CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106369_p0 (6704)

Formula C₂₈H₃₈N₂O₂

MW 434.62

InChIKey LKDCAIVJHAMVHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.1372

PSA 32.78

MR 139.856

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.65794

PM7_Total_Energy_ev -4915.67518

PM7_Electronic_Energy_ev -47436.71218

PM7_Dipole_Debye 6.15966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 467.5

PM7_COSMO_Volue_cubic_ang 576.53

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -4.206

PM7_Electronigativity_ev 4.206

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 2.0366608335252128

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

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

Canonical_SMILES COc1ccc(cc1)C[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C28H38N2O2/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(32-4)11-9-23/h5-11,24H,12-20H2,1-4H3

InChI_3D 1S/C28H38N2O2/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(32-4)11-9-23/h5-11,24H,12-20H2,1-4H3

AuxInfo 1/0/N:24,25,26,27,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,28,10,11,9,22,12,8,13,23,29,30,31,32/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s10;s11;s23;;s9s22;s13s20s21;s18s19s23;d13;s12s27;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;2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.8142,8.2873,0;1.7656,-2.1083,0;2.4619,9.056,0;.8237,8.4579,0;3.0564,-3.6496,0;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;4.6834,-4.2436,0;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;3.6984,-4.4163,0;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;2.9209,-1.4628,0;.9273,-3.1324,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-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;4.5971,-3.7511,0;4.7698,-4.7361,0;5.1759,-4.1573,0;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates CHEMBL106369_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106369_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106369_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106369_p0.sdf

Formula	C₂₈H₃₈N₂O₂
MW	434.62
InChIKey	LKDCAIVJHAMVHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.1372
PSA	32.78
MR	139.856
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.65794
PM7_Total_Energy_ev	-4915.67518
PM7_Electronic_Energy_ev	-47436.71218
PM7_Dipole_Debye	6.15966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	467.5
PM7_COSMO_Volue_cubic_ang	576.53
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-4.206
PM7_Electronigativity_ev	4.206
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	2.0366608335252128
OPENEYE_Name	(2,6-dimethylphenyl)-[4-[4-[(4-methoxyphenyl)methyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Cc4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)C[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C28H38N2O2/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(32-4)11-9-23/h5-11,24H,12-20H2,1-4H3
InChI_3D	1S/C28H38N2O2/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(32-4)11-9-23/h5-11,24H,12-20H2,1-4H3
AuxInfo	1/0/N:24,25,26,27,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,28,10,11,9,22,12,8,13,23,29,30,31,32/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s10;s11;s23;;s9s22;s13s20s21;s18s19s23;d13;s12s27;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;2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.8142,8.2873,0;1.7656,-2.1083,0;2.4619,9.056,0;.8237,8.4579,0;3.0564,-3.6496,0;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;4.6834,-4.2436,0;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;3.6984,-4.4163,0;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;2.9209,-1.4628,0;.9273,-3.1324,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-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;4.5971,-3.7511,0;4.7698,-4.7361,0;5.1759,-4.1573,0;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	CHEMBL106369_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106369_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106369_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106369_p0.sdf