CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108845_p0 (9469)

Formula C₂₉H₃₈N₂O₂

MW 446.63

InChIKey PGHGXGPMAYCWGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.3312

PSA 40.62

MR 143.559

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.50361

PM7_Total_Energy_ev -5038.92678

PM7_Electronic_Energy_ev -48758.91146

PM7_Dipole_Debye 3.32462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 477.9

PM7_COSMO_Volue_cubic_ang 588.93

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.618027777777778

OPENEYE_Name 1-[4-[[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-piperidyl]methyl]phenyl]ethanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Cc4ccc(cc4)C(=O)C)C

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

InChI 1/C29H38N2O2/c1-21-6-5-7-22(2)27(21)28(33)30-18-14-29(4,15-19-30)31-16-12-25(13-17-31)20-24-8-10-26(11-9-24)23(3)32/h5-11,25H,12-20H2,1-4H3

InChI_3D 1S/C29H38N2O2/c1-21-6-5-7-22(2)27(21)28(33)30-18-14-29(4,15-19-30)31-16-12-25(13-17-31)20-24-8-10-26(11-9-24)23(3)32/h5-11,25H,12-20H2,1-4H3

AuxInfo 1/0/N:25,26,27,28,1,4,5,6,7,2,3,15,16,17,18,19,20,21,22,29,11,12,13,10,23,8,9,14,24,30,31,32,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s6d7;s4d9;d5s9;s8;s9;;;;;s15;s16;s17;s18;s15s16;s17s18;s11;s12;s13;s24;s10s23;s14s21s22;s19s20s24;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:1.135,10.1739,0;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;3.0564,-3.6496,0;1.8142,8.2873,0;1.7656,-2.1083,0;2.4619,9.056,0;.8237,8.4579,0;3.6984,-4.4163,0;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;3.3555,-5.3557,0;-1.7228,3.4532,0;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;4.6834,-4.2436,0;3.3993,6.4707,0;.9656,10.6443,0;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;2.8858,-5.1842,0;3.8252,-5.5271,0;3.184,-5.8253,0;-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 CHEMBL108845_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p0.sdf

Formula	C₂₉H₃₈N₂O₂
MW	446.63
InChIKey	PGHGXGPMAYCWGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.3312
PSA	40.62
MR	143.559
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.50361
PM7_Total_Energy_ev	-5038.92678
PM7_Electronic_Energy_ev	-48758.91146
PM7_Dipole_Debye	3.32462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	477.9
PM7_COSMO_Volue_cubic_ang	588.93
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.618027777777778
OPENEYE_Name	1-[4-[[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-piperidyl]methyl]phenyl]ethanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Cc4ccc(cc4)C(=O)C)C
Canonical_SMILES	Cc1cccc(c1C(=O)N1CCC(CC1)(C)N1CC[C@H](CC1)Cc1ccc(cc1)C(=O)C)C
InChI	1/C29H38N2O2/c1-21-6-5-7-22(2)27(21)28(33)30-18-14-29(4,15-19-30)31-16-12-25(13-17-31)20-24-8-10-26(11-9-24)23(3)32/h5-11,25H,12-20H2,1-4H3
InChI_3D	1S/C29H38N2O2/c1-21-6-5-7-22(2)27(21)28(33)30-18-14-29(4,15-19-30)31-16-12-25(13-17-31)20-24-8-10-26(11-9-24)23(3)32/h5-11,25H,12-20H2,1-4H3
AuxInfo	1/0/N:25,26,27,28,1,4,5,6,7,2,3,15,16,17,18,19,20,21,22,29,11,12,13,10,23,8,9,14,24,30,31,32,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s6d7;s4d9;d5s9;s8;s9;;;;;s15;s16;s17;s18;s15s16;s17s18;s11;s12;s13;s24;s10s23;s14s21s22;s19s20s24;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:1.135,10.1739,0;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;3.0564,-3.6496,0;1.8142,8.2873,0;1.7656,-2.1083,0;2.4619,9.056,0;.8237,8.4579,0;3.6984,-4.4163,0;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;3.3555,-5.3557,0;-1.7228,3.4532,0;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;4.6834,-4.2436,0;3.3993,6.4707,0;.9656,10.6443,0;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;2.8858,-5.1842,0;3.8252,-5.5271,0;3.184,-5.8253,0;-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	CHEMBL108845_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108845_p0.sdf