CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110270_p0 (11102)

Formula C₂₇H₃₆N₂O

MW 404.59

InChIKey SFQVZFORUREWSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 69

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 5.54

logP 5.1286

PSA 23.55

MR 133.365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.216

PM7_Total_Energy_ev -4470.77319

PM7_Electronic_Energy_ev -43046.45436

PM7_Dipole_Debye 4.918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 438.32

PM7_COSMO_Volue_cubic_ang 543.98

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 2.048604974123059

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

SMILES c1ccc(cc1)CC2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cccc4C)C)C

Canonical_SMILES Cc1cccc(c1C(=O)N1CCC(CC1)(C)N1CC[C@H](CC1)Cc1ccccc1)C

InChI 1/C27H36N2O/c1-21-8-7-9-22(2)25(21)26(30)28-18-14-27(3,15-19-28)29-16-12-24(13-17-29)20-23-10-5-4-6-11-23/h4-11,24H,12-20H2,1-3H3

InChI_3D 1S/C27H36N2O/c1-21-8-7-9-22(2)25(21)26(30)28-18-14-27(3,15-19-28)29-16-12-24(13-17-29)20-23-10-5-4-6-11-23/h4-11,24H,12-20H2,1-3H3

AuxInfo 1/0/N:24,25,26,1,2,3,4,7,8,5,6,14,15,16,17,18,19,20,21,27,11,12,10,22,9,13,23,28,29,30/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;s14;s15;s16;s17;s14s15;s16s17;s11;s12;s23;s10s22;s13s20s21;s18s19s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;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;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.135,10.1739,0;1.4265,-3.0545,0;2.7567,-1.9406,0;2.119,9.9954,0;.4874,9.4051,0;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;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9656,10.6443,0;.9343,-3.1423,0;2.9295,-1.4714,0;2.4411,10.3778,0;-.0046,9.4944,0;-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 CHEMBL110270_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p0.sdf

Formula	C₂₇H₃₆N₂O
MW	404.59
InChIKey	SFQVZFORUREWSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	69
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	5.54
logP	5.1286
PSA	23.55
MR	133.365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.216
PM7_Total_Energy_ev	-4470.77319
PM7_Electronic_Energy_ev	-43046.45436
PM7_Dipole_Debye	4.918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	438.32
PM7_COSMO_Volue_cubic_ang	543.98
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	2.048604974123059
OPENEYE_Name	[4-(4-benzyl-1-piperidyl)-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1ccc(cc1)CC2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cccc4C)C)C
Canonical_SMILES	Cc1cccc(c1C(=O)N1CCC(CC1)(C)N1CC[C@H](CC1)Cc1ccccc1)C
InChI	1/C27H36N2O/c1-21-8-7-9-22(2)25(21)26(30)28-18-14-27(3,15-19-28)29-16-12-24(13-17-29)20-23-10-5-4-6-11-23/h4-11,24H,12-20H2,1-3H3
InChI_3D	1S/C27H36N2O/c1-21-8-7-9-22(2)25(21)26(30)28-18-14-27(3,15-19-28)29-16-12-24(13-17-29)20-23-10-5-4-6-11-23/h4-11,24H,12-20H2,1-3H3
AuxInfo	1/0/N:24,25,26,1,2,3,4,7,8,5,6,14,15,16,17,18,19,20,21,27,11,12,10,22,9,13,23,28,29,30/E:(1,2)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;s14;s15;s16;s17;s14s15;s16s17;s11;s12;s23;s10s22;s13s20s21;s18s19s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;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;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.135,10.1739,0;1.4265,-3.0545,0;2.7567,-1.9406,0;2.119,9.9954,0;.4874,9.4051,0;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;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9656,10.6443,0;.9343,-3.1423,0;2.9295,-1.4714,0;2.4411,10.3778,0;-.0046,9.4944,0;-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	CHEMBL110270_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110270_p0.sdf