CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196520_p0 (2539319)

Formula C₃₁H₃₆N₂O₄

MW 500.64

InChIKey GTZBMWOKSAEHFN-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 6.24

PSA 87.66

MR 147.72

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.00151

PM7_Total_Energy_ev -5847.3822

PM7_Electronic_Energy_ev -55336.53033

PM7_Dipole_Debye 6.11076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 536.48

PM7_COSMO_Volue_cubic_ang 638.12

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.885564751177294

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(2-naphthyl)phenyl]methylamino]cyclohexene-1-carboxylic acid

SMILES c1ccc2cc(ccc2c1)c3ccc(cc3)CNC4CC(=CC(C4NC(=O)C)OC(CC)CC)C(=O)O

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc(cc1)c1ccc2c(c1)cccc2)C(=O)O)CC

InChI 1/C31H36N2O4/c1-4-27(5-2)37-29-18-26(31(35)36)17-28(30(29)33-20(3)34)32-19-21-10-12-23(13-11-21)25-15-14-22-8-6-7-9-24(22)16-25/h6-16,18,27-30,32H,4-5,17,19H2,1-3H3,(H,33,34)(H,35,36)/f/h33,35H

InChI_3D 1S/C31H36N2O4/c1-4-27(5-2)37-29-18-26(31(35)36)17-28(30(29)33-20(3)34)32-19-21-10-12-23(13-11-21)25-15-14-22-8-6-7-9-24(22)16-25/h6-16,18,27-30,32H,4-5,17,19H2,1-3H3,(H,33,34)(H,35,36)/t28-,29+,30+/m0/s1

AuxInfo 1/1/N:26,27,25,29,30,1,2,3,4,9,10,7,8,5,6,11,21,17,28,20,16,12,14,13,15,18,31,23,22,24,19,33,32,35,34,36,37/E:(1,2)(4,5)(10,11)(12,13)(35,36)/F:26,27,25,29,30,1,2,3,4,9,10,7,8,5,6,11,21,17,28,20,16,12,14,13,15,18,31,23,22,24,19,33,32,35,36,34,37/E:(1,2)(4,5)(10,11)(12,13)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3s5;d4s11s12;s7d8;s6d11s14;s9d10;;d17;s18;;s18;s17;s21;s22s23;s20;;;s16;s26;s27;s29s30;s20s24;s23s28;d19;d20;s19;s22s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s36;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;4.9856,2.8833,0;5.8535,1.381,0;5.856,3.3862,0;6.7239,1.8839,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;4.9888,1.8833,0;3.4735,1.0079,0;6.7296,2.889,0;11.304,3.7276,0;10.9558,2.7902,0;11.5958,2.0218,0;8.8159,6.5898,0;9.9708,2.6173,0;10.6607,4.5,0;9.3275,3.3897,0;9.6692,4.335,0;8.8215,7.5898,0;12.0597,7.5993,0;14.0402,4.1239,0;7.5955,3.3892,0;12.5549,6.7304,0;13.5451,4.9928,0;13.05,5.8616,0;9.6791,6.0849,0;8.4614,3.8894,0;12.5812,2.1918,0;7.947,6.0947,0;11.2503,1.0834,0;12.1811,5.3665,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;4.5522,3.1326,0;5.853,.881,0;5.8544,3.8862,0;7.1563,1.6327,0;2.5999,2.0124,0;11.7968,3.812,0;9.5372,2.3685,0;10.141,2.1471,0;10.4933,4.9712,0;9.0055,3.0072,0;9.1769,4.4226,0;8.3215,7.5926,0;9.3215,7.587,0;8.8243,8.0898,0;12.4942,7.8468,0;11.6253,7.3517,0;11.8122,8.0337,0;14.4746,4.3715,0;13.6058,3.8764,0;14.2878,3.6895,0;7.3454,3.8222,0;7.8456,2.9563,0;12.1204,6.4829,0;12.9893,6.978,0;13.1107,4.7452,0;13.9795,5.2403,0;13.4844,6.1092,0;10.1135,6.3325,0;8.4612,4.3894,0;11.5703,.6992,0;

Duplicates CHEMBL5196520_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p0.sdf

Formula	C₃₁H₃₆N₂O₄
MW	500.64
InChIKey	GTZBMWOKSAEHFN-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	6.24
PSA	87.66
MR	147.72
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.00151
PM7_Total_Energy_ev	-5847.3822
PM7_Electronic_Energy_ev	-55336.53033
PM7_Dipole_Debye	6.11076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	536.48
PM7_COSMO_Volue_cubic_ang	638.12
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.885564751177294
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(2-naphthyl)phenyl]methylamino]cyclohexene-1-carboxylic acid
SMILES	c1ccc2cc(ccc2c1)c3ccc(cc3)CNC4CC(=CC(C4NC(=O)C)OC(CC)CC)C(=O)O
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1ccc(cc1)c1ccc2c(c1)cccc2)C(=O)O)CC
InChI	1/C31H36N2O4/c1-4-27(5-2)37-29-18-26(31(35)36)17-28(30(29)33-20(3)34)32-19-21-10-12-23(13-11-21)25-15-14-22-8-6-7-9-24(22)16-25/h6-16,18,27-30,32H,4-5,17,19H2,1-3H3,(H,33,34)(H,35,36)/f/h33,35H
InChI_3D	1S/C31H36N2O4/c1-4-27(5-2)37-29-18-26(31(35)36)17-28(30(29)33-20(3)34)32-19-21-10-12-23(13-11-21)25-15-14-22-8-6-7-9-24(22)16-25/h6-16,18,27-30,32H,4-5,17,19H2,1-3H3,(H,33,34)(H,35,36)/t28-,29+,30+/m0/s1
AuxInfo	1/1/N:26,27,25,29,30,1,2,3,4,9,10,7,8,5,6,11,21,17,28,20,16,12,14,13,15,18,31,23,22,24,19,33,32,35,34,36,37/E:(1,2)(4,5)(10,11)(12,13)(35,36)/F:26,27,25,29,30,1,2,3,4,9,10,7,8,5,6,11,21,17,28,20,16,12,14,13,15,18,31,23,22,24,19,33,32,35,36,34,37/E:(1,2)(4,5)(10,11)(12,13)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3s5;d4s11s12;s7d8;s6d11s14;s9d10;;d17;s18;;s18;s17;s21;s22s23;s20;;;s16;s26;s27;s29s30;s20s24;s23s28;d19;d20;s19;s22s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s36;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;4.9856,2.8833,0;5.8535,1.381,0;5.856,3.3862,0;6.7239,1.8839,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;4.9888,1.8833,0;3.4735,1.0079,0;6.7296,2.889,0;11.304,3.7276,0;10.9558,2.7902,0;11.5958,2.0218,0;8.8159,6.5898,0;9.9708,2.6173,0;10.6607,4.5,0;9.3275,3.3897,0;9.6692,4.335,0;8.8215,7.5898,0;12.0597,7.5993,0;14.0402,4.1239,0;7.5955,3.3892,0;12.5549,6.7304,0;13.5451,4.9928,0;13.05,5.8616,0;9.6791,6.0849,0;8.4614,3.8894,0;12.5812,2.1918,0;7.947,6.0947,0;11.2503,1.0834,0;12.1811,5.3665,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;4.5522,3.1326,0;5.853,.881,0;5.8544,3.8862,0;7.1563,1.6327,0;2.5999,2.0124,0;11.7968,3.812,0;9.5372,2.3685,0;10.141,2.1471,0;10.4933,4.9712,0;9.0055,3.0072,0;9.1769,4.4226,0;8.3215,7.5926,0;9.3215,7.587,0;8.8243,8.0898,0;12.4942,7.8468,0;11.6253,7.3517,0;11.8122,8.0337,0;14.4746,4.3715,0;13.6058,3.8764,0;14.2878,3.6895,0;7.3454,3.8222,0;7.8456,2.9563,0;12.1204,6.4829,0;12.9893,6.978,0;13.1107,4.7452,0;13.9795,5.2403,0;13.4844,6.1092,0;10.1135,6.3325,0;8.4612,4.3894,0;11.5703,.6992,0;
Duplicates	CHEMBL5196520_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p0.sdf