CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106076_s0 (6371)

Formula C₃₈H₅₃F₃O₄

MW 630.83

InChIKey UXXOACZZNSBGBV-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 103

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 10.83

logP 10.0529

PSA 63.6

MR 172.028

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.84068

PM7_Total_Energy_ev -7962.67197

PM7_Electronic_Energy_ev -90257.95472

PM7_Dipole_Debye 6.52627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.947

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 561.88

PM7_COSMO_Volue_cubic_ang 775.19

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.947

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -5.4835

PM7_Electronigativity_ev 5.4835

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 3.3682953119749075

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})-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-[2-(trifluoromethyl)benzoyl]oxy-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 c1ccc(c(c1)C(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(C)C)C)C(F)(F)F

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)c1ccccc1C(F)(F)F)C(=O)O)C

InChI 1/C38H53F3O4/c1-22(2)23-14-19-37(32(43)44)21-20-35(6)26(30(23)37)12-13-28-34(5)17-16-29(33(3,4)27(34)15-18-36(28,35)7)45-31(42)24-10-8-9-11-25(24)38(39,40)41/h8-11,22-23,26-30H,12-21H2,1-7H3,(H,43,44)/f/h43H

InChI_3D 1S/C38H53F3O4/c1-22(2)23-14-19-37(32(43)44)21-20-35(6)26(30(23)37)12-13-28-34(5)17-16-29(33(3,4)27(34)15-18-36(28,35)7)45-31(42)24-10-8-9-11-25(24)38(39,40)41/h8-11,22-23,26-30H,12-21H2,1-7H3,(H,43,44)/t23-,26+,27-,28+,29-,30-,34-,35+,36+,37+/m0/s1

AuxInfo 1/1/N:35,36,33,34,31,30,32,1,2,3,4,9,10,12,11,13,17,16,14,18,15,37,23,5,6,19,21,20,24,22,7,8,29,27,26,28,25,38,43,44,45,39,40,41,42/E:(1,2)(3,4)(39,40,41)(43,44)/F:35,36,33,34,31,30,32,1,2,3,4,9,10,12,11,13,17,16,14,18,15,37,23,5,6,19,21,20,24,22,7,8,29,27,26,28,25,38,43,44,45,39,41,40,42/E:(1,2)(3,4)(39,40,41)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;;;;s12;;s11;s13;s15;s9;s10;s11;s19;s12s22;s13;s8s14s15s22;s18s19;s17s20s21;s16s20s26;s21s24;s26;s27;s28;s29;s29;;;s23s35s36;s6;d7;d8;s8;s7s24;s38;s38;s38;s1;s2;s3;s4;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;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;8.8553,8.6483,0;4.8563,6.8908,0;4.5115,5.9521,0;6.4331,3.6483,0;6.4163,9.6018,0;3.4771,3.1361,0;7.3138,9.1608,0;7.8122,7.403,0;6.7779,4.587,0;3.8219,4.0747,0;7.4675,6.4643,0;5.8416,7.0615,0;5.152,5.1842,0;5.4478,3.4775,0;6.1864,8.0002,0;5.7195,8.8845,0;4.1177,2.3681,0;7.1717,8.1709,0;6.4821,6.2936,0;4.8072,4.2455,0;6.1373,5.3549,0;5.103,2.5389,0;5.4968,6.1228,0;4.4625,3.3068,0;5.7926,4.4162,0;5.0978,.7889,0;6.8255,2.2299,0;3.8307,9.5879,0;3.9581,10.9964,0;4.5986,10.2284,0;0,3.7604,0;1.7379,3.0001,0;9.1001,9.6179,0;9.5726,7.9516,0;2.5995,1.4976,0;-1,3.7604,0;1,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.8578,7.3908,0;4.3642,6.979,0;4.0792,6.2034,0;4.189,5.57,0;6.4316,3.1483,0;6.9252,3.56,0;6.6825,10.025,0;6.0232,9.9108,0;3.0449,3.3873,0;3.1546,2.754,0;7.7986,9.0384,0;7.4862,9.6301,0;8.2445,7.1517,0;8.1348,7.7851,0;7.2101,4.3357,0;7.1004,4.969,0;3.8234,4.5747,0;3.3298,4.163,0;7.466,5.9643,0;7.9596,6.376,0;6.3343,7.1469,0;4.6594,5.0988,0;5.1275,3.8615,0;5.6875,7.9668,0;5.3042,8.6061,0;4.2873,1.8978,0;5.4115,6.6155,0;5.5822,5.6302,0;5.0042,6.0375,0;3.9931,3.4792,0;4.9318,3.1344,0;4.2901,2.8375,0;5.3232,4.5886,0;6.2619,4.2438,0;5.6202,3.9469,0;4.5978,.7903,0;5.5978,.7874,0;5.0963,.2889,0;6.7372,1.7377,0;6.9138,2.722,0;7.3176,2.1416,0;3.5104,9.9719,0;4.151,9.2039,0;3.4467,9.2676,0;4.3421,11.3166,0;3.5741,10.6761,0;3.6378,11.3803,0;4.9826,10.5487,0;10.0537,8.088,0;

Duplicates CHEMBL106076_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106076_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106076_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106076_s0.sdf

Formula	C₃₈H₅₃F₃O₄
MW	630.83
InChIKey	UXXOACZZNSBGBV-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	103
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	10.83
logP	10.0529
PSA	63.6
MR	172.028
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.84068
PM7_Total_Energy_ev	-7962.67197
PM7_Electronic_Energy_ev	-90257.95472
PM7_Dipole_Debye	6.52627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.947
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	561.88
PM7_COSMO_Volue_cubic_ang	775.19
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.947
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-5.4835
PM7_Electronigativity_ev	5.4835
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	3.3682953119749075
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})-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-[2-(trifluoromethyl)benzoyl]oxy-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	c1ccc(c(c1)C(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(C)C)C)C(F)(F)F
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)c1ccccc1C(F)(F)F)C(=O)O)C
InChI	1/C38H53F3O4/c1-22(2)23-14-19-37(32(43)44)21-20-35(6)26(30(23)37)12-13-28-34(5)17-16-29(33(3,4)27(34)15-18-36(28,35)7)45-31(42)24-10-8-9-11-25(24)38(39,40)41/h8-11,22-23,26-30H,12-21H2,1-7H3,(H,43,44)/f/h43H
InChI_3D	1S/C38H53F3O4/c1-22(2)23-14-19-37(32(43)44)21-20-35(6)26(30(23)37)12-13-28-34(5)17-16-29(33(3,4)27(34)15-18-36(28,35)7)45-31(42)24-10-8-9-11-25(24)38(39,40)41/h8-11,22-23,26-30H,12-21H2,1-7H3,(H,43,44)/t23-,26+,27-,28+,29-,30-,34-,35+,36+,37+/m0/s1
AuxInfo	1/1/N:35,36,33,34,31,30,32,1,2,3,4,9,10,12,11,13,17,16,14,18,15,37,23,5,6,19,21,20,24,22,7,8,29,27,26,28,25,38,43,44,45,39,40,41,42/E:(1,2)(3,4)(39,40,41)(43,44)/F:35,36,33,34,31,30,32,1,2,3,4,9,10,12,11,13,17,16,14,18,15,37,23,5,6,19,21,20,24,22,7,8,29,27,26,28,25,38,43,44,45,39,41,40,42/E:(1,2)(3,4)(39,40,41)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;;;;s12;;s11;s13;s15;s9;s10;s11;s19;s12s22;s13;s8s14s15s22;s18s19;s17s20s21;s16s20s26;s21s24;s26;s27;s28;s29;s29;;;s23s35s36;s6;d7;d8;s8;s7s24;s38;s38;s38;s1;s2;s3;s4;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;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;8.8553,8.6483,0;4.8563,6.8908,0;4.5115,5.9521,0;6.4331,3.6483,0;6.4163,9.6018,0;3.4771,3.1361,0;7.3138,9.1608,0;7.8122,7.403,0;6.7779,4.587,0;3.8219,4.0747,0;7.4675,6.4643,0;5.8416,7.0615,0;5.152,5.1842,0;5.4478,3.4775,0;6.1864,8.0002,0;5.7195,8.8845,0;4.1177,2.3681,0;7.1717,8.1709,0;6.4821,6.2936,0;4.8072,4.2455,0;6.1373,5.3549,0;5.103,2.5389,0;5.4968,6.1228,0;4.4625,3.3068,0;5.7926,4.4162,0;5.0978,.7889,0;6.8255,2.2299,0;3.8307,9.5879,0;3.9581,10.9964,0;4.5986,10.2284,0;0,3.7604,0;1.7379,3.0001,0;9.1001,9.6179,0;9.5726,7.9516,0;2.5995,1.4976,0;-1,3.7604,0;1,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.8578,7.3908,0;4.3642,6.979,0;4.0792,6.2034,0;4.189,5.57,0;6.4316,3.1483,0;6.9252,3.56,0;6.6825,10.025,0;6.0232,9.9108,0;3.0449,3.3873,0;3.1546,2.754,0;7.7986,9.0384,0;7.4862,9.6301,0;8.2445,7.1517,0;8.1348,7.7851,0;7.2101,4.3357,0;7.1004,4.969,0;3.8234,4.5747,0;3.3298,4.163,0;7.466,5.9643,0;7.9596,6.376,0;6.3343,7.1469,0;4.6594,5.0988,0;5.1275,3.8615,0;5.6875,7.9668,0;5.3042,8.6061,0;4.2873,1.8978,0;5.4115,6.6155,0;5.5822,5.6302,0;5.0042,6.0375,0;3.9931,3.4792,0;4.9318,3.1344,0;4.2901,2.8375,0;5.3232,4.5886,0;6.2619,4.2438,0;5.6202,3.9469,0;4.5978,.7903,0;5.5978,.7874,0;5.0963,.2889,0;6.7372,1.7377,0;6.9138,2.722,0;7.3176,2.1416,0;3.5104,9.9719,0;4.151,9.2039,0;3.4467,9.2676,0;4.3421,11.3166,0;3.5741,10.6761,0;3.6378,11.3803,0;4.9826,10.5487,0;10.0537,8.088,0;
Duplicates	CHEMBL106076_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106076_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106076_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106076_s0.sdf