CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189991_s0 (104100)

Formula C₄₂H₆₆O₁₇

MW 842.97

InChIKey CRRPFFTZRFACDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 59

Number_Rings 6

Number_Bonds 130

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 17

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -1.46

logP -0.6705

PSA 282.59

MR 207.299

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -767.71978

PM7_Total_Energy_ev -11070.86391

PM7_Electronic_Energy_ev -150907.25298

PM7_Dipole_Debye 9.29891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 678.14

PM7_COSMO_Volue_cubic_ang 996.58

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 9.711

PM7_Global_Hardness_ev 4.8555

PM7_Global_Softness_ev 0.20595201318092884

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -1.213875

PM7_Electrophilicity_ev 2.342511610544743

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(acetoxymethyl)-4,5-dihydroxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] (~{Z},5~{S},6~{S})-5-hydroxy-2,3-dimethyl-6-[(1~{S},3~{R},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{S})-1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-2-enoate

SMILES C1=C2CC(CC(C2(C3C(C1)C4CCC(C4(CC3O)C)C(C)C(CC(=C(C(=O)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)O

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

InChI 1/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3

InChI_3D 1S/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3/b18-17-/t19-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,39+,40+,41-,42+/m0/s1

AuxInfo 1/0/N:33,32,37,34,36,35,1,7,10,9,38,8,11,12,39,40,4,3,41,6,2,17,13,16,14,42,19,26,27,18,15,22,23,20,21,24,25,5,28,29,31,30,55,44,47,56,49,48,52,53,50,51,54,43,58,45,46,59,57/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;s1;s2;;s9;;;s7;s9s13;s13;s10;s8s11;s11;s12s15;;;s20;s21;s20;s21;s22;s23;s24;s25;s2s15s18;s12s14s16;s3;s4;s6;s30;s31;;s4;s26;s27;s16s37;s38s41;d5;d6;s26s28;s27s29;s17;s18;s19;s20;s21;s22;s23;s24;s39;s42;s5s29;s6s40;s25s28;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:11.7831,-1.7303,0;11.4466,-.7886,0;5.167,.9223,0;4.8185,-.015,0;4.5295,1.6927,0;5.9119,4.7955,0;11.1346,-2.4981,0;12.0913,-.0221,0;9.1884,-4.8048,0;8.1943,-4.626,0;10.7668,1.0999,0;8.1617,-1.959,0;10.1457,-2.32,0;9.497,-3.0885,0;9.8045,-1.3693,0;7.8466,-3.6747,0;11.7563,.9207,0;10.1123,.3365,0;8.8141,-1.1853,0;;1.5648,4.3794,0;-.8675,.4975,0;2.4309,4.8794,0;.8675,.4975,0;1.5589,3.3794,0;-.8675,1.5027,0;3.2999,4.3742,0;.8675,1.5027,0;2.428,2.8742,0;10.4574,-.6081,0;8.503,-2.9098,0;6.153,1.0891,0;3.8326,-.1819,0;6.8969,4.6228,0;11.102,.1564,0;8.8382,-3.8519,0;5.9605,-2.9639,0;5.456,-.7855,0;-1.4725,3.1448,0;4.2849,4.2015,0;6.731,-2.3264,0;6.0935,-1.556,0;4.878,2.6301,0;5.569,5.7348,0;0,2.0104,0;3.3029,3.369,0;13.4817,1.2131,0;8.9963,1.6845,0;7.3027,-.3032,0;1.1236,-1.3417,0;-.1598,4.0823,0;-1.4629,-1.1481,0;1.3074,6.2211,0;2.5912,.7997,0;-1.8182,4.0831,0;5.3231,-2.1934,0;3.5436,1.5259,0;5.2699,4.0288,0;1.2132,2.441,0;12.2751,-1.8193,0;10.962,-2.9673,0;11.5668,-2.7495,0;12.4114,-.4061,0;12.5257,.2256,0;9.1,-5.2969,0;9.6806,-4.8933,0;7.7019,-4.7127,0;8.1934,-5.126,0;10.9409,1.5686,0;10.3359,1.3536,0;7.8415,-1.575,0;7.7277,-2.2074,0;9.6536,-2.2314,0;9.9495,-3.3013,0;10.2962,-1.4599,0;7.4129,-3.9235,0;11.7591,1.4207,0;9.6786,.0876,0;8.9884,-.7167,0;-.321,-.3833,0;1.3947,4.8496,0;-1.36,.5838,0;2.753,5.2617,0;1.0376,.0273,0;1.067,3.4686,0;-1.3597,1.4149,0;3.4714,4.8438,0;1.3597,1.4149,0;2.1047,2.4928,0;6.0696,1.5821,0;6.2364,.5961,0;6.646,1.1726,0;3.7491,.3111,0;3.916,-.6749,0;3.3396,-.2653,0;6.9832,5.1152,0;6.8105,4.1303,0;7.3894,4.5364,0;10.7197,.4787,0;11.4842,-.1659,0;11.4243,.5387,0;8.3671,-4.0195,0;9.3093,-3.6843,0;9.0058,-4.323,0;5.6418,-2.5787,0;6.2793,-3.3491,0;5.5753,-3.2826,0;5.8413,-.4667,0;5.0708,-1.1042,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3712,4.694,0;4.1985,3.709,0;7.1162,-2.0077,0;6.4787,-1.2372,0;13.6558,1.6818,0;8.5034,1.6009,0;7.3051,.1968,0;.9521,-1.8113,0;-.4797,4.4666,0;-1.9551,-1.2359,0;1.4789,6.6908,0;2.7627,1.2694,0;-2.311,4.168,0;4.8544,-2.0192,0;

Duplicates ChEBI189991_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189991_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189991_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189991_s0.sdf

Formula	C₄₂H₆₆O₁₇
MW	842.97
InChIKey	CRRPFFTZRFACDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	59
Number_Rings	6
Number_Bonds	130
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	17
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-1.46
logP	-0.6705
PSA	282.59
MR	207.299
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-767.71978
PM7_Total_Energy_ev	-11070.86391
PM7_Electronic_Energy_ev	-150907.25298
PM7_Dipole_Debye	9.29891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	678.14
PM7_COSMO_Volue_cubic_ang	996.58
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	9.711
PM7_Global_Hardness_ev	4.8555
PM7_Global_Softness_ev	0.20595201318092884
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-1.213875
PM7_Electrophilicity_ev	2.342511610544743
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(acetoxymethyl)-4,5-dihydroxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] (~{Z},5~{S},6~{S})-5-hydroxy-2,3-dimethyl-6-[(1~{S},3~{R},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{S})-1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-2-enoate
SMILES	C1=C2CC(CC(C2(C3C(C1)C4CCC(C4(CC3O)C)C(C)C(CC(=C(C(=O)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)COC(=O)C)OC(=O)/C(=C(C[C@@H]([C@H]([C@@H]2CC[C@@H]3[C@@]2(C)C[C@@H](O)[C@H]2[C@@H]3CC=C3[C@]2(C)[C@@H](O)C[C@@H](C3)O)C)O)/C)/C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3
InChI_3D	1S/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3/b18-17-/t19-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36-,37-,39+,40+,41-,42+/m0/s1
AuxInfo	1/0/N:33,32,37,34,36,35,1,7,10,9,38,8,11,12,39,40,4,3,41,6,2,17,13,16,14,42,19,26,27,18,15,22,23,20,21,24,25,5,28,29,31,30,55,44,47,56,49,48,52,53,50,51,54,43,58,45,46,59,57/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;s1;s2;;s9;;;s7;s9s13;s13;s10;s8s11;s11;s12s15;;;s20;s21;s20;s21;s22;s23;s24;s25;s2s15s18;s12s14s16;s3;s4;s6;s30;s31;;s4;s26;s27;s16s37;s38s41;d5;d6;s26s28;s27s29;s17;s18;s19;s20;s21;s22;s23;s24;s39;s42;s5s29;s6s40;s25s28;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:11.7831,-1.7303,0;11.4466,-.7886,0;5.167,.9223,0;4.8185,-.015,0;4.5295,1.6927,0;5.9119,4.7955,0;11.1346,-2.4981,0;12.0913,-.0221,0;9.1884,-4.8048,0;8.1943,-4.626,0;10.7668,1.0999,0;8.1617,-1.959,0;10.1457,-2.32,0;9.497,-3.0885,0;9.8045,-1.3693,0;7.8466,-3.6747,0;11.7563,.9207,0;10.1123,.3365,0;8.8141,-1.1853,0;;1.5648,4.3794,0;-.8675,.4975,0;2.4309,4.8794,0;.8675,.4975,0;1.5589,3.3794,0;-.8675,1.5027,0;3.2999,4.3742,0;.8675,1.5027,0;2.428,2.8742,0;10.4574,-.6081,0;8.503,-2.9098,0;6.153,1.0891,0;3.8326,-.1819,0;6.8969,4.6228,0;11.102,.1564,0;8.8382,-3.8519,0;5.9605,-2.9639,0;5.456,-.7855,0;-1.4725,3.1448,0;4.2849,4.2015,0;6.731,-2.3264,0;6.0935,-1.556,0;4.878,2.6301,0;5.569,5.7348,0;0,2.0104,0;3.3029,3.369,0;13.4817,1.2131,0;8.9963,1.6845,0;7.3027,-.3032,0;1.1236,-1.3417,0;-.1598,4.0823,0;-1.4629,-1.1481,0;1.3074,6.2211,0;2.5912,.7997,0;-1.8182,4.0831,0;5.3231,-2.1934,0;3.5436,1.5259,0;5.2699,4.0288,0;1.2132,2.441,0;12.2751,-1.8193,0;10.962,-2.9673,0;11.5668,-2.7495,0;12.4114,-.4061,0;12.5257,.2256,0;9.1,-5.2969,0;9.6806,-4.8933,0;7.7019,-4.7127,0;8.1934,-5.126,0;10.9409,1.5686,0;10.3359,1.3536,0;7.8415,-1.575,0;7.7277,-2.2074,0;9.6536,-2.2314,0;9.9495,-3.3013,0;10.2962,-1.4599,0;7.4129,-3.9235,0;11.7591,1.4207,0;9.6786,.0876,0;8.9884,-.7167,0;-.321,-.3833,0;1.3947,4.8496,0;-1.36,.5838,0;2.753,5.2617,0;1.0376,.0273,0;1.067,3.4686,0;-1.3597,1.4149,0;3.4714,4.8438,0;1.3597,1.4149,0;2.1047,2.4928,0;6.0696,1.5821,0;6.2364,.5961,0;6.646,1.1726,0;3.7491,.3111,0;3.916,-.6749,0;3.3396,-.2653,0;6.9832,5.1152,0;6.8105,4.1303,0;7.3894,4.5364,0;10.7197,.4787,0;11.4842,-.1659,0;11.4243,.5387,0;8.3671,-4.0195,0;9.3093,-3.6843,0;9.0058,-4.323,0;5.6418,-2.5787,0;6.2793,-3.3491,0;5.5753,-3.2826,0;5.8413,-.4667,0;5.0708,-1.1042,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3712,4.694,0;4.1985,3.709,0;7.1162,-2.0077,0;6.4787,-1.2372,0;13.6558,1.6818,0;8.5034,1.6009,0;7.3051,.1968,0;.9521,-1.8113,0;-.4797,4.4666,0;-1.9551,-1.2359,0;1.4789,6.6908,0;2.7627,1.2694,0;-2.311,4.168,0;4.8544,-2.0192,0;
Duplicates	ChEBI189991_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189991_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189991_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189991_s0.sdf