CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185337_p0 (2527116)

Formula C₃₂H₃₈N₂O₂

MW 482.66

InChIKey CCJOQBPIPLGXKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.84

logP 6.5123

PSA 45.59

MR 149.421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.85389

PM7_Total_Energy_ev -5405.39663

PM7_Electronic_Energy_ev -58361.71253

PM7_Dipole_Debye 2.44374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 490.98

PM7_COSMO_Volue_cubic_ang 627.17

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 2.565224656138563

OPENEYE_Name (1~{R},2~{S})-1-(6-~{tert}-butyl-2-methoxy-3-pyridyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol

SMILES c1ccc(cc1)C(c2ccc(nc2OC)C(C)(C)C)C(c3cccc4c3cccc4)(CCN(C)C)O

Canonical_SMILES COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)C(C)(C)C

InChI 1/C32H38N2O2/c1-31(2,3)28-20-19-26(30(33-28)36-6)29(24-14-8-7-9-15-24)32(35,21-22-34(4)5)27-18-12-16-23-13-10-11-17-25(23)27/h7-20,29,35H,21-22H2,1-6H3

InChI_3D 1S/C32H38N2O2/c1-31(2,3)28-20-19-26(30(33-28)36-6)29(24-14-8-7-9-15-24)32(35,21-22-34(4)5)27-18-12-16-23-13-10-11-17-25(23)27/h7-20,29,35H,21-22H2,1-6H3/t29-,32-/m1/s1

AuxInfo 1/0/N:22,23,24,25,26,27,1,4,5,2,3,6,7,10,11,9,8,12,13,14,28,29,15,17,16,19,18,20,30,21,32,31,33,34,35,36/E:(1,2,3)(4,5)(8,9)(14,15)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;d7s9;d8s15;d10s11;d12s16;s13;s14;d19;;;;;;;;s28;s17s19;s18s28s30;s20s22s23s24;d20s21;s25s26s29;s31;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;/rC:4.9867,-1.8887,0;6.0033,-.6225,0;5.1318,-.1207,0;4.1213,-2.3899,0;4.991,-.8887,0;4.2677,-3.6328,0;6.0017,-1.623,0;4.2587,-.6195,0;5.1366,-3.128,0;3.2515,-1.8861,0;4.1212,-.3848,0;3.3968,-3.1299,0;;-.8675,.4975,0;5.1366,-2.1279,0;4.2657,-1.625,0;3.2471,-.881,0;3.3948,-2.1222,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;-.6232,-3.8394,0;.8755,-4.7076,0;1.7379,3.0001,0;1.3793,-2.1103,0;.878,-2.9756,0;2.3818,-.3797,0;1.8805,-1.245,0;-1.735,2.0001,0;0,2.0104,0;.3768,-3.8409,0;1.0152,-.7437,0;1.735,2.0001,0;5.4193,-2.1393,0;6.4364,-.3726,0;5.1326,.3793,0;4.1213,-2.8899,0;5.4248,-.6399,0;4.2684,-4.1328,0;6.4351,-1.8724,0;3.8253,-.37,0;5.5699,-3.3774,0;2.8189,-2.1367,0;4.1234,.1152,0;2.964,-3.3803,0;0,-.5,0;-1.3001,.2469,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;-.6225,-3.3394,0;-.624,-4.3394,0;-1.1232,-3.8387,0;.4421,-4.957,0;1.3089,-4.4583,0;1.1249,-5.141,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.8119,-2.3609,0;.9466,-1.8597,0;.4454,-2.725,0;1.3107,-3.2262,0;2.6324,.053,0;.5818,-.9931,0;

Duplicates CHEMBL5185337_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p0.sdf

Formula	C₃₂H₃₈N₂O₂
MW	482.66
InChIKey	CCJOQBPIPLGXKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.84
logP	6.5123
PSA	45.59
MR	149.421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.85389
PM7_Total_Energy_ev	-5405.39663
PM7_Electronic_Energy_ev	-58361.71253
PM7_Dipole_Debye	2.44374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	490.98
PM7_COSMO_Volue_cubic_ang	627.17
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	2.565224656138563
OPENEYE_Name	(1~{R},2~{S})-1-(6-~{tert}-butyl-2-methoxy-3-pyridyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)C(C)(C)C)C(c3cccc4c3cccc4)(CCN(C)C)O
Canonical_SMILES	COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)C(C)(C)C
InChI	1/C32H38N2O2/c1-31(2,3)28-20-19-26(30(33-28)36-6)29(24-14-8-7-9-15-24)32(35,21-22-34(4)5)27-18-12-16-23-13-10-11-17-25(23)27/h7-20,29,35H,21-22H2,1-6H3
InChI_3D	1S/C32H38N2O2/c1-31(2,3)28-20-19-26(30(33-28)36-6)29(24-14-8-7-9-15-24)32(35,21-22-34(4)5)27-18-12-16-23-13-10-11-17-25(23)27/h7-20,29,35H,21-22H2,1-6H3/t29-,32-/m1/s1
AuxInfo	1/0/N:22,23,24,25,26,27,1,4,5,2,3,6,7,10,11,9,8,12,13,14,28,29,15,17,16,19,18,20,30,21,32,31,33,34,35,36/E:(1,2,3)(4,5)(8,9)(14,15)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;d7s9;d8s15;d10s11;d12s16;s13;s14;d19;;;;;;;;s28;s17s19;s18s28s30;s20s22s23s24;d20s21;s25s26s29;s31;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;/rC:4.9867,-1.8887,0;6.0033,-.6225,0;5.1318,-.1207,0;4.1213,-2.3899,0;4.991,-.8887,0;4.2677,-3.6328,0;6.0017,-1.623,0;4.2587,-.6195,0;5.1366,-3.128,0;3.2515,-1.8861,0;4.1212,-.3848,0;3.3968,-3.1299,0;;-.8675,.4975,0;5.1366,-2.1279,0;4.2657,-1.625,0;3.2471,-.881,0;3.3948,-2.1222,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;-.6232,-3.8394,0;.8755,-4.7076,0;1.7379,3.0001,0;1.3793,-2.1103,0;.878,-2.9756,0;2.3818,-.3797,0;1.8805,-1.245,0;-1.735,2.0001,0;0,2.0104,0;.3768,-3.8409,0;1.0152,-.7437,0;1.735,2.0001,0;5.4193,-2.1393,0;6.4364,-.3726,0;5.1326,.3793,0;4.1213,-2.8899,0;5.4248,-.6399,0;4.2684,-4.1328,0;6.4351,-1.8724,0;3.8253,-.37,0;5.5699,-3.3774,0;2.8189,-2.1367,0;4.1234,.1152,0;2.964,-3.3803,0;0,-.5,0;-1.3001,.2469,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;-.6225,-3.3394,0;-.624,-4.3394,0;-1.1232,-3.8387,0;.4421,-4.957,0;1.3089,-4.4583,0;1.1249,-5.141,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.8119,-2.3609,0;.9466,-1.8597,0;.4454,-2.725,0;1.3107,-3.2262,0;2.6324,.053,0;.5818,-.9931,0;
Duplicates	CHEMBL5185337_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p0.sdf