CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191234 (2533531)

Formula C₃₅H₅₅NO₄

MW 553.82

InChIKey IPACCWMKAAYXIF-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.12

logP 8.2675

PSA 66.84

MR 166.158

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.96242

PM7_Total_Energy_ev -6410.78521

PM7_Electronic_Energy_ev -77265.21152

PM7_Dipole_Debye 2.70078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev 1.023

PM7_COSMO_Area_square_ang 522.3

PM7_COSMO_Volue_cubic_ang 722.5

PM7_Electron_Affinity_ev -1.023

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 10.061

PM7_Global_Hardness_ev 5.0305

PM7_Global_Softness_ev 0.19878739687903788

PM7_Chemical_Potential_ev -4.0075

PM7_Electronigativity_ev 4.0075

PM7_Back_Donation_Energy_ev -1.257625

PM7_Electrophilicity_ev 1.5962683878342112

OPENEYE_Name (1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-(pyrrolidine-1-carbonyloxy)-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 C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)N6CCCC6)C)C(=O)O)C

Canonical_SMILES O=C(N1CCCC1)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)O)C)C

InChI 1/C35H55NO4/c1-22(2)23-12-17-35(29(37)38)19-18-33(6)24(28(23)35)10-11-26-32(5)15-14-27(40-30(39)36-20-8-9-21-36)31(3,4)25(32)13-16-34(26,33)7/h23-28H,1,8-21H2,2-7H3,(H,37,38)/f/h37H

InChI_3D 1S/C35H55NO4/c1-22(2)23-12-17-35(29(37)38)19-18-33(6)24(28(23)35)10-11-26-32(5)15-14-27(40-30(39)36-20-8-9-21-36)31(3,4)25(32)13-16-34(26,33)7/h23-28H,1,8-21H2,2-7H3,(H,37,38)/t23-,24+,25-,26+,27-,28+,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:1,30,34,35,32,31,33,5,6,8,9,7,10,11,15,14,12,16,13,17,18,2,19,20,22,21,24,23,3,4,29,27,26,28,25,36,37,39,38,40/E:(3,4)(8,9)(20,21)(37,38)/F:1,30,34,35,32,31,33,5,6,8,9,7,10,11,15,14,12,16,13,17,18,2,19,20,22,21,24,23,3,4,29,27,26,28,25,36,39,37,38,40/E:(3,4)(8,9)(20,21)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s8;;;s7;;s10;s11;s13;s5;s6;s2s7;s8;s9;s10;s19s20;s11;s3s12s13s23;s16s20;s15s21s22;s14s21s26;s22s24;s2;s26;s27;s28;s29;s29;s4s17s18;d3;d4;s3;s4s24;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;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;s39;/rC:-7.5991,9.1236,0;-6.9552,8.3585,0;-3.4714,11.2705,0;.4993,2.5426,0;;1.0015,0,0;-5.5093,9.6259,0;-3.9294,6.9264,0;-3.2855,6.1613,0;-.3318,6.6868,0;-1.3536,3.8661,0;-4.6812,10.1863,0;-2.9077,9.747,0;-.9758,7.4518,0;-1.9975,4.6312,0;-2.2637,8.9819,0;-.3065,.9518,0;1.3133,.9518,0;-5.2322,8.665,0;-3.5888,7.8666,0;-2.3009,6.3365,0;-.6724,5.7465,0;-4.2328,8.6316,0;-.369,4.0413,0;-3.8922,9.5719,0;-2.6043,8.0417,0;-1.657,5.5714,0;-1.9603,7.2767,0;-.0285,4.9815,0;-7.2958,7.4183,0;-2.9449,7.1015,0;-1.013,4.8063,0;-1.3164,6.5116,0;.8383,4.4828,0;1.0944,6.3238,0;.5008,1.5426,0;-4.1918,11.9641,0;1.3645,3.0439,0;-2.5106,11.5476,0;-.3675,3.0413,0;-8.0914,9.036,0;-7.4288,9.5937,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.7447,10.067,0;-5.9726,9.4378,0;-4.3628,7.1757,0;-4.2502,6.5429,0;-3.7181,5.9106,0;-3.1137,5.6917,0;.1016,6.4374,0;-.011,7.0703,0;-1.7862,3.6155,0;-1.1819,3.3965,0;-4.3344,10.5465,0;-5.0031,10.5688,0;-2.475,9.9977,0;-3.0794,10.2166,0;-.5432,7.7025,0;-1.1475,7.9214,0;-2.4309,4.8805,0;-2.3184,4.2477,0;-1.8303,8.7326,0;-1.9429,9.3655,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.1966,8.1663,0;-3.4185,8.3367,0;-2.4712,5.8664,0;-.8427,5.2764,0;-4.4513,8.1819,0;.1235,3.9552,0;-7.7659,7.5886,0;-6.8257,7.248,0;-7.4661,6.9482,0;-3.415,7.2718,0;-2.4748,6.9312,0;-3.1152,6.6314,0;-1.3955,4.4844,0;-.6305,5.1283,0;-.691,4.4238,0;-1.6989,6.1896,0;-.9338,6.8336,0;-.9944,6.1291,0;.589,4.0494,0;1.0877,4.9162,0;1.2717,4.2335,0;1.4779,6.003,0;.7109,6.6446,0;1.4152,6.7073,0;-2.3904,12.033,0;

Duplicates CHEMBL5191234

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191234.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191234.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191234.sdf

Formula	C₃₅H₅₅NO₄
MW	553.82
InChIKey	IPACCWMKAAYXIF-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.12
logP	8.2675
PSA	66.84
MR	166.158
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.96242
PM7_Total_Energy_ev	-6410.78521
PM7_Electronic_Energy_ev	-77265.21152
PM7_Dipole_Debye	2.70078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	1.023
PM7_COSMO_Area_square_ang	522.3
PM7_COSMO_Volue_cubic_ang	722.5
PM7_Electron_Affinity_ev	-1.023
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	10.061
PM7_Global_Hardness_ev	5.0305
PM7_Global_Softness_ev	0.19878739687903788
PM7_Chemical_Potential_ev	-4.0075
PM7_Electronigativity_ev	4.0075
PM7_Back_Donation_Energy_ev	-1.257625
PM7_Electrophilicity_ev	1.5962683878342112
OPENEYE_Name	(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-(pyrrolidine-1-carbonyloxy)-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	C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)N6CCCC6)C)C(=O)O)C
Canonical_SMILES	O=C(N1CCCC1)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)O)C)C
InChI	1/C35H55NO4/c1-22(2)23-12-17-35(29(37)38)19-18-33(6)24(28(23)35)10-11-26-32(5)15-14-27(40-30(39)36-20-8-9-21-36)31(3,4)25(32)13-16-34(26,33)7/h23-28H,1,8-21H2,2-7H3,(H,37,38)/f/h37H
InChI_3D	1S/C35H55NO4/c1-22(2)23-12-17-35(29(37)38)19-18-33(6)24(28(23)35)10-11-26-32(5)15-14-27(40-30(39)36-20-8-9-21-36)31(3,4)25(32)13-16-34(26,33)7/h23-28H,1,8-21H2,2-7H3,(H,37,38)/t23-,24+,25-,26+,27-,28+,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:1,30,34,35,32,31,33,5,6,8,9,7,10,11,15,14,12,16,13,17,18,2,19,20,22,21,24,23,3,4,29,27,26,28,25,36,37,39,38,40/E:(3,4)(8,9)(20,21)(37,38)/F:1,30,34,35,32,31,33,5,6,8,9,7,10,11,15,14,12,16,13,17,18,2,19,20,22,21,24,23,3,4,29,27,26,28,25,36,39,37,38,40/E:(3,4)(8,9)(20,21)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s8;;;s7;;s10;s11;s13;s5;s6;s2s7;s8;s9;s10;s19s20;s11;s3s12s13s23;s16s20;s15s21s22;s14s21s26;s22s24;s2;s26;s27;s28;s29;s29;s4s17s18;d3;d4;s3;s4s24;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;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;s39;/rC:-7.5991,9.1236,0;-6.9552,8.3585,0;-3.4714,11.2705,0;.4993,2.5426,0;;1.0015,0,0;-5.5093,9.6259,0;-3.9294,6.9264,0;-3.2855,6.1613,0;-.3318,6.6868,0;-1.3536,3.8661,0;-4.6812,10.1863,0;-2.9077,9.747,0;-.9758,7.4518,0;-1.9975,4.6312,0;-2.2637,8.9819,0;-.3065,.9518,0;1.3133,.9518,0;-5.2322,8.665,0;-3.5888,7.8666,0;-2.3009,6.3365,0;-.6724,5.7465,0;-4.2328,8.6316,0;-.369,4.0413,0;-3.8922,9.5719,0;-2.6043,8.0417,0;-1.657,5.5714,0;-1.9603,7.2767,0;-.0285,4.9815,0;-7.2958,7.4183,0;-2.9449,7.1015,0;-1.013,4.8063,0;-1.3164,6.5116,0;.8383,4.4828,0;1.0944,6.3238,0;.5008,1.5426,0;-4.1918,11.9641,0;1.3645,3.0439,0;-2.5106,11.5476,0;-.3675,3.0413,0;-8.0914,9.036,0;-7.4288,9.5937,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.7447,10.067,0;-5.9726,9.4378,0;-4.3628,7.1757,0;-4.2502,6.5429,0;-3.7181,5.9106,0;-3.1137,5.6917,0;.1016,6.4374,0;-.011,7.0703,0;-1.7862,3.6155,0;-1.1819,3.3965,0;-4.3344,10.5465,0;-5.0031,10.5688,0;-2.475,9.9977,0;-3.0794,10.2166,0;-.5432,7.7025,0;-1.1475,7.9214,0;-2.4309,4.8805,0;-2.3184,4.2477,0;-1.8303,8.7326,0;-1.9429,9.3655,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.1966,8.1663,0;-3.4185,8.3367,0;-2.4712,5.8664,0;-.8427,5.2764,0;-4.4513,8.1819,0;.1235,3.9552,0;-7.7659,7.5886,0;-6.8257,7.248,0;-7.4661,6.9482,0;-3.415,7.2718,0;-2.4748,6.9312,0;-3.1152,6.6314,0;-1.3955,4.4844,0;-.6305,5.1283,0;-.691,4.4238,0;-1.6989,6.1896,0;-.9338,6.8336,0;-.9944,6.1291,0;.589,4.0494,0;1.0877,4.9162,0;1.2717,4.2335,0;1.4779,6.003,0;.7109,6.6446,0;1.4152,6.7073,0;-2.3904,12.033,0;
Duplicates	CHEMBL5191234
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191234.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191234.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191234.sdf