CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191891_m1_p7 (2534232)

Formula C₃₃H₃₂ClN₂O

MW 508.08

InChIKey NHLNLRAZHVVSHI-VEWGJHRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 7.58

logP 6.1095

PSA 37.56

MR 155.363

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.08949

PM7_Total_Energy_ev -5411.95608

PM7_Electronic_Energy_ev -56144.32268

PM7_Dipole_Debye 17.76875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.137

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 506.45

PM7_COSMO_Volue_cubic_ang 635.95

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 11.137

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -7.4825

PM7_Electronigativity_ev 7.4825

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 7.660118518265152

OPENEYE_Name [(3~{S},4~{R})-4-[5-(4-chlorophenyl)-3-pyridyl]-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2cc(cnc2)c3ccc(cc3)Cl)C(c4cccc5c4cccc5)(CC[NH+](C)C)O

Canonical_SMILES Clc1ccc(cc1)c1cncc(c1)[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1

InChI 1/C33H31ClN2O/c1-36(2)20-19-33(37,31-14-8-12-25-9-6-7-13-30(25)31)32(26-10-4-3-5-11-26)28-21-27(22-35-23-28)24-15-17-29(34)18-16-24/h3-18,21-23,32,37H,19-20H2,1-2H3/p+1/fC33H32ClN2O/h36H/q+1

InChI_3D 1S/C33H31ClN2O/c1-36(2)20-19-33(37,31-14-8-12-25-9-6-7-13-30(25)31)32(26-10-4-3-5-11-26)28-21-27(22-35-23-28)24-15-17-29(34)18-16-24/h3-18,21-23,32,37H,19-20H2,1-2H3/p+1/t32-,33-/m1/s1

AuxInfo 1/1/N:28,29,1,4,5,2,3,6,7,12,13,9,8,14,10,11,15,16,30,31,17,18,19,22,20,24,23,26,27,21,25,32,33,37,34,35,36/E:(1,2)(4,5)(10,11)(15,16)(17,18)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;;;s4;d5;s6;d10;s11;;;;d7s9;d8s20;s10d11;d17s18s22;d12s13;d14s21;s17d19;s15d16;;;;s30;s24s26;s25s30s32;d18s19;s28s29s31;s33;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;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;-1.7284,-1.0038,0;-2.5981,.4975,0;.4994,-1.8984,0;2.0007,-2.7681,0;5.6365,-1.2586,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;5.6329,-3.2663,0;4.7633,-2.761,0;-1.7328,-.0038,0;-.8675,.4975,0;1.5046,-1.894,0;4.7613,-1.7581,0;.8675,.4975,0;-3.4724,-1.0115,0;3.8855,2.2162,0;5.2521,2.5802,0;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;-4.3377,-1.5127,0;.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;-1.2947,-1.2525,0;-2.5981,.9975,0;.2488,-1.4658,0;2.5007,-2.7703,0;5.6384,-.7586,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6349,1.7836,0;3.4529,2.4668,0;4.1362,2.6489,0;4.8194,2.8309,0;5.6847,2.3296,0;5.5027,3.0129,0;4.181,-.2663,0;3.3157,.235,0;4.6822,.599,0;3.8169,1.1003,0;2.6324,.053,0;2.2458,-1.7455,0;5.1835,1.4643,0;

Duplicates CHEMBL5191891_m1_p7;CHEMBL5222144_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p7.sdf

Formula	C₃₃H₃₂ClN₂O
MW	508.08
InChIKey	NHLNLRAZHVVSHI-VEWGJHRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	7.58
logP	6.1095
PSA	37.56
MR	155.363
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.08949
PM7_Total_Energy_ev	-5411.95608
PM7_Electronic_Energy_ev	-56144.32268
PM7_Dipole_Debye	17.76875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.137
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	506.45
PM7_COSMO_Volue_cubic_ang	635.95
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	11.137
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-7.4825
PM7_Electronigativity_ev	7.4825
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	7.660118518265152
OPENEYE_Name	[(3~{S},4~{R})-4-[5-(4-chlorophenyl)-3-pyridyl]-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2cc(cnc2)c3ccc(cc3)Cl)C(c4cccc5c4cccc5)(CC[NH+](C)C)O
Canonical_SMILES	Clc1ccc(cc1)c1cncc(c1)[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1
InChI	1/C33H31ClN2O/c1-36(2)20-19-33(37,31-14-8-12-25-9-6-7-13-30(25)31)32(26-10-4-3-5-11-26)28-21-27(22-35-23-28)24-15-17-29(34)18-16-24/h3-18,21-23,32,37H,19-20H2,1-2H3/p+1/fC33H32ClN2O/h36H/q+1
InChI_3D	1S/C33H31ClN2O/c1-36(2)20-19-33(37,31-14-8-12-25-9-6-7-13-30(25)31)32(26-10-4-3-5-11-26)28-21-27(22-35-23-28)24-15-17-29(34)18-16-24/h3-18,21-23,32,37H,19-20H2,1-2H3/p+1/t32-,33-/m1/s1
AuxInfo	1/1/N:28,29,1,4,5,2,3,6,7,12,13,9,8,14,10,11,15,16,30,31,17,18,19,22,20,24,23,26,27,21,25,32,33,37,34,35,36/E:(1,2)(4,5)(10,11)(15,16)(17,18)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;;;s4;d5;s6;d10;s11;;;;d7s9;d8s20;s10d11;d17s18s22;d12s13;d14s21;s17d19;s15d16;;;;s30;s24s26;s25s30s32;d18s19;s28s29s31;s33;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;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;-1.7284,-1.0038,0;-2.5981,.4975,0;.4994,-1.8984,0;2.0007,-2.7681,0;5.6365,-1.2586,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;5.6329,-3.2663,0;4.7633,-2.761,0;-1.7328,-.0038,0;-.8675,.4975,0;1.5046,-1.894,0;4.7613,-1.7581,0;.8675,.4975,0;-3.4724,-1.0115,0;3.8855,2.2162,0;5.2521,2.5802,0;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;-4.3377,-1.5127,0;.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;-1.2947,-1.2525,0;-2.5981,.9975,0;.2488,-1.4658,0;2.5007,-2.7703,0;5.6384,-.7586,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6349,1.7836,0;3.4529,2.4668,0;4.1362,2.6489,0;4.8194,2.8309,0;5.6847,2.3296,0;5.5027,3.0129,0;4.181,-.2663,0;3.3157,.235,0;4.6822,.599,0;3.8169,1.1003,0;2.6324,.053,0;2.2458,-1.7455,0;5.1835,1.4643,0;
Duplicates	CHEMBL5191891_m1_p7;CHEMBL5222144_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p7.sdf