CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186387_p7 (2528238)

Formula C₃₁H₃₆N₂O₄

MW 500.64

InChIKey BAYWEPGKUIGPTM-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 77

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 4.8229

PSA 92.24

MR 148.978

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.44609

PM7_Total_Energy_ev -5845.66035

PM7_Electronic_Energy_ev -57646.99462

PM7_Dipole_Debye 21.82539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.697

PM7_LUMO_Energy_ev -1.714

PM7_COSMO_Area_square_ang 520.49

PM7_COSMO_Volue_cubic_ang 628.32

PM7_Electron_Affinity_ev 1.714

PM7_Ionization_Energy_ev 7.697

PM7_Energy_Gap_ev 5.983

PM7_Global_Hardness_ev 2.9915

PM7_Global_Softness_ev 0.3342804613070366

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -0.747875

PM7_Electrophilicity_ev 3.7007739010529836

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

SMILES c1ccc(cc1)c2ccc(c3c2cccc3)C[NH2+]C4CC(=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)[NH2+]Cc1ccc(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/h32-33H

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)/p+1/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:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;3.8676,6.8088,0;2.8811,6.9731,0;2.5329,7.9105,0;5.1127,3.2266,0;2.2411,6.2047,0;4.2176,5.8665,0;2.5912,5.2624,0;3.5812,5.0885,0;5.983,2.734,0;7.6021,5.5385,0;5.5725,8.9853,0;2.5985,2.5124,0;7.0947,6.4002,0;6.0799,8.1236,0;6.5873,7.2619,0;5.1042,4.2266,0;2.5959,3.5124,0;3.1706,8.6808,0;4.251,2.7192,0;1.547,8.0777,0;5.7256,6.7545,0;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;4.1859,7.1944,0;1.8096,5.9522,0;1.918,6.5862,0;4.543,5.4869,0;2.0992,5.1733,0;3.4123,4.6179,0;5.7367,2.2989,0;6.2293,3.1692,0;6.4182,2.4878,0;8.033,5.7922,0;7.1712,5.2848,0;7.8558,5.1076,0;5.1416,8.7316,0;6.0033,9.239,0;5.3188,9.4162,0;2.0985,2.5111,0;3.0985,2.5137,0;6.6638,6.1465,0;7.5255,6.6539,0;6.5107,8.3773,0;5.649,7.8699,0;7.0181,7.5156,0;5.535,4.4803,0;3.0959,3.5137,0;2.0959,3.5111,0;

Duplicates CHEMBL5186387_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p7.sdf

Formula	C₃₁H₃₆N₂O₄
MW	500.64
InChIKey	BAYWEPGKUIGPTM-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	77
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	4.8229
PSA	92.24
MR	148.978
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.44609
PM7_Total_Energy_ev	-5845.66035
PM7_Electronic_Energy_ev	-57646.99462
PM7_Dipole_Debye	21.82539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.697
PM7_LUMO_Energy_ev	-1.714
PM7_COSMO_Area_square_ang	520.49
PM7_COSMO_Volue_cubic_ang	628.32
PM7_Electron_Affinity_ev	1.714
PM7_Ionization_Energy_ev	7.697
PM7_Energy_Gap_ev	5.983
PM7_Global_Hardness_ev	2.9915
PM7_Global_Softness_ev	0.3342804613070366
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-0.747875
PM7_Electrophilicity_ev	3.7007739010529836
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(4-phenyl-1-naphthyl)methylammonio]cyclohexene-1-carboxylate
SMILES	c1ccc(cc1)c2ccc(c3c2cccc3)C[NH2+]C4CC(=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)[NH2+]Cc1ccc(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/h32-33H
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)/p+1/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:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;3.8676,6.8088,0;2.8811,6.9731,0;2.5329,7.9105,0;5.1127,3.2266,0;2.2411,6.2047,0;4.2176,5.8665,0;2.5912,5.2624,0;3.5812,5.0885,0;5.983,2.734,0;7.6021,5.5385,0;5.5725,8.9853,0;2.5985,2.5124,0;7.0947,6.4002,0;6.0799,8.1236,0;6.5873,7.2619,0;5.1042,4.2266,0;2.5959,3.5124,0;3.1706,8.6808,0;4.251,2.7192,0;1.547,8.0777,0;5.7256,6.7545,0;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;4.1859,7.1944,0;1.8096,5.9522,0;1.918,6.5862,0;4.543,5.4869,0;2.0992,5.1733,0;3.4123,4.6179,0;5.7367,2.2989,0;6.2293,3.1692,0;6.4182,2.4878,0;8.033,5.7922,0;7.1712,5.2848,0;7.8558,5.1076,0;5.1416,8.7316,0;6.0033,9.239,0;5.3188,9.4162,0;2.0985,2.5111,0;3.0985,2.5137,0;6.6638,6.1465,0;7.5255,6.6539,0;6.5107,8.3773,0;5.649,7.8699,0;7.0181,7.5156,0;5.535,4.4803,0;3.0959,3.5137,0;2.0959,3.5111,0;
Duplicates	CHEMBL5186387_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186387_p7.sdf