CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188875 (2530887)

Formula C₃₆H₅₈O₆

MW 586.85

InChIKey DQYHBJPTKYGXJI-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.02

logP 8.0636

PSA 89.9

MR 167.638

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.8489

PM7_Total_Energy_ev -6979.38574

PM7_Electronic_Energy_ev -82879.91926

PM7_Dipole_Debye 2.41781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.945

PM7_LUMO_Energy_ev 0.551

PM7_COSMO_Area_square_ang 565.87

PM7_COSMO_Volue_cubic_ang 762.77

PM7_Electron_Affinity_ev -0.551

PM7_Ionization_Energy_ev 9.945

PM7_Energy_Gap_ev 10.496

PM7_Global_Hardness_ev 5.248

PM7_Global_Softness_ev 0.19054878048780488

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.312

PM7_Electrophilicity_ev 2.1019254001524392

OPENEYE_Name 2-[(1~{S},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-butanoyloxy-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carbonyl]oxyacetic acid

SMILES C(=O)(C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CCC)C)C(C)C)OCC(=O)O

Canonical_SMILES CCCC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(C)C)C(=O)OCC(=O)O)C)C

InChI 1/C36H58O6/c1-9-10-29(39)42-27-15-16-33(6)25(32(27,4)5)14-17-35(8)26(33)12-11-24-30-23(22(2)3)13-18-36(30,20-19-34(24,35)7)31(40)41-21-28(37)38/h22-27,30H,9-21H2,1-8H3,(H,37,38)/f/h37H

InChI_3D 1S/C36H58O6/c1-9-10-29(39)42-27-15-16-33(6)25(32(27,4)5)14-17-35(8)26(33)12-11-24-30-23(22(2)3)13-18-36(30,20-19-34(24,35)7)31(40)41-21-28(37)38/h22-27,30H,9-21H2,1-8H3,(H,37,38)/t23-,24+,25-,26+,27+,30+,33-,34+,35+,36-/m0/s1

AuxInfo 1/1/N:30,31,32,28,29,26,25,27,35,33,4,5,7,6,8,12,11,9,13,10,34,36,18,14,16,15,19,3,2,17,1,24,22,21,23,20,39,40,38,37,41,42/E:(2,3)(4,5)(37,38)/F:30,31,32,28,29,26,25,27,35,33,4,5,7,6,8,12,11,9,13,10,34,36,18,14,16,15,19,3,2,17,1,24,22,21,23,20,40,39,38,37,41,42/E:(2,3)(4,5)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s7;;s6;s8;s10;s4;s5;s6;s14;s7s17;s8;s1s9s10s17;s13s14;s12s15s16;s11s15s21;s16s19;s21;s22;s23;s24;s24;;;;s2;s3;s30s33;s18s31s32;d1;d2;d3;s3;s1s34;s2s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;/rC:;-9.4348,-4.0732,0;.5,2.5981,0;-2.683,-3.4472,0;-3.6775,-3.5517,0;-5.4409,-1.1246,0;.3274,-2.5982,0;-6.6611,-3.8653,0;.1195,-1.6201,0;-1.4628,-.7065,0;-4.4464,-1.0201,0;-5.6666,-3.7607,0;-2.4573,-.8111,0;-2.2763,-2.5336,0;-4.2653,-2.7427,0;-5.8476,-2.0382,0;-1.2817,-2.4291,0;-.5386,-3.0982,0;-7.2489,-3.0563,0;-.875,-1.5155,0;-2.864,-1.7246,0;-5.2598,-2.8472,0;-3.8586,-1.8291,0;-6.8421,-2.1427,0;-1.8695,-1.6201,0;-4.8531,-1.9337,0;-3.2708,-2.6381,0;-8.5401,-1.7193,0;-6.7201,-.397,0;-11.5188,-6.2312,0;-.319,-5.1018,0;1.0778,-5.323,0;-10.1295,-4.7925,0;0,1.7321,0;-10.8241,-5.5119,0;.49,-4.514,0;1,0,0;-9.7105,-3.1119,0;1.5,2.5981,0;0,3.4641,0;-.5,.866,0;-8.4645,-4.3151,0;-2.1978,-3.5681,0;-2.7179,-3.9459,0;-3.5397,-4.0323,0;-4.1269,-3.7709,0;-5.926,-1.0037,0;-5.406,-.6259,0;.803,-2.4437,0;.5308,-3.055,0;-6.5233,-4.3459,0;-7.1105,-4.0845,0;.1195,-1.1201,0;.6168,-1.5678,0;-1.6006,-.2259,0;-1.0134,-.4873,0;-4.5842,-.5395,0;-3.997,-.8009,0;-5.1814,-3.8817,0;-5.7014,-4.2595,0;-2.9425,-.6901,0;-2.4224,-.3123,0;-1.9824,-2.9381,0;-4.4687,-3.1994,0;-6.051,-2.495,0;-.7927,-2.3251,0;-.9102,-3.4328,0;-7.6634,-2.7767,0;-1.8173,-2.1173,0;-1.9218,-1.1228,0;-1.3723,-1.5678,0;-5.3099,-1.7303,0;-4.3963,-2.137,0;-4.6497,-1.4769,0;-3.6753,-2.932,0;-2.8663,-2.3443,0;-2.9769,-3.0427,0;-8.6611,-2.2045,0;-8.4192,-1.2342,0;-9.0253,-1.5984,0;-7.2188,-.3621,0;-6.2213,-.4319,0;-6.6852,.1018,0;-11.8785,-5.8839,0;-11.1591,-6.5785,0;-11.8661,-6.5909,0;-.0251,-5.5063,0;-.6129,-4.6973,0;-.7235,-5.3957,0;.6733,-5.6169,0;1.4823,-5.0291,0;1.3717,-5.7275,0;-10.4891,-4.4452,0;-9.7698,-5.1398,0;.433,1.4821,0;-.433,1.9821,0;-10.4645,-5.8592,0;-11.1838,-5.1645,0;.8945,-4.2201,0;.25,3.8971,0;

Duplicates CHEMBL5188875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188875.sdf

Formula	C₃₆H₅₈O₆
MW	586.85
InChIKey	DQYHBJPTKYGXJI-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.02
logP	8.0636
PSA	89.9
MR	167.638
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.8489
PM7_Total_Energy_ev	-6979.38574
PM7_Electronic_Energy_ev	-82879.91926
PM7_Dipole_Debye	2.41781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.945
PM7_LUMO_Energy_ev	0.551
PM7_COSMO_Area_square_ang	565.87
PM7_COSMO_Volue_cubic_ang	762.77
PM7_Electron_Affinity_ev	-0.551
PM7_Ionization_Energy_ev	9.945
PM7_Energy_Gap_ev	10.496
PM7_Global_Hardness_ev	5.248
PM7_Global_Softness_ev	0.19054878048780488
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.312
PM7_Electrophilicity_ev	2.1019254001524392
OPENEYE_Name	2-[(1~{S},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-butanoyloxy-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carbonyl]oxyacetic acid
SMILES	C(=O)(C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CCC)C)C(C)C)OCC(=O)O
Canonical_SMILES	CCCC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(C)C)C(=O)OCC(=O)O)C)C
InChI	1/C36H58O6/c1-9-10-29(39)42-27-15-16-33(6)25(32(27,4)5)14-17-35(8)26(33)12-11-24-30-23(22(2)3)13-18-36(30,20-19-34(24,35)7)31(40)41-21-28(37)38/h22-27,30H,9-21H2,1-8H3,(H,37,38)/f/h37H
InChI_3D	1S/C36H58O6/c1-9-10-29(39)42-27-15-16-33(6)25(32(27,4)5)14-17-35(8)26(33)12-11-24-30-23(22(2)3)13-18-36(30,20-19-34(24,35)7)31(40)41-21-28(37)38/h22-27,30H,9-21H2,1-8H3,(H,37,38)/t23-,24+,25-,26+,27+,30+,33-,34+,35+,36-/m0/s1
AuxInfo	1/1/N:30,31,32,28,29,26,25,27,35,33,4,5,7,6,8,12,11,9,13,10,34,36,18,14,16,15,19,3,2,17,1,24,22,21,23,20,39,40,38,37,41,42/E:(2,3)(4,5)(37,38)/F:30,31,32,28,29,26,25,27,35,33,4,5,7,6,8,12,11,9,13,10,34,36,18,14,16,15,19,3,2,17,1,24,22,21,23,20,40,39,38,37,41,42/E:(2,3)(4,5)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s7;;s6;s8;s10;s4;s5;s6;s14;s7s17;s8;s1s9s10s17;s13s14;s12s15s16;s11s15s21;s16s19;s21;s22;s23;s24;s24;;;;s2;s3;s30s33;s18s31s32;d1;d2;d3;s3;s1s34;s2s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;/rC:;-9.4348,-4.0732,0;.5,2.5981,0;-2.683,-3.4472,0;-3.6775,-3.5517,0;-5.4409,-1.1246,0;.3274,-2.5982,0;-6.6611,-3.8653,0;.1195,-1.6201,0;-1.4628,-.7065,0;-4.4464,-1.0201,0;-5.6666,-3.7607,0;-2.4573,-.8111,0;-2.2763,-2.5336,0;-4.2653,-2.7427,0;-5.8476,-2.0382,0;-1.2817,-2.4291,0;-.5386,-3.0982,0;-7.2489,-3.0563,0;-.875,-1.5155,0;-2.864,-1.7246,0;-5.2598,-2.8472,0;-3.8586,-1.8291,0;-6.8421,-2.1427,0;-1.8695,-1.6201,0;-4.8531,-1.9337,0;-3.2708,-2.6381,0;-8.5401,-1.7193,0;-6.7201,-.397,0;-11.5188,-6.2312,0;-.319,-5.1018,0;1.0778,-5.323,0;-10.1295,-4.7925,0;0,1.7321,0;-10.8241,-5.5119,0;.49,-4.514,0;1,0,0;-9.7105,-3.1119,0;1.5,2.5981,0;0,3.4641,0;-.5,.866,0;-8.4645,-4.3151,0;-2.1978,-3.5681,0;-2.7179,-3.9459,0;-3.5397,-4.0323,0;-4.1269,-3.7709,0;-5.926,-1.0037,0;-5.406,-.6259,0;.803,-2.4437,0;.5308,-3.055,0;-6.5233,-4.3459,0;-7.1105,-4.0845,0;.1195,-1.1201,0;.6168,-1.5678,0;-1.6006,-.2259,0;-1.0134,-.4873,0;-4.5842,-.5395,0;-3.997,-.8009,0;-5.1814,-3.8817,0;-5.7014,-4.2595,0;-2.9425,-.6901,0;-2.4224,-.3123,0;-1.9824,-2.9381,0;-4.4687,-3.1994,0;-6.051,-2.495,0;-.7927,-2.3251,0;-.9102,-3.4328,0;-7.6634,-2.7767,0;-1.8173,-2.1173,0;-1.9218,-1.1228,0;-1.3723,-1.5678,0;-5.3099,-1.7303,0;-4.3963,-2.137,0;-4.6497,-1.4769,0;-3.6753,-2.932,0;-2.8663,-2.3443,0;-2.9769,-3.0427,0;-8.6611,-2.2045,0;-8.4192,-1.2342,0;-9.0253,-1.5984,0;-7.2188,-.3621,0;-6.2213,-.4319,0;-6.6852,.1018,0;-11.8785,-5.8839,0;-11.1591,-6.5785,0;-11.8661,-6.5909,0;-.0251,-5.5063,0;-.6129,-4.6973,0;-.7235,-5.3957,0;.6733,-5.6169,0;1.4823,-5.0291,0;1.3717,-5.7275,0;-10.4891,-4.4452,0;-9.7698,-5.1398,0;.433,1.4821,0;-.433,1.9821,0;-10.4645,-5.8592,0;-11.1838,-5.1645,0;.8945,-4.2201,0;.25,3.8971,0;
Duplicates	CHEMBL5188875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188875.sdf