CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187249_t0 (101686)

Formula C₄₁H₆₄O₁₅

MW 796.95

InChIKey QPUIFPMHOWTNLK-HMRFDABBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 125

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.51

logP 2.0092

PSA 249.97

MR 200.577

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -685.67177

PM7_Total_Energy_ev -10330.93085

PM7_Electronic_Energy_ev -127226.11644

PM7_Dipole_Debye 5.20732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 712.42

PM7_COSMO_Volue_cubic_ang 969.26

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 2.561108724243753

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-3-oxo-hexyl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES C1(=C(C2(CCC3C(C2C1=O)CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C(C)CC(=O)C(CC)C(C)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@@H]3C(=O)C(=C4[C@@H](CC(=O)[C@@H](C(C)C)CC)C)O)C)C)O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25,27-28,31-36,38-39,42,44-45,47-50H,7-16H2,1-6H3,(H,51,52)/f/h51H

InChI_3D 1S/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25,27-28,31-36,38-39,42,44-45,47-50H,7-16H2,1-6H3,(H,51,52)/t18-,19+,20+,21-,22-,23+,25-,27+,28-,31+,32+,33+,34-,35+,36-,38+,39-,40+,41-/m1/s1

AuxInfo 1/1/N:32,34,35,33,31,30,38,6,7,9,8,11,10,36,12,37,41,39,15,18,40,16,17,5,25,2,13,22,1,3,21,19,20,23,14,24,4,26,27,29,28,54,44,52,47,42,51,49,50,53,43,48,55,46,45,56/E:(2,3)(51,52)/F:32,34,35,33,31,30,38,6,7,9,8,11,10,36,12,37,41,39,15,18,40,16,17,5,25,2,13,22,1,3,21,19,20,23,14,24,4,26,27,29,28,54,44,52,47,42,51,49,50,53,48,43,55,46,45,56/E:(2,3)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;;s8;s9;;s3;s4;s6s12;s7s13;s8s16;s9s12;s14;s19;;s21;s21;s20;s22;s23;s24;s2s10s13;s11s15s17;s28;s29;;;;;s5;s25;s32;s2s33s36;s5s38;s34s35s40;d3;d4;d5;s14s27;s25s26;s1;s4;s19;s20;s21;s22;s23;s37;s18s27;s24s26;s6;s6;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;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-1.2202,9.9331,0;-.222,9.7612,0;-1.87,9.1597,0;-2.5903,1.1954,0;1.7113,12.0552,0;-.4945,5.3792,0;-.8377,6.3237,0;1.4557,7.6831,0;2.4661,4.8522,0;1.1094,8.6341,0;2.1296,5.7998,0;.8338,4.2617,0;-.5349,8.038,0;-.8675,1.5027,0;.4897,5.2024,0;-.1912,7.0929,0;.8033,6.9157,0;1.8182,4.0831,0;-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;4.4452,1.4776,0;.8675,.4975,0;4.4481,-.5276,0;3.5762,.9724,0;.8675,1.5027,0;.1148,8.8112,0;1.1386,5.9706,0;-.8692,8.9893,0;1.4809,5.031,0;3.2521,13.6756,0;-.3422,11.1703,0;.0908,13.596,0;.6913,14.8765,0;1.0669,11.2905,0;3.3325,-1.8759,0;2.3117,13.3356,0;.4224,10.5259,0;1.3713,12.9956,0;1.0313,13.9361,0;-2.8662,9.0733,0;-3.2346,1.9602,0;2.6957,11.8794,0;0,2.0104,0;3.5732,-.0327,0;-1.8215,11.5765,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.8009,2.2424,0;2.695,-2.6463,0;1.2132,2.441,0;2.5912,.7997,0;-.987,5.293,0;-.4956,4.8792,0;-1.1588,6.707,0;-1.2709,6.074,0;1.7755,7.2987,0;1.8892,7.9322,0;2.786,4.4679,0;2.9006,5.0996,0;1.6018,8.7207,0;1.1099,9.1341,0;2.6224,5.8847,0;2.1296,6.2998,0;.3413,4.1752,0;.8324,3.7617,0;-.9446,7.7513,0;-1.0404,1.9719,0;.3202,5.6728,0;.1306,7.4756,0;.48,6.5342,0;2.2505,3.8319,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;4.7662,1.8609,0;1.0376,.0273,0;4.7714,-.909,0;3.4047,1.4421,0;1.3597,1.4149,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;3.0821,14.1459,0;3.4221,13.2054,0;3.7223,13.8456,0;-.02,11.5526,0;-.6644,10.788,0;-.7246,11.4925,0;.2609,13.1258,0;-.0792,14.0663,0;-.3794,13.426,0;.2211,14.7065,0;1.1615,15.0465,0;.5213,15.3467,0;.6845,11.6128,0;1.4492,10.9683,0;3.7178,-2.1946,0;2.9473,-1.5571,0;2.4817,12.8654,0;2.1417,13.8058,0;.8048,10.2037,0;.9011,12.8256,0;1.5015,14.1061,0;-2.314,11.6625,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.971,2.7125,0;2.8693,-3.115,0;

Duplicates ChEBI187249_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t0.sdf

Formula	C₄₁H₆₄O₁₅
MW	796.95
InChIKey	QPUIFPMHOWTNLK-HMRFDABBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	125
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.51
logP	2.0092
PSA	249.97
MR	200.577
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-685.67177
PM7_Total_Energy_ev	-10330.93085
PM7_Electronic_Energy_ev	-127226.11644
PM7_Dipole_Debye	5.20732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	712.42
PM7_COSMO_Volue_cubic_ang	969.26
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	2.561108724243753
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-3-oxo-hexyl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C1(=C(C2(CCC3C(C2C1=O)CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C(C)CC(=O)C(CC)C(C)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@@H]3C(=O)C(=C4[C@@H](CC(=O)[C@@H](C(C)C)CC)C)O)C)C)O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25,27-28,31-36,38-39,42,44-45,47-50H,7-16H2,1-6H3,(H,51,52)/f/h51H
InChI_3D	1S/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25,27-28,31-36,38-39,42,44-45,47-50H,7-16H2,1-6H3,(H,51,52)/t18-,19+,20+,21-,22-,23+,25-,27+,28-,31+,32+,33+,34-,35+,36-,38+,39-,40+,41-/m1/s1
AuxInfo	1/1/N:32,34,35,33,31,30,38,6,7,9,8,11,10,36,12,37,41,39,15,18,40,16,17,5,25,2,13,22,1,3,21,19,20,23,14,24,4,26,27,29,28,54,44,52,47,42,51,49,50,53,43,48,55,46,45,56/E:(2,3)(51,52)/F:32,34,35,33,31,30,38,6,7,9,8,11,10,36,12,37,41,39,15,18,40,16,17,5,25,2,13,22,1,3,21,19,20,23,14,24,4,26,27,29,28,54,44,52,47,42,51,49,50,53,48,43,55,46,45,56/E:(2,3)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;;s8;s9;;s3;s4;s6s12;s7s13;s8s16;s9s12;s14;s19;;s21;s21;s20;s22;s23;s24;s2s10s13;s11s15s17;s28;s29;;;;;s5;s25;s32;s2s33s36;s5s38;s34s35s40;d3;d4;d5;s14s27;s25s26;s1;s4;s19;s20;s21;s22;s23;s37;s18s27;s24s26;s6;s6;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;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-1.2202,9.9331,0;-.222,9.7612,0;-1.87,9.1597,0;-2.5903,1.1954,0;1.7113,12.0552,0;-.4945,5.3792,0;-.8377,6.3237,0;1.4557,7.6831,0;2.4661,4.8522,0;1.1094,8.6341,0;2.1296,5.7998,0;.8338,4.2617,0;-.5349,8.038,0;-.8675,1.5027,0;.4897,5.2024,0;-.1912,7.0929,0;.8033,6.9157,0;1.8182,4.0831,0;-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;4.4452,1.4776,0;.8675,.4975,0;4.4481,-.5276,0;3.5762,.9724,0;.8675,1.5027,0;.1148,8.8112,0;1.1386,5.9706,0;-.8692,8.9893,0;1.4809,5.031,0;3.2521,13.6756,0;-.3422,11.1703,0;.0908,13.596,0;.6913,14.8765,0;1.0669,11.2905,0;3.3325,-1.8759,0;2.3117,13.3356,0;.4224,10.5259,0;1.3713,12.9956,0;1.0313,13.9361,0;-2.8662,9.0733,0;-3.2346,1.9602,0;2.6957,11.8794,0;0,2.0104,0;3.5732,-.0327,0;-1.8215,11.5765,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.8009,2.2424,0;2.695,-2.6463,0;1.2132,2.441,0;2.5912,.7997,0;-.987,5.293,0;-.4956,4.8792,0;-1.1588,6.707,0;-1.2709,6.074,0;1.7755,7.2987,0;1.8892,7.9322,0;2.786,4.4679,0;2.9006,5.0996,0;1.6018,8.7207,0;1.1099,9.1341,0;2.6224,5.8847,0;2.1296,6.2998,0;.3413,4.1752,0;.8324,3.7617,0;-.9446,7.7513,0;-1.0404,1.9719,0;.3202,5.6728,0;.1306,7.4756,0;.48,6.5342,0;2.2505,3.8319,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;4.7662,1.8609,0;1.0376,.0273,0;4.7714,-.909,0;3.4047,1.4421,0;1.3597,1.4149,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;3.0821,14.1459,0;3.4221,13.2054,0;3.7223,13.8456,0;-.02,11.5526,0;-.6644,10.788,0;-.7246,11.4925,0;.2609,13.1258,0;-.0792,14.0663,0;-.3794,13.426,0;.2211,14.7065,0;1.1615,15.0465,0;.5213,15.3467,0;.6845,11.6128,0;1.4492,10.9683,0;3.7178,-2.1946,0;2.9473,-1.5571,0;2.4817,12.8654,0;2.1417,13.8058,0;.8048,10.2037,0;.9011,12.8256,0;1.5015,14.1061,0;-2.314,11.6625,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.3988,2.7111,0;7.3623,-.0915,0;3.971,2.7125,0;2.8693,-3.115,0;
Duplicates	ChEBI187249_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187249_t0.sdf