CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186387_p0 (2528237)

Formula C₃₁H₃₆N₂O₄

MW 500.64

InChIKey BAYWEPGKUIGPTM-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 -115.07143

PM7_Total_Energy_ev -5847.27911

PM7_Electronic_Energy_ev -57626.6548

PM7_Dipole_Debye 6.19208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 520.83

PM7_COSMO_Volue_cubic_ang 642.45

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 2.9760965041693392

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

SMILES c1ccc(cc1)c2ccc(c3c2cccc3)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(c2c1cccc2)c1ccccc1)C(=O)O)CC

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

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

AuxInfo 1/1/N:26,27,25,29,30,1,4,5,3,2,8,9,7,6,11,10,21,17,28,20,14,16,18,31,13,15,12,23,22,24,19,33,32,35,34,36,37/E:(1,2)(4,5)(7,8)(11,12)(35,36)/F:26,27,25,29,30,1,4,5,3,2,8,9,7,6,11,10,21,17,28,20,14,16,18,31,13,15,12,23,22,24,19,33,32,35,36,34,37/E:(1,2)(4,5)(7,8)(11,12)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;d6;d7s12;d8s9;d10s12s14;d11s13;;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:2.6034,-4.2593,0;;0,1.0057,0;1.7359,-3.7617,0;3.4709,-3.7619,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.7565,0;3.471,-2.7567,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.2489,0;2.6038,-.4989,0;2.6012,1.5124,0;4.1516,5.897,0;4.7912,5.1283,0;5.7762,5.3007,0;1.0788,4.7873,0;4.4507,4.188,0;3.1614,5.7237,0;3.4605,4.0147,0;2.8109,4.7817,0;.2144,5.2901,0;1.1679,7.7302,0;5.1679,7.7173,0;2.5985,2.5124,0;2.1679,7.7269,0;4.1679,7.7205,0;3.1679,7.7237,0;1.9465,5.2845,0;2.5959,3.5124,0;6.1194,6.24,0;1.0756,3.7873,0;6.418,4.5338,0;3.1646,6.7237,0;2.6033,-4.7593,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3032,-4.0123,0;3.9035,-4.0126,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.5077,0;3.9048,-2.508,0;3.9078,-.2478,0;3.9064,1.258,0;4.3239,6.3664,0;4.4505,3.688,0;4.9432,4.1015,0;2.6695,5.8131,0;3.6319,3.545,0;2.4898,4.3984,0;-.037,4.8579,0;.4658,5.7223,0;-.2178,5.5415,0;1.1663,7.2302,0;1.1695,8.2302,0;.6679,7.7318,0;5.1663,7.2173,0;5.1695,8.2173,0;5.6679,7.7156,0;2.0985,2.5111,0;3.0985,2.5137,0;2.1695,8.2269,0;2.1663,7.2269,0;4.1695,8.2205,0;4.1663,7.2205,0;3.1695,8.2237,0;1.9481,5.7845,0;2.1622,3.7612,0;6.9105,4.62,0;

Duplicates CHEMBL5186387_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p0.sdf

Formula	C₃₁H₃₆N₂O₄
MW	500.64
InChIKey	BAYWEPGKUIGPTM-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	-115.07143
PM7_Total_Energy_ev	-5847.27911
PM7_Electronic_Energy_ev	-57626.6548
PM7_Dipole_Debye	6.19208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	520.83
PM7_COSMO_Volue_cubic_ang	642.45
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	2.9760965041693392
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(4-phenyl-1-naphthyl)methylamino]cyclohexene-1-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(c3c2cccc3)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(c2c1cccc2)c1ccccc1)C(=O)O)CC
InChI	1/C31H36N2O4/c1-4-24(5-2)37-29-18-23(31(35)36)17-28(30(29)33-20(3)34)32-19-22-15-16-26(21-11-7-6-8-12-21)27-14-10-9-13-25(22)27/h6-16,18,24,28-30,32H,4-5,17,19H2,1-3H3,(H,33,34)(H,35,36)/f/h33,35H
InChI_3D	1S/C31H36N2O4/c1-4-24(5-2)37-29-18-23(31(35)36)17-28(30(29)33-20(3)34)32-19-22-15-16-26(21-11-7-6-8-12-21)27-14-10-9-13-25(22)27/h6-16,18,24,28-30,32H,4-5,17,19H2,1-3H3,(H,33,34)(H,35,36)/t28-,29+,30+/m0/s1
AuxInfo	1/1/N:26,27,25,29,30,1,4,5,3,2,8,9,7,6,11,10,21,17,28,20,14,16,18,31,13,15,12,23,22,24,19,33,32,35,34,36,37/E:(1,2)(4,5)(7,8)(11,12)(35,36)/F:26,27,25,29,30,1,4,5,3,2,8,9,7,6,11,10,21,17,28,20,14,16,18,31,13,15,12,23,22,24,19,33,32,35,36,34,37/E:(1,2)(4,5)(7,8)(11,12)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;d6;d7s12;d8s9;d10s12s14;d11s13;;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:2.6034,-4.2593,0;;0,1.0057,0;1.7359,-3.7617,0;3.4709,-3.7619,0;.8679,-.4978,0;.8679,1.5135,0;1.736,-2.7565,0;3.471,-2.7567,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6036,-2.2489,0;2.6038,-.4989,0;2.6012,1.5124,0;4.1516,5.897,0;4.7912,5.1283,0;5.7762,5.3007,0;1.0788,4.7873,0;4.4507,4.188,0;3.1614,5.7237,0;3.4605,4.0147,0;2.8109,4.7817,0;.2144,5.2901,0;1.1679,7.7302,0;5.1679,7.7173,0;2.5985,2.5124,0;2.1679,7.7269,0;4.1679,7.7205,0;3.1679,7.7237,0;1.9465,5.2845,0;2.5959,3.5124,0;6.1194,6.24,0;1.0756,3.7873,0;6.418,4.5338,0;3.1646,6.7237,0;2.6033,-4.7593,0;-.4327,-.2506,0;-.4337,1.2544,0;1.3032,-4.0123,0;3.9035,-4.0126,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.5077,0;3.9048,-2.508,0;3.9078,-.2478,0;3.9064,1.258,0;4.3239,6.3664,0;4.4505,3.688,0;4.9432,4.1015,0;2.6695,5.8131,0;3.6319,3.545,0;2.4898,4.3984,0;-.037,4.8579,0;.4658,5.7223,0;-.2178,5.5415,0;1.1663,7.2302,0;1.1695,8.2302,0;.6679,7.7318,0;5.1663,7.2173,0;5.1695,8.2173,0;5.6679,7.7156,0;2.0985,2.5111,0;3.0985,2.5137,0;2.1695,8.2269,0;2.1663,7.2269,0;4.1695,8.2205,0;4.1663,7.2205,0;3.1695,8.2237,0;1.9481,5.7845,0;2.1622,3.7612,0;6.9105,4.62,0;
Duplicates	CHEMBL5186387_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p0.sdf