CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191891_m1_p0 (2534231)

Formula C₃₃H₃₁ClN₂O

MW 507.07

InChIKey NHLNLRAZHVVSHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 7.58

logP 7.5266

PSA 36.36

MR 154.105

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.16112

PM7_Total_Energy_ev -5404.75961

PM7_Electronic_Energy_ev -55660.54496

PM7_Dipole_Debye 2.23418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 496.4

PM7_COSMO_Volue_cubic_ang 632.66

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 2.8791800703774793

OPENEYE_Name (1~{R},2~{S})-1-[5-(4-chlorophenyl)-3-pyridyl]-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol

SMILES c1ccc(cc1)C(c2cc(cnc2)c3ccc(cc3)Cl)C(c4cccc5c4cccc5)(CCN(C)C)O

Canonical_SMILES CN(CC[C@@](c1cccc2c1cccc2)([C@@H](c1cncc(c1)c1ccc(cc1)Cl)c1ccccc1)O)C

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

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/t32-,33-/m1/s1

AuxInfo 1/0/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)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.2667,2.8742,0;3.3916,-5.1311,0;2.5227,-4.6247,0;3.2667,2.8785,0;4.768,2.0088,0;5.1395,-2.1279,0;4.2587,-4.632,0;2.521,-3.6191,0;5.1338,-3.1328,0;-1.7284,-1.0038,0;-2.5981,.4975,0;2.7628,2.0087,0;4.2641,1.1391,0;4.2699,-1.6226,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;4.2663,-3.6303,0;3.3968,-3.125,0;-1.7328,-.0038,0;-.8675,.4975,0;3.259,1.1346,0;3.3948,-2.1222,0;.8675,.4975,0;-3.4724,-1.0115,0;.8755,-4.7076,0;-.6232,-3.8394,0;1.3793,-2.1103,0;.878,-2.9756,0;2.3818,-.3797,0;1.8805,-1.245,0;0,2.0104,0;.3768,-3.8409,0;1.0152,-.7437,0;-4.3377,-1.5127,0;4.5173,3.3068,0;3.3902,-5.6311,0;2.0894,-4.8741,0;3.0179,3.3123,0;5.268,2.0088,0;5.5735,-1.8798,0;4.6906,-4.8839,0;2.089,-3.3674,0;5.5657,-3.3846,0;-1.2947,-1.2525,0;-2.5981,.9975,0;2.2628,2.0109,0;4.5148,.7064,0;4.2718,-1.1226,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3089,-4.4583,0;.4421,-4.957,0;1.1249,-5.141,0;-.624,-4.3394,0;-.6225,-3.3394,0;-1.1232,-3.8387,0;.9466,-1.8597,0;1.8119,-2.3609,0;.4454,-2.725,0;1.3107,-3.2262,0;2.8144,-.6303,0;.5818,-.9931,0;

Duplicates CHEMBL5191891_m1_p0;CHEMBL5222144_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p0.sdf

Formula	C₃₃H₃₁ClN₂O
MW	507.07
InChIKey	NHLNLRAZHVVSHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	7.58
logP	7.5266
PSA	36.36
MR	154.105
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.16112
PM7_Total_Energy_ev	-5404.75961
PM7_Electronic_Energy_ev	-55660.54496
PM7_Dipole_Debye	2.23418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	496.4
PM7_COSMO_Volue_cubic_ang	632.66
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	2.8791800703774793
OPENEYE_Name	(1~{R},2~{S})-1-[5-(4-chlorophenyl)-3-pyridyl]-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol
SMILES	c1ccc(cc1)C(c2cc(cnc2)c3ccc(cc3)Cl)C(c4cccc5c4cccc5)(CCN(C)C)O
Canonical_SMILES	CN(CC[C@@](c1cccc2c1cccc2)([C@@H](c1cncc(c1)c1ccc(cc1)Cl)c1ccccc1)O)C
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
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/t32-,33-/m1/s1
AuxInfo	1/0/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)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.2667,2.8742,0;3.3916,-5.1311,0;2.5227,-4.6247,0;3.2667,2.8785,0;4.768,2.0088,0;5.1395,-2.1279,0;4.2587,-4.632,0;2.521,-3.6191,0;5.1338,-3.1328,0;-1.7284,-1.0038,0;-2.5981,.4975,0;2.7628,2.0087,0;4.2641,1.1391,0;4.2699,-1.6226,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;4.2663,-3.6303,0;3.3968,-3.125,0;-1.7328,-.0038,0;-.8675,.4975,0;3.259,1.1346,0;3.3948,-2.1222,0;.8675,.4975,0;-3.4724,-1.0115,0;.8755,-4.7076,0;-.6232,-3.8394,0;1.3793,-2.1103,0;.878,-2.9756,0;2.3818,-.3797,0;1.8805,-1.245,0;0,2.0104,0;.3768,-3.8409,0;1.0152,-.7437,0;-4.3377,-1.5127,0;4.5173,3.3068,0;3.3902,-5.6311,0;2.0894,-4.8741,0;3.0179,3.3123,0;5.268,2.0088,0;5.5735,-1.8798,0;4.6906,-4.8839,0;2.089,-3.3674,0;5.5657,-3.3846,0;-1.2947,-1.2525,0;-2.5981,.9975,0;2.2628,2.0109,0;4.5148,.7064,0;4.2718,-1.1226,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3089,-4.4583,0;.4421,-4.957,0;1.1249,-5.141,0;-.624,-4.3394,0;-.6225,-3.3394,0;-1.1232,-3.8387,0;.9466,-1.8597,0;1.8119,-2.3609,0;.4454,-2.725,0;1.3107,-3.2262,0;2.8144,-.6303,0;.5818,-.9931,0;
Duplicates	CHEMBL5191891_m1_p0;CHEMBL5222144_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191891_m1_p0.sdf