CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196520_p7 (2539320)

Formula C₃₁H₃₆N₂O₄

MW 500.64

InChIKey GTZBMWOKSAEHFN-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 -80.29379

PM7_Total_Energy_ev -5845.73676

PM7_Electronic_Energy_ev -55660.30681

PM7_Dipole_Debye 21.8374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.707

PM7_LUMO_Energy_ev -1.41

PM7_COSMO_Area_square_ang 533.73

PM7_COSMO_Volue_cubic_ang 632.24

PM7_Electron_Affinity_ev 1.41

PM7_Ionization_Energy_ev 7.707

PM7_Energy_Gap_ev 6.297

PM7_Global_Hardness_ev 3.1485

PM7_Global_Softness_ev 0.3176115610608226

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -0.787125

PM7_Electrophilicity_ev 3.2999717722725106

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

SMILES c1ccc2cc(ccc2c1)c3ccc(cc3)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(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/h32-33H

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)/p+1/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:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;4.3362,2.5082,0;5.2041,1.0058,0;5.2066,3.011,0;6.0745,1.5087,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;4.3394,1.5081,0;3.4735,1.0079,0;6.0802,2.5138,0;6.5567,7.7471,0;5.6195,7.3984,0;4.8507,8.0379,0;9.4203,5.2605,0;5.4471,6.4133,0;7.3295,7.1042,0;6.2198,5.7704,0;7.165,6.1126,0;10.4202,5.2666,0;6.9516,10.4835,0;10.4279,8.5049,0;7.5955,3.3892,0;7.8207,9.9888,0;9.5589,8.9995,0;8.6898,9.4942,0;8.9149,6.1234,0;7.0953,4.2551,0;5.0202,9.0235,0;8.9256,4.3914,0;3.9125,7.692,0;8.1951,8.6251,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;3.9028,2.7574,0;5.2035,.5058,0;5.205,3.511,0;6.5069,1.2575,0;2.5999,2.0124,0;6.6408,8.2399,0;5.1985,5.9795,0;4.9769,6.5832,0;7.8007,6.937,0;5.8375,5.4482,0;7.2529,5.6204,0;10.4233,4.7666,0;10.4171,5.7666,0;10.9202,5.2697,0;7.1989,10.918,0;6.7042,10.0489,0;6.517,10.7308,0;10.1806,8.0703,0;10.6753,8.9394,0;10.8625,8.2576,0;7.8456,2.9563,0;8.0284,3.6393,0;7.5733,9.5543,0;8.068,10.4234,0;9.8062,9.4341,0;9.3115,8.565,0;8.9371,9.9287,0;9.1622,6.5579,0;7.5282,4.5052,0;6.6623,4.005,0;

Duplicates CHEMBL5196520_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p7.sdf

Formula	C₃₁H₃₆N₂O₄
MW	500.64
InChIKey	GTZBMWOKSAEHFN-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	-80.29379
PM7_Total_Energy_ev	-5845.73676
PM7_Electronic_Energy_ev	-55660.30681
PM7_Dipole_Debye	21.8374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.707
PM7_LUMO_Energy_ev	-1.41
PM7_COSMO_Area_square_ang	533.73
PM7_COSMO_Volue_cubic_ang	632.24
PM7_Electron_Affinity_ev	1.41
PM7_Ionization_Energy_ev	7.707
PM7_Energy_Gap_ev	6.297
PM7_Global_Hardness_ev	3.1485
PM7_Global_Softness_ev	0.3176115610608226
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-0.787125
PM7_Electrophilicity_ev	3.2999717722725106
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[[4-(2-naphthyl)phenyl]methylammonio]cyclohexene-1-carboxylate
SMILES	c1ccc2cc(ccc2c1)c3ccc(cc3)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(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/h32-33H
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)/p+1/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:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;4.3362,2.5082,0;5.2041,1.0058,0;5.2066,3.011,0;6.0745,1.5087,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;4.3394,1.5081,0;3.4735,1.0079,0;6.0802,2.5138,0;6.5567,7.7471,0;5.6195,7.3984,0;4.8507,8.0379,0;9.4203,5.2605,0;5.4471,6.4133,0;7.3295,7.1042,0;6.2198,5.7704,0;7.165,6.1126,0;10.4202,5.2666,0;6.9516,10.4835,0;10.4279,8.5049,0;7.5955,3.3892,0;7.8207,9.9888,0;9.5589,8.9995,0;8.6898,9.4942,0;8.9149,6.1234,0;7.0953,4.2551,0;5.0202,9.0235,0;8.9256,4.3914,0;3.9125,7.692,0;8.1951,8.6251,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;3.9028,2.7574,0;5.2035,.5058,0;5.205,3.511,0;6.5069,1.2575,0;2.5999,2.0124,0;6.6408,8.2399,0;5.1985,5.9795,0;4.9769,6.5832,0;7.8007,6.937,0;5.8375,5.4482,0;7.2529,5.6204,0;10.4233,4.7666,0;10.4171,5.7666,0;10.9202,5.2697,0;7.1989,10.918,0;6.7042,10.0489,0;6.517,10.7308,0;10.1806,8.0703,0;10.6753,8.9394,0;10.8625,8.2576,0;7.8456,2.9563,0;8.0284,3.6393,0;7.5733,9.5543,0;8.068,10.4234,0;9.8062,9.4341,0;9.3115,8.565,0;8.9371,9.9287,0;9.1622,6.5579,0;7.5282,4.5052,0;6.6623,4.005,0;
Duplicates	CHEMBL5196520_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196520_p7.sdf