CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198553 (2541476)

Formula C₃₇H₆₁NO₅

MW 599.89

InChIKey PCPJPPRBRQOJQS-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 108

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.76

logP 8.4176

PSA 92.7

MR 174.162

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.74086

PM7_Total_Energy_ev -7034.23254

PM7_Electronic_Energy_ev -86656.81961

PM7_Dipole_Debye 3.73751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev 0.672

PM7_COSMO_Area_square_ang 575.12

PM7_COSMO_Volue_cubic_ang 793.38

PM7_Electron_Affinity_ev -0.672

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 10.374

PM7_Global_Hardness_ev 5.187

PM7_Global_Softness_ev 0.192789666473877

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.29675

PM7_Electrophilicity_ev 1.9650303643724696

OPENEYE_Name 3-[[(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]amino]propanoic acid

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

InChI 1/C37H61NO5/c1-9-10-30(41)43-28-15-17-34(6)26(33(28,4)5)14-18-36(8)27(34)12-11-25-31-24(23(2)3)13-19-37(31,21-20-35(25,36)7)32(42)38-22-16-29(39)40/h23-28,31H,9-22H2,1-8H3,(H,38,42)(H,39,40)/f/h38-39H

InChI_3D 1S/C37H61NO5/c1-9-10-30(41)43-28-15-17-34(6)26(33(28,4)5)14-18-36(8)27(34)12-11-25-31-24(23(2)3)13-19-37(31,21-20-35(25,36)7)32(42)38-22-16-29(39)40/h23-28,31H,9-22H2,1-8H3,(H,38,42)(H,39,40)/t24-,25+,26-,27+,28+,31+,34-,35+,36+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,28,29,26,25,27,35,34,4,5,7,6,8,33,12,11,9,13,10,36,37,18,14,16,15,19,2,3,17,1,24,22,21,23,20,38,40,42,41,39,43/E:(2,3)(4,5)(39,40)/F:30,31,32,28,29,26,25,27,35,34,4,5,7,6,8,33,12,11,9,13,10,36,37,18,14,16,15,19,2,3,17,1,24,22,21,23,20,38,42,40,41,39,43/E:(2,3)(4,5)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s7;;s6;s8;s10;s4;s5;s6;s14;s7s17;s8;s1s9s10s17;s13s14;s12s15s16;s11s15s21;s16s19;s21;s22;s23;s24;s24;;;;s2;s3;s30s34;s33;s18s31s32;s1s36;d1;d2;d3;s2;s3s19;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;s36;s37;s38;s42;/rC:;1,3.4641,0;-9.4348,-4.0732,0;-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;.5,2.5981,0;-10.1295,-4.7925,0;-10.8241,-5.5119,0;0,1.7321,0;.49,-4.514,0;-.5,.866,0;1,0,0;2,3.4641,0;-9.7105,-3.1119,0;.5,4.3301,0;-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;.933,2.3481,0;.067,2.8481,0;-10.4891,-4.4452,0;-9.7698,-5.1398,0;-10.4645,-5.8592,0;-11.1838,-5.1645,0;.433,1.4821,0;-.433,1.9821,0;.8945,-4.2201,0;-1,.866,0;.75,4.7631,0;

Duplicates CHEMBL5198553

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198553.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198553.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198553.sdf

Formula	C₃₇H₆₁NO₅
MW	599.89
InChIKey	PCPJPPRBRQOJQS-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	108
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.76
logP	8.4176
PSA	92.7
MR	174.162
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.74086
PM7_Total_Energy_ev	-7034.23254
PM7_Electronic_Energy_ev	-86656.81961
PM7_Dipole_Debye	3.73751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	0.672
PM7_COSMO_Area_square_ang	575.12
PM7_COSMO_Volue_cubic_ang	793.38
PM7_Electron_Affinity_ev	-0.672
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	10.374
PM7_Global_Hardness_ev	5.187
PM7_Global_Softness_ev	0.192789666473877
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.29675
PM7_Electrophilicity_ev	1.9650303643724696
OPENEYE_Name	3-[[(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]amino]propanoic acid
SMILES	C(=O)(C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CCC)C)C(C)C)NCCC(=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)NCCC(=O)O)C)C
InChI	1/C37H61NO5/c1-9-10-30(41)43-28-15-17-34(6)26(33(28,4)5)14-18-36(8)27(34)12-11-25-31-24(23(2)3)13-19-37(31,21-20-35(25,36)7)32(42)38-22-16-29(39)40/h23-28,31H,9-22H2,1-8H3,(H,38,42)(H,39,40)/f/h38-39H
InChI_3D	1S/C37H61NO5/c1-9-10-30(41)43-28-15-17-34(6)26(33(28,4)5)14-18-36(8)27(34)12-11-25-31-24(23(2)3)13-19-37(31,21-20-35(25,36)7)32(42)38-22-16-29(39)40/h23-28,31H,9-22H2,1-8H3,(H,38,42)(H,39,40)/t24-,25+,26-,27+,28+,31+,34-,35+,36+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,28,29,26,25,27,35,34,4,5,7,6,8,33,12,11,9,13,10,36,37,18,14,16,15,19,2,3,17,1,24,22,21,23,20,38,40,42,41,39,43/E:(2,3)(4,5)(39,40)/F:30,31,32,28,29,26,25,27,35,34,4,5,7,6,8,33,12,11,9,13,10,36,37,18,14,16,15,19,2,3,17,1,24,22,21,23,20,38,42,40,41,39,43/E:(2,3)(4,5)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s7;;s6;s8;s10;s4;s5;s6;s14;s7s17;s8;s1s9s10s17;s13s14;s12s15s16;s11s15s21;s16s19;s21;s22;s23;s24;s24;;;;s2;s3;s30s34;s33;s18s31s32;s1s36;d1;d2;d3;s2;s3s19;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;s36;s37;s38;s42;/rC:;1,3.4641,0;-9.4348,-4.0732,0;-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;.5,2.5981,0;-10.1295,-4.7925,0;-10.8241,-5.5119,0;0,1.7321,0;.49,-4.514,0;-.5,.866,0;1,0,0;2,3.4641,0;-9.7105,-3.1119,0;.5,4.3301,0;-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;.933,2.3481,0;.067,2.8481,0;-10.4891,-4.4452,0;-9.7698,-5.1398,0;-10.4645,-5.8592,0;-11.1838,-5.1645,0;.433,1.4821,0;-.433,1.9821,0;.8945,-4.2201,0;-1,.866,0;.75,4.7631,0;
Duplicates	CHEMBL5198553
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198553.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198553.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198553.sdf