CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110786_p0 (11672)

Formula C₂₈H₃₈N₂O

MW 418.62

InChIKey KXMNHKYDYLLZNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 5

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 5.84

logP 5.437

PSA 23.55

MR 138.331

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.60768

PM7_Total_Energy_ev -4620.91543

PM7_Electronic_Energy_ev -45041.45824

PM7_Dipole_Debye 5.29624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 456.9

PM7_COSMO_Volue_cubic_ang 564.05

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 2.037818901947229

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

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

Canonical_SMILES Cc1ccc(cc1)C[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C28H38N2O/c1-21-8-10-24(11-9-21)20-25-12-16-30(17-13-25)28(4)14-18-29(19-15-28)27(31)26-22(2)6-5-7-23(26)3/h5-11,25H,12-20H2,1-4H3

InChI_3D 1S/C28H38N2O/c1-21-8-10-24(11-9-21)20-25-12-16-30(17-13-25)28(4)14-18-29(19-15-28)27(31)26-22(2)6-5-7-23(26)3/h5-11,25H,12-20H2,1-4H3

AuxInfo 1/0/N:24,25,26,27,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,28,9,11,12,10,22,8,13,23,29,30,31/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s6d7;s2d8;d3s8;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s9;s11;s12;s23;s10s22;s13s20s21;s18s19s23;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:1.135,10.1739,0;2.119,9.9954,0;.4874,9.4051,0;-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;1.8142,8.2873,0;-3.0564,-3.6496,0;-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;-3.6984,-4.4163,0;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;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-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;-3.3151,-4.7373,0;-4.0818,-4.0953,0;-4.0195,-4.7996,0;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;-1.5069,-1.0206,0;-.7402,-1.6627,0;

Duplicates CHEMBL110786_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p0.sdf

Formula	C₂₈H₃₈N₂O
MW	418.62
InChIKey	KXMNHKYDYLLZNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	5
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	5.84
logP	5.437
PSA	23.55
MR	138.331
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.60768
PM7_Total_Energy_ev	-4620.91543
PM7_Electronic_Energy_ev	-45041.45824
PM7_Dipole_Debye	5.29624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	456.9
PM7_COSMO_Volue_cubic_ang	564.05
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	2.037818901947229
OPENEYE_Name	(2,6-dimethylphenyl)-[4-methyl-4-[4-(p-tolylmethyl)-1-piperidyl]-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Cc4ccc(cc4)C)C
Canonical_SMILES	Cc1ccc(cc1)C[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C28H38N2O/c1-21-8-10-24(11-9-21)20-25-12-16-30(17-13-25)28(4)14-18-29(19-15-28)27(31)26-22(2)6-5-7-23(26)3/h5-11,25H,12-20H2,1-4H3
InChI_3D	1S/C28H38N2O/c1-21-8-10-24(11-9-21)20-25-12-16-30(17-13-25)28(4)14-18-29(19-15-28)27(31)26-22(2)6-5-7-23(26)3/h5-11,25H,12-20H2,1-4H3
AuxInfo	1/0/N:24,25,26,27,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,28,9,11,12,10,22,8,13,23,29,30,31/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s6d7;s2d8;d3s8;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s9;s11;s12;s23;s10s22;s13s20s21;s18s19s23;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;/rC:1.135,10.1739,0;2.119,9.9954,0;.4874,9.4051,0;-3.4021,-2.7112,0;-2.0719,-3.8252,0;-2.7567,-1.9406,0;-1.4265,-3.0545,0;1.8142,8.2873,0;-3.0564,-3.6496,0;-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;-3.6984,-4.4163,0;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;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;-3.8947,-2.6256,0;-1.9011,-4.2951,0;-2.9295,-1.4714,0;-.9343,-3.1423,0;-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;-3.3151,-4.7373,0;-4.0818,-4.0953,0;-4.0195,-4.7996,0;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;-1.5069,-1.0206,0;-.7402,-1.6627,0;
Duplicates	CHEMBL110786_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110786_p0.sdf