,0;-4.4297,6.5874,0;-1.8241,5.0887,0;-5.3103,7.0863,0;-2.695,5.5915,0;-7.9185,5.5534,0;-2.6832,3.5803,0;-.8675,.4975,0;-7.0546,7.0803,0;-3.5553,4.0729,0;-4.4283,5.5801,0;-5.3,5.0698,0;-1.8182,4.0831,0;;5.3113,.9776,0;7.7537,-4.8832,0;5.3172,-.0224,0;6.8935,-5.3933,0;.8675,.4975,0;4.4452,1.4776,0;7.7477,-3.8832,0;6.0186,-4.8985,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;6.8727,-3.3883,0;-6.182,6.5759,0;-3.5599,5.0785,0;-6.1747,5.5659,0;1.2132,2.441,0;-7.0463,6.073,0;-4.4248,4.5766,0;4.2914,-4.6167,0;5.5796,-1.8626,0;-10.5413,9.4907,0;-8.8105,9.9104,0;3.5732,-.0327,0;6.0037,-3.8935,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;9.4746,-4.5657,0;7.0391,.2899,0;8.0328,-6.7217,0;3.3177,2.8159,0;8.3332,-2.234,0;-6.6151,3.8722,0;3.3045,-4.4557,0;-1.2132,2.441,0;2.5912,.7997,0;6.2262,-2.6254,0;-9.45,7.9072,0;-7.7384,9.8366,0;-7.4829,9.2178,0;-8.1016,7.0315,0;-8.4173,6.4723,0;-4.7378,3.1838,0;-4.0954,3.1877,0;-5.786,4.1483,0;-5.4606,3.5939,0;-3.937,6.5024,0;-4.2614,7.0582,0;-1.3314,5.0038,0;-1.654,5.5589,0;-4.9917,7.4717,0;-5.6342,7.4672,0;-2.3751,5.9758,0;-3.0194,5.972,0;-8.4185,5.5498,0;-7.9149,5.0534,0;-3.0018,3.195,0;-2.3598,3.199,0;-1.0376,.0273,0;-1.36,.5838,0;-6.7347,7.4645,0;-3.124,4.3259,0;-3.9954,5.8304,0;-5.3034,5.5697,0;-1.3262,4.1724,0;-.321,-.3833,0;5.804,.8927,0;7.9293,-5.3513,0;5.49,-.4915,0;6.5759,-5.7795,0;1.0376,.0273,0;4.7662,1.8609,0;8.2407,-3.9666,0;5.8527,-5.3702,0;4.1294,-.9128,0;1.3597,1.4149,0;-1.3597,1.4149,0;3.4047,1.4421,0;7.1915,-3.0031,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.7948,5.6408,0;-7.2978,6.5052,0;-7.4785,5.8215,0;-4.1739,4.1441,0;-4.6758,5.0091,0;-4.8573,4.3257,0;4.2109,-5.1102,0;4.3719,-4.1232,0;5.961,-1.5393,0;5.1982,-2.1859,0;.9521,-1.8113,0;6.3988,2.7111,0;9.799,-4.9462,0;7.3623,-.0915,0;7.8669,-7.1934,0;3.4877,3.2861,0;8.8249,-2.1433,0;-7.0971,3.7392,0;2.988,-4.8428,0;

Duplicates ChEBI189930_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189930_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189930_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189930_s0.sdf

Formula	C₄₁H₆₄O₁₇
MW	828.95
InChIKey	NQKAYUABNWNCPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	58
Number_Rings	8
Number_Bonds	129
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	17
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	0.53
logP	-0.8663
PSA	263.75
MR	199.584
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-752.37266
PM7_Total_Energy_ev	-10920.73698
PM7_Electronic_Energy_ev	-133224.12396
PM7_Dipole_Debye	7.61439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.061
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	733.13
PM7_COSMO_Volue_cubic_ang	967.65
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	10.061
PM7_Energy_Gap_ev	9.653
PM7_Global_Hardness_ev	4.8265
PM7_Global_Softness_ev	0.20718947477468144
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-1.206625
PM7_Electrophilicity_ev	2.838494794364446
OPENEYE_Name	3-[(3~{R},5~{R},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-14-hydroxy-3-[(2~{S},4~{R},5~{R},6~{S})-4-hydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@H]3C)O[C@@H]3CC[C@@]4([C@@H](C3)CC[C@H]3[C@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3
InChI_3D	1S/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3/t18-,20+,21+,22+,23+,24-,25+,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-/m0/s1
AuxInfo	1/0/N:37,39,38,6,7,9,8,5,11,10,12,1,13,14,40,4,41,30,2,16,19,15,17,18,20,28,29,3,31,24,23,22,21,27,26,25,33,32,35,34,36,55,47,42,51,50,49,48,53,52,54,43,58,46,56,45,44,57/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;;s2s5;s6s13;s8;s7s17;s9s13;s14;;;s21;s22;s20;s21;s22;s24;s23;s25;s14;s26;s27;s10s15;s11s16s17;s12s18s34;s30;s34;s35;s28;s29;d3;s3s4;s29s32;s28s33;s30s31;s20;s21;s22;s23;s24;s26;s27;s36;s40;s19s31;s25s32;s33s41;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:-9.1883,8.3332,0;-8.1899,8.412,0;-9.5688,9.2579,0;-7.954,9.3854,0;-7.9257,6.5634,0;-4.4189,3.5689,0;-5.293,4.065,0;-4.4297,6.5874,0;-1.8241,5.0887,0;-5.3103,7.0863,0;-2.695,5.5915,0;-7.9185,5.5534,0;-2.6832,3.5803,0;-.8675,.4975,0;-7.0546,7.0803,0;-3.5553,4.0729,0;-4.4283,5.5801,0;-5.3,5.0698,0;-1.8182,4.0831,0;;5.3113,.9776,0;7.7537,-4.8832,0;5.3172,-.0224,0;6.8935,-5.3933,0;.8675,.4975,0;4.4452,1.4776,0;7.7477,-3.8832,0;6.0186,-4.8985,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;6.8727,-3.3883,0;-6.182,6.5759,0;-3.5599,5.0785,0;-6.1747,5.5659,0;1.2132,2.441,0;-7.0463,6.073,0;-4.4248,4.5766,0;4.2914,-4.6167,0;5.5796,-1.8626,0;-10.5413,9.4907,0;-8.8105,9.9104,0;3.5732,-.0327,0;6.0037,-3.8935,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;9.4746,-4.5657,0;7.0391,.2899,0;8.0328,-6.7217,0;3.3177,2.8159,0;8.3332,-2.234,0;-6.6151,3.8722,0;3.3045,-4.4557,0;-1.2132,2.441,0;2.5912,.7997,0;6.2262,-2.6254,0;-9.45,7.9072,0;-7.7384,9.8366,0;-7.4829,9.2178,0;-8.1016,7.0315,0;-8.4173,6.4723,0;-4.7378,3.1838,0;-4.0954,3.1877,0;-5.786,4.1483,0;-5.4606,3.5939,0;-3.937,6.5024,0;-4.2614,7.0582,0;-1.3314,5.0038,0;-1.654,5.5589,0;-4.9917,7.4717,0;-5.6342,7.4672,0;-2.3751,5.9758,0;-3.0194,5.972,0;-8.4185,5.5498,0;-7.9149,5.0534,0;-3.0018,3.195,0;-2.3598,3.199,0;-1.0376,.0273,0;-1.36,.5838,0;-6.7347,7.4645,0;-3.124,4.3259,0;-3.9954,5.8304,0;-5.3034,5.5697,0;-1.3262,4.1724,0;-.321,-.3833,0;5.804,.8927,0;7.9293,-5.3513,0;5.49,-.4915,0;6.5759,-5.7795,0;1.0376,.0273,0;4.7662,1.8609,0;8.2407,-3.9666,0;5.8527,-5.3702,0;4.1294,-.9128,0;1.3597,1.4149,0;-1.3597,1.4149,0;3.4047,1.4421,0;7.1915,-3.0031,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.7948,5.6408,0;-7.2978,6.5052,0;-7.4785,5.8215,0;-4.1739,4.1441,0;-4.6758,5.0091,0;-4.8573,4.3257,0;4.2109,-5.1102,0;4.3719,-4.1232,0;5.961,-1.5393,0;5.1982,-2.1859,0;.9521,-1.8113,0;6.3988,2.7111,0;9.799,-4.9462,0;7.3623,-.0915,0;7.8669,-7.1934,0;3.4877,3.2861,0;8.8249,-2.1433,0;-7.0971,3.7392,0;2.988,-4.8428,0;
Duplicates	ChEBI189930_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189930_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189930_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189930_s0.sdf