CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106264_p0 (6583)

Formula C₃₃H₄₀N₂O

MW 480.69

InChIKey PUZLCPWAFDYXST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.4

logP 6.7956

PSA 23.55

MR 158.801

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.14439

PM7_Total_Energy_ev -5261.57122

PM7_Electronic_Energy_ev -53061.52537

PM7_Dipole_Debye 4.85185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 516.5

PM7_COSMO_Volue_cubic_ang 638.11

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.3075194467678335

OPENEYE_Name (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-phenylphenyl)methyl]-1-piperidyl]-1-piperidyl]methanone

SMILES c1ccc(cc1)c2ccc(cc2)CC3CCN(CC3)C4(CCN(CC4)C(=O)c5c(cccc5C)C)C

Canonical_SMILES Cc1cccc(c1C(=O)N1CCC(CC1)(C)N1CC[C@H](CC1)Cc1ccc(cc1)c1ccccc1)C

InChI 1/C33H40N2O/c1-25-8-7-9-26(2)31(25)32(36)34-22-18-33(3,19-23-34)35-20-16-28(17-21-35)24-27-12-14-30(15-13-27)29-10-5-4-6-11-29/h4-15,28H,16-24H2,1-3H3

InChI_3D 1S/C33H40N2O/c1-25-8-7-9-26(2)31(25)32(36)34-22-18-33(3,19-23-34)35-20-16-28(17-21-35)24-27-12-14-30(15-13-27)29-10-5-4-6-11-29/h4-15,28H,16-24H2,1-3H3

AuxInfo 1/0/N:30,31,32,1,2,3,4,9,10,5,6,11,12,7,8,20,21,22,23,24,25,26,27,33,17,18,16,28,13,14,15,19,29,34,35,36/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;s4;d7;s8;d5s6;s7d8s13;;s11d12;s9d15;d10s15;s15;;;;;s20;s21;s22;s23;s20s21;s22s23;s17;s18;s29;s16s28;s19s26s27;s24s25s29;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;/rC:4.9892,-5.9576,0;4.0047,-6.1332,0;5.3349,-5.0192,0;1.135,10.1739,0;3.3593,-5.3625,0;4.6895,-4.2486,0;2.0719,-3.8252,0;3.4021,-2.7112,0;2.119,9.9954,0;.4874,9.4051,0;1.4265,-3.0545,0;2.7567,-1.9406,0;3.6984,-4.4163,0;3.0564,-3.6496,0;1.8142,8.2873,0;1.7656,-2.1083,0;2.4619,9.056,0;.8237,8.4579,0;2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;.9845,3.5848,0;-.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;1.6299,4.3555,0;.2997,5.4694,0;;0,3.7604,0;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;5.3102,-6.3409,0;3.8339,-6.6031,0;5.8275,-4.9336,0;.9656,10.6443,0;2.8671,-5.4503,0;4.8623,-3.7794,0;1.9011,-4.2951,0;3.8947,-2.6256,0;2.4411,10.3778,0;-.0046,9.4944,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.813,3.1152,0;1.4175,3.3348,0;-.6678,5.0812,0;-.778,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9509,3.9722,0;2.0636,4.6042,0;.4684,5.9401,0;-.134,5.7182,0;-.321,-.3833,0;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates CHEMBL106264_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p0.sdf

Formula	C₃₃H₄₀N₂O
MW	480.69
InChIKey	PUZLCPWAFDYXST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.4
logP	6.7956
PSA	23.55
MR	158.801
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.14439
PM7_Total_Energy_ev	-5261.57122
PM7_Electronic_Energy_ev	-53061.52537
PM7_Dipole_Debye	4.85185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	516.5
PM7_COSMO_Volue_cubic_ang	638.11
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.3075194467678335
OPENEYE_Name	(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-phenylphenyl)methyl]-1-piperidyl]-1-piperidyl]methanone
SMILES	c1ccc(cc1)c2ccc(cc2)CC3CCN(CC3)C4(CCN(CC4)C(=O)c5c(cccc5C)C)C
Canonical_SMILES	Cc1cccc(c1C(=O)N1CCC(CC1)(C)N1CC[C@H](CC1)Cc1ccc(cc1)c1ccccc1)C
InChI	1/C33H40N2O/c1-25-8-7-9-26(2)31(25)32(36)34-22-18-33(3,19-23-34)35-20-16-28(17-21-35)24-27-12-14-30(15-13-27)29-10-5-4-6-11-29/h4-15,28H,16-24H2,1-3H3
InChI_3D	1S/C33H40N2O/c1-25-8-7-9-26(2)31(25)32(36)34-22-18-33(3,19-23-34)35-20-16-28(17-21-35)24-27-12-14-30(15-13-27)29-10-5-4-6-11-29/h4-15,28H,16-24H2,1-3H3
AuxInfo	1/0/N:30,31,32,1,2,3,4,9,10,5,6,11,12,7,8,20,21,22,23,24,25,26,27,33,17,18,16,28,13,14,15,19,29,34,35,36/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;s4;d7;s8;d5s6;s7d8s13;;s11d12;s9d15;d10s15;s15;;;;;s20;s21;s22;s23;s20s21;s22s23;s17;s18;s29;s16s28;s19s26s27;s24s25s29;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;/rC:4.9892,-5.9576,0;4.0047,-6.1332,0;5.3349,-5.0192,0;1.135,10.1739,0;3.3593,-5.3625,0;4.6895,-4.2486,0;2.0719,-3.8252,0;3.4021,-2.7112,0;2.119,9.9954,0;.4874,9.4051,0;1.4265,-3.0545,0;2.7567,-1.9406,0;3.6984,-4.4163,0;3.0564,-3.6496,0;1.8142,8.2873,0;1.7656,-2.1083,0;2.4619,9.056,0;.8237,8.4579,0;2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;.9845,3.5848,0;-.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;1.6299,4.3555,0;.2997,5.4694,0;;0,3.7604,0;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;5.3102,-6.3409,0;3.8339,-6.6031,0;5.8275,-4.9336,0;.9656,10.6443,0;2.8671,-5.4503,0;4.8623,-3.7794,0;1.9011,-4.2951,0;3.8947,-2.6256,0;2.4411,10.3778,0;-.0046,9.4944,0;.9343,-3.1423,0;2.9295,-1.4714,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.813,3.1152,0;1.4175,3.3348,0;-.6678,5.0812,0;-.778,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9509,3.9722,0;2.0636,4.6042,0;.4684,5.9401,0;-.134,5.7182,0;-.321,-.3833,0;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	CHEMBL106264_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106264_p0.sdf