CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196079_p7 (2538841)

Formula C₃₃H₃₂ClN₂O₂

MW 524.08

InChIKey YTGHVZZHIDYGBB-ZMDLIRLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.37

logP 6.1668

PSA 58.96

MR 156.953

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.25566

PM7_Total_Energy_ev -5707.18027

PM7_Electronic_Energy_ev -59215.43484

PM7_Dipole_Debye 18.09371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.991

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 511.58

PM7_COSMO_Volue_cubic_ang 629.19

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 10.991

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -7.283

PM7_Electronigativity_ev 7.283

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 7.15238524811219

OPENEYE_Name [(3~{S},4~{R})-4-[6-(4-chlorophenyl)-2-methoxy-3-pyridyl]-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-methyl-ammonium

SMILES c1ccc(cc1)C(c2ccc(nc2OC)c3ccc(cc3)Cl)C(c4cccc5c4cccc5)(CC[NH2+]C)O

Canonical_SMILES C[NH2+]CC[C@@](c1cccc2c1cccc2)([C@@H](c1ccc(nc1OC)c1ccc(cc1)Cl)c1ccccc1)O

InChI 1/C33H31ClN2O2/c1-35-22-21-33(37,29-14-8-12-23-9-6-7-13-27(23)29)31(25-10-4-3-5-11-25)28-19-20-30(36-32(28)38-2)24-15-17-26(34)18-16-24/h3-20,31,35,37H,21-22H2,1-2H3/p+1/fC33H32ClN2O2/h35H/q+1

InChI_3D 1S/C33H31ClN2O2/c1-35-22-21-33(37,29-14-8-12-23-9-6-7-13-27(23)29)31(25-10-4-3-5-11-25)28-19-20-30(36-32(28)38-2)24-15-17-26(34)18-16-24/h3-20,31,35,37H,21-22H2,1-2H3/p+1/t31-,33-/m1/s1

AuxInfo 1/1/N:28,29,1,4,5,2,3,6,7,12,13,9,8,14,10,11,16,17,15,18,30,31,19,21,22,25,20,24,23,26,32,27,33,38,35,34,36,37/E:(4,5)(10,11)(15,16)(17,18)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;;;s4;d5;s6;;d10;s11;d15;d7s9;d8s19;s10d11;d12s13;d14s20;s15;s16d17;s18s21;d24;;;;s30;s22s24;s23s30s32;d26s27;s28s31;s33;s27s29;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s35;s36;s35;/rC:.4969,-3.6336,0;4.7581,-4.7671,0;3.8892,-4.2606,0;-.0044,-2.7682,0;1.4969,-3.6379,0;6.506,-1.7639,0;5.6252,-4.2679,0;3.8876,-3.2551,0;6.5003,-2.7687,0;-2.5981,1.4951,0;-1.735,3.0002,0;.4994,-1.8984,0;2.0007,-2.7681,0;5.6365,-1.2586,0;;-3.4701,1.9951,0;-2.6071,3.5002,0;-.8675,.4975,0;5.6329,-3.2663,0;4.7633,-2.761,0;-1.735,2.0001,0;1.5046,-1.894,0;4.7613,-1.7581,0;.8675,.4975,0;-3.479,3.0002,0;-.8675,1.5027,0;.8675,1.5027,0;5.2521,2.5802,0;1.7379,3.0001,0;3.7483,-.0157,0;4.2496,.8496,0;2.3818,-.3797,0;3.2471,-.881,0;0,2.0104,0;4.7508,1.7149,0;2.7458,-1.7463,0;1.735,2.0001,0;-4.3465,3.4976,0;.2462,-4.0662,0;4.7568,-5.2671,0;3.4559,-4.5101,0;-.5044,-2.7682,0;1.7456,-4.0717,0;6.9401,-1.5157,0;6.0571,-4.5198,0;3.4556,-3.0033,0;6.9323,-3.0206,0;-2.5959,.9951,0;-1.3024,3.2508,0;.2488,-1.4658,0;2.5007,-2.7703,0;5.6384,-.7586,0;0,-.5,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;4.8194,2.8309,0;5.6847,2.3296,0;5.5027,3.0129,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;4.181,-.2663,0;3.3157,.235,0;3.8169,1.1003,0;4.6822,.599,0;2.6324,.053,0;5.1835,1.4643,0;2.2458,-1.7455,0;4.3182,1.9656,0;

Duplicates CHEMBL5196079_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p7.sdf

Formula	C₃₃H₃₂ClN₂O₂
MW	524.08
InChIKey	YTGHVZZHIDYGBB-ZMDLIRLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.37
logP	6.1668
PSA	58.96
MR	156.953
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.25566
PM7_Total_Energy_ev	-5707.18027
PM7_Electronic_Energy_ev	-59215.43484
PM7_Dipole_Debye	18.09371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.991
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	511.58
PM7_COSMO_Volue_cubic_ang	629.19
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	10.991
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-7.283
PM7_Electronigativity_ev	7.283
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	7.15238524811219
OPENEYE_Name	[(3~{S},4~{R})-4-[6-(4-chlorophenyl)-2-methoxy-3-pyridyl]-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-methyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)c3ccc(cc3)Cl)C(c4cccc5c4cccc5)(CC[NH2+]C)O
Canonical_SMILES	C[NH2+]CC[C@@](c1cccc2c1cccc2)([C@@H](c1ccc(nc1OC)c1ccc(cc1)Cl)c1ccccc1)O
InChI	1/C33H31ClN2O2/c1-35-22-21-33(37,29-14-8-12-23-9-6-7-13-27(23)29)31(25-10-4-3-5-11-25)28-19-20-30(36-32(28)38-2)24-15-17-26(34)18-16-24/h3-20,31,35,37H,21-22H2,1-2H3/p+1/fC33H32ClN2O2/h35H/q+1
InChI_3D	1S/C33H31ClN2O2/c1-35-22-21-33(37,29-14-8-12-23-9-6-7-13-27(23)29)31(25-10-4-3-5-11-25)28-19-20-30(36-32(28)38-2)24-15-17-26(34)18-16-24/h3-20,31,35,37H,21-22H2,1-2H3/p+1/t31-,33-/m1/s1
AuxInfo	1/1/N:28,29,1,4,5,2,3,6,7,12,13,9,8,14,10,11,16,17,15,18,30,31,19,21,22,25,20,24,23,26,32,27,33,38,35,34,36,37/E:(4,5)(10,11)(15,16)(17,18)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;;;s4;d5;s6;;d10;s11;d15;d7s9;d8s19;s10d11;d12s13;d14s20;s15;s16d17;s18s21;d24;;;;s30;s22s24;s23s30s32;d26s27;s28s31;s33;s27s29;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s35;s36;s35;/rC:.4969,-3.6336,0;4.7581,-4.7671,0;3.8892,-4.2606,0;-.0044,-2.7682,0;1.4969,-3.6379,0;6.506,-1.7639,0;5.6252,-4.2679,0;3.8876,-3.2551,0;6.5003,-2.7687,0;-2.5981,1.4951,0;-1.735,3.0002,0;.4994,-1.8984,0;2.0007,-2.7681,0;5.6365,-1.2586,0;;-3.4701,1.9951,0;-2.6071,3.5002,0;-.8675,.4975,0;5.6329,-3.2663,0;4.7633,-2.761,0;-1.735,2.0001,0;1.5046,-1.894,0;4.7613,-1.7581,0;.8675,.4975,0;-3.479,3.0002,0;-.8675,1.5027,0;.8675,1.5027,0;5.2521,2.5802,0;1.7379,3.0001,0;3.7483,-.0157,0;4.2496,.8496,0;2.3818,-.3797,0;3.2471,-.881,0;0,2.0104,0;4.7508,1.7149,0;2.7458,-1.7463,0;1.735,2.0001,0;-4.3465,3.4976,0;.2462,-4.0662,0;4.7568,-5.2671,0;3.4559,-4.5101,0;-.5044,-2.7682,0;1.7456,-4.0717,0;6.9401,-1.5157,0;6.0571,-4.5198,0;3.4556,-3.0033,0;6.9323,-3.0206,0;-2.5959,.9951,0;-1.3024,3.2508,0;.2488,-1.4658,0;2.5007,-2.7703,0;5.6384,-.7586,0;0,-.5,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;4.8194,2.8309,0;5.6847,2.3296,0;5.5027,3.0129,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;4.181,-.2663,0;3.3157,.235,0;3.8169,1.1003,0;4.6822,.599,0;2.6324,.053,0;5.1835,1.4643,0;2.2458,-1.7455,0;4.3182,1.9656,0;
Duplicates	CHEMBL5196079_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p7.sdf