CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196079_p0 (2538840)

Formula C₃₃H₃₁ClN₂O₂

MW 523.07

InChIKey YTGHVZZHIDYGBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.71

logP 7.5839

PSA 54.38

MR 155.696

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.92291

PM7_Total_Energy_ev -5699.90656

PM7_Electronic_Energy_ev -58652.83387

PM7_Dipole_Debye 2.94643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 509.3

PM7_COSMO_Volue_cubic_ang 627.52

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 2.938539752650177

OPENEYE_Name (1~{R},2~{S})-1-[6-(4-chlorophenyl)-2-methoxy-3-pyridyl]-4-(methylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol

SMILES c1ccc(cc1)C(c2ccc(nc2OC)c3ccc(cc3)Cl)C(c4cccc5c4cccc5)(CCNC)O

Canonical_SMILES CNCC[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

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/t31-,33-/m1/s1

AuxInfo 1/0/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)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.4969,-3.6336,0;7.1332,.6301,0;6.6268,-.2388,0;-.0044,-2.7682,0;1.4969,-3.6379,0;4.13,2.378,0;6.634,1.4972,0;5.6212,-.2405,0;5.1348,2.3723,0;-2.5981,1.4951,0;-1.735,3.0002,0;.4994,-1.8984,0;2.0007,-2.7681,0;3.6247,1.5084,0;;-3.4701,1.9951,0;-2.6071,3.5002,0;-.8675,.4975,0;5.6324,1.5048,0;5.1271,.6353,0;-1.735,2.0001,0;1.5046,-1.894,0;4.1243,.6333,0;.8675,.4975,0;-3.479,3.0002,0;-.8675,1.5027,0;.8675,1.5027,0;5.8415,-3.3847,0;1.7379,3.0001,0;4.1124,-1.3822,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;0,2.0104,0;5.843,-2.3847,0;2.7458,-1.7463,0;1.735,2.0001,0;-4.3465,3.4976,0;.2462,-4.0662,0;7.6332,.6287,0;6.8762,-.6721,0;-.5044,-2.7682,0;1.7456,-4.0717,0;3.8818,2.8121,0;6.886,1.9291,0;5.3694,-.6724,0;5.3867,2.8043,0;-2.5959,.9951,0;-1.3024,3.2508,0;.2488,-1.4658,0;2.5007,-2.7703,0;3.1247,1.5104,0;0,-.5,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;6.3415,-3.3854,0;5.8408,-3.8847,0;5.3415,-3.384,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.8617,-1.8149,0;4.363,-.9496,0;5.2283,-1.4508,0;4.727,-2.3161,0;2.6324,.053,0;6.2763,-2.1353,0;2.9952,-2.1796,0;

Duplicates CHEMBL5196079_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p0.sdf

Formula	C₃₃H₃₁ClN₂O₂
MW	523.07
InChIKey	YTGHVZZHIDYGBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.71
logP	7.5839
PSA	54.38
MR	155.696
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.92291
PM7_Total_Energy_ev	-5699.90656
PM7_Electronic_Energy_ev	-58652.83387
PM7_Dipole_Debye	2.94643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	509.3
PM7_COSMO_Volue_cubic_ang	627.52
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	2.938539752650177
OPENEYE_Name	(1~{R},2~{S})-1-[6-(4-chlorophenyl)-2-methoxy-3-pyridyl]-4-(methylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)c3ccc(cc3)Cl)C(c4cccc5c4cccc5)(CCNC)O
Canonical_SMILES	CNCC[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
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/t31-,33-/m1/s1
AuxInfo	1/0/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)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.4969,-3.6336,0;7.1332,.6301,0;6.6268,-.2388,0;-.0044,-2.7682,0;1.4969,-3.6379,0;4.13,2.378,0;6.634,1.4972,0;5.6212,-.2405,0;5.1348,2.3723,0;-2.5981,1.4951,0;-1.735,3.0002,0;.4994,-1.8984,0;2.0007,-2.7681,0;3.6247,1.5084,0;;-3.4701,1.9951,0;-2.6071,3.5002,0;-.8675,.4975,0;5.6324,1.5048,0;5.1271,.6353,0;-1.735,2.0001,0;1.5046,-1.894,0;4.1243,.6333,0;.8675,.4975,0;-3.479,3.0002,0;-.8675,1.5027,0;.8675,1.5027,0;5.8415,-3.3847,0;1.7379,3.0001,0;4.1124,-1.3822,0;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;0,2.0104,0;5.843,-2.3847,0;2.7458,-1.7463,0;1.735,2.0001,0;-4.3465,3.4976,0;.2462,-4.0662,0;7.6332,.6287,0;6.8762,-.6721,0;-.5044,-2.7682,0;1.7456,-4.0717,0;3.8818,2.8121,0;6.886,1.9291,0;5.3694,-.6724,0;5.3867,2.8043,0;-2.5959,.9951,0;-1.3024,3.2508,0;.2488,-1.4658,0;2.5007,-2.7703,0;3.1247,1.5104,0;0,-.5,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;6.3415,-3.3854,0;5.8408,-3.8847,0;5.3415,-3.384,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.8617,-1.8149,0;4.363,-.9496,0;5.2283,-1.4508,0;4.727,-2.3161,0;2.6324,.053,0;6.2763,-2.1353,0;2.9952,-2.1796,0;
Duplicates	CHEMBL5196079_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196079_p0.sdf