CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110169_s0 (10979)

Formula C₃₇H₅₂F₂O₄

MW 598.82

InChIKey JHOUMUKNIIOURU-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 10.2

logP 9.3123

PSA 63.6

MR 166.942

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.15244

PM7_Total_Energy_ev -7360.02584

PM7_Electronic_Energy_ev -82608.70299

PM7_Dipole_Debye 4.34727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 546.18

PM7_COSMO_Volue_cubic_ang 743.92

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -5.5755

PM7_Electronigativity_ev 5.5755

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 3.5089965289536065

OPENEYE_Name (1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-(3,5-difluorobenzoyl)oxy-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}-carboxylic acid

SMILES c1c(cc(cc1F)F)C(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(C)C)C

Canonical_SMILES CC([C@@H]1CC[C@@]2([C@@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)c1cc(F)cc(c1)F)C(=O)O)C

InChI 1/C37H52F2O4/c1-21(2)25-10-15-37(32(41)42)17-16-35(6)26(30(25)37)8-9-28-34(5)13-12-29(33(3,4)27(34)11-14-36(28,35)7)43-31(40)22-18-23(38)20-24(39)19-22/h18-21,25-30H,8-17H2,1-7H3,(H,41,42)/f/h41H

InChI_3D 1S/C37H52F2O4/c1-21(2)25-10-15-37(32(41)42)17-16-35(6)26(30(25)37)8-9-28-34(5)13-12-29(33(3,4)27(34)11-14-36(28,35)7)43-31(40)22-18-23(38)20-24(39)19-22/h18-21,25-30H,8-17H2,1-7H3,(H,41,42)/t25-,26+,27-,28+,29-,30-,34-,35+,36+,37+/m0/s1

AuxInfo 1/1/N:35,36,33,34,31,30,32,9,10,12,11,13,17,16,14,18,15,1,2,3,37,4,5,6,23,19,21,20,24,22,7,8,29,27,26,28,25,42,43,38,39,40,41/E:(1,2)(3,4)(18,19)(23,24)(38,39)(41,42)/F:35,36,33,34,31,30,32,9,10,12,11,13,17,16,14,18,15,1,2,3,37,4,5,6,23,19,21,20,24,22,7,8,29,27,26,28,25,42,43,38,40,39,41/E:(1,2)(3,4)(18,19)(23,24)(38,39)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;s9;;;;s12;;s11;s13;s15;s9;s10;s11;s19;s12s22;s13;s8s14s15s22;s18s19;s17s20s21;s16s20s26;s21s24;s26;s27;s28;s29;s29;;;s23s35s36;d7;d8;s8;s7s24;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s40;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-11.0547,-2.8321,0;-7.5292,-.2529,0;-6.5442,-.4251,0;-5.514,-3.2427,0;-10.6571,-.2437,0;-3.589,-.9418,0;-10.7254,-1.2414,0;-9.4543,-2.5538,0;-6.4991,-3.0705,0;-4.5741,-.7695,0;-8.4692,-2.726,0;-8.1709,-1.0199,0;-6.2008,-1.3643,0;-4.8724,-2.4757,0;-9.156,-.8476,0;-9.6871,-.0004,0;-3.2456,-1.881,0;-9.7976,-1.6146,0;-7.8275,-1.9591,0;-5.2157,-1.5365,0;-6.8425,-2.1313,0;-3.8873,-2.6479,0;-7.1859,-1.1921,0;-4.2307,-1.7087,0;-5.8574,-2.3035,0;-2.3705,-3.5207,0;-4.4834,-4.2933,0;-9.3489,1.9866,0;-10.6314,2.5824,0;-10.288,1.6432,0;-2.5995,.495,0;-12.0164,-2.5579,0;-10.8114,-3.802,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.9626,-.0035,0;-7.3589,.2172,0;-6.5449,.0749,0;-6.0519,-.3376,0;-5.0807,-3.4921,0;-5.6844,-3.7128,0;-11.1567,-.2619,0;-10.7274,.2513,0;-3.5897,-.4418,0;-3.0967,-.8542,0;-10.8625,-1.7222,0;-11.2179,-1.1552,0;-9.4535,-3.0538,0;-9.9465,-2.6414,0;-6.4984,-3.5705,0;-6.9914,-3.158,0;-5.0074,-.5202,0;-4.4037,-.2994,0;-8.0358,-2.9754,0;-8.6395,-3.1961,0;-8.4918,-1.4033,0;-5.88,-.9808,0;-4.5515,-2.0922,0;-8.877,-.4327,0;-9.238,.2195,0;-2.9237,-2.2635,0;-6.8024,-1.5129,0;-7.5693,-.8712,0;-6.865,-.8086,0;-4.3168,-2.2013,0;-4.1446,-1.2162,0;-3.7382,-1.7948,0;-5.9435,-2.796,0;-5.7713,-1.811,0;-5.3649,-2.3896,0;-2.1211,-3.0873,0;-2.6199,-3.9541,0;-1.9371,-3.7701,0;-4.0133,-4.4636,0;-4.9535,-4.1229,0;-4.6538,-4.7633,0;-9.5205,2.4562,0;-9.1772,1.517,0;-8.8793,2.1583,0;-11.101,2.4107,0;-10.1618,2.7541,0;-10.8031,3.052,0;-10.7576,1.4715,0;-11.1706,-4.1499,0;

Duplicates CHEMBL110169_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110169_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110169_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110169_s0.sdf

Formula	C₃₇H₅₂F₂O₄
MW	598.82
InChIKey	JHOUMUKNIIOURU-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	10.2
logP	9.3123
PSA	63.6
MR	166.942
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.15244
PM7_Total_Energy_ev	-7360.02584
PM7_Electronic_Energy_ev	-82608.70299
PM7_Dipole_Debye	4.34727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	546.18
PM7_COSMO_Volue_cubic_ang	743.92
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-5.5755
PM7_Electronigativity_ev	5.5755
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	3.5089965289536065
OPENEYE_Name	(1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-(3,5-difluorobenzoyl)oxy-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}-carboxylic acid
SMILES	c1c(cc(cc1F)F)C(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@@]2([C@@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)c1cc(F)cc(c1)F)C(=O)O)C
InChI	1/C37H52F2O4/c1-21(2)25-10-15-37(32(41)42)17-16-35(6)26(30(25)37)8-9-28-34(5)13-12-29(33(3,4)27(34)11-14-36(28,35)7)43-31(40)22-18-23(38)20-24(39)19-22/h18-21,25-30H,8-17H2,1-7H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H52F2O4/c1-21(2)25-10-15-37(32(41)42)17-16-35(6)26(30(25)37)8-9-28-34(5)13-12-29(33(3,4)27(34)11-14-36(28,35)7)43-31(40)22-18-23(38)20-24(39)19-22/h18-21,25-30H,8-17H2,1-7H3,(H,41,42)/t25-,26+,27-,28+,29-,30-,34-,35+,36+,37+/m0/s1
AuxInfo	1/1/N:35,36,33,34,31,30,32,9,10,12,11,13,17,16,14,18,15,1,2,3,37,4,5,6,23,19,21,20,24,22,7,8,29,27,26,28,25,42,43,38,39,40,41/E:(1,2)(3,4)(18,19)(23,24)(38,39)(41,42)/F:35,36,33,34,31,30,32,9,10,12,11,13,17,16,14,18,15,1,2,3,37,4,5,6,23,19,21,20,24,22,7,8,29,27,26,28,25,42,43,38,40,39,41/E:(1,2)(3,4)(18,19)(23,24)(38,39)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;s9;;;;s12;;s11;s13;s15;s9;s10;s11;s19;s12s22;s13;s8s14s15s22;s18s19;s17s20s21;s16s20s26;s21s24;s26;s27;s28;s29;s29;;;s23s35s36;d7;d8;s8;s7s24;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s40;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-11.0547,-2.8321,0;-7.5292,-.2529,0;-6.5442,-.4251,0;-5.514,-3.2427,0;-10.6571,-.2437,0;-3.589,-.9418,0;-10.7254,-1.2414,0;-9.4543,-2.5538,0;-6.4991,-3.0705,0;-4.5741,-.7695,0;-8.4692,-2.726,0;-8.1709,-1.0199,0;-6.2008,-1.3643,0;-4.8724,-2.4757,0;-9.156,-.8476,0;-9.6871,-.0004,0;-3.2456,-1.881,0;-9.7976,-1.6146,0;-7.8275,-1.9591,0;-5.2157,-1.5365,0;-6.8425,-2.1313,0;-3.8873,-2.6479,0;-7.1859,-1.1921,0;-4.2307,-1.7087,0;-5.8574,-2.3035,0;-2.3705,-3.5207,0;-4.4834,-4.2933,0;-9.3489,1.9866,0;-10.6314,2.5824,0;-10.288,1.6432,0;-2.5995,.495,0;-12.0164,-2.5579,0;-10.8114,-3.802,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.9626,-.0035,0;-7.3589,.2172,0;-6.5449,.0749,0;-6.0519,-.3376,0;-5.0807,-3.4921,0;-5.6844,-3.7128,0;-11.1567,-.2619,0;-10.7274,.2513,0;-3.5897,-.4418,0;-3.0967,-.8542,0;-10.8625,-1.7222,0;-11.2179,-1.1552,0;-9.4535,-3.0538,0;-9.9465,-2.6414,0;-6.4984,-3.5705,0;-6.9914,-3.158,0;-5.0074,-.5202,0;-4.4037,-.2994,0;-8.0358,-2.9754,0;-8.6395,-3.1961,0;-8.4918,-1.4033,0;-5.88,-.9808,0;-4.5515,-2.0922,0;-8.877,-.4327,0;-9.238,.2195,0;-2.9237,-2.2635,0;-6.8024,-1.5129,0;-7.5693,-.8712,0;-6.865,-.8086,0;-4.3168,-2.2013,0;-4.1446,-1.2162,0;-3.7382,-1.7948,0;-5.9435,-2.796,0;-5.7713,-1.811,0;-5.3649,-2.3896,0;-2.1211,-3.0873,0;-2.6199,-3.9541,0;-1.9371,-3.7701,0;-4.0133,-4.4636,0;-4.9535,-4.1229,0;-4.6538,-4.7633,0;-9.5205,2.4562,0;-9.1772,1.517,0;-8.8793,2.1583,0;-11.101,2.4107,0;-10.1618,2.7541,0;-10.8031,3.052,0;-10.7576,1.4715,0;-11.1706,-4.1499,0;
Duplicates	CHEMBL110169_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110169_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110169_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110169_s0.sdf