CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112395_p0 (13585)

Formula C₂₁H₂₆ClN₃O₂

MW 387.91

InChIKey LGUNRSBYISSUIH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.1865

PSA 53.6

MR 113.465

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.76868

PM7_Total_Energy_ev -4346.06982

PM7_Electronic_Energy_ev -35319.91059

PM7_Dipole_Debye 3.88981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 412.92

PM7_COSMO_Volue_cubic_ang 473.32

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -4.4375

PM7_Electronigativity_ev 4.4375

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 2.355149653151537

OPENEYE_Name ~{N}-(1-benzyl-4-piperidyl)-5-chloro-2-methoxy-4-(methylamino)benzamide

SMILES c1ccc(cc1)CN2CCC(CC2)NC(=O)c3cc(c(cc3OC)NC)Cl

Canonical_SMILES COc1cc(NC)c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)Cl

InChI 1/C21H26ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-7,12-13,16,23H,8-11,14H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H26ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-7,12-13,16,23H,8-11,14H2,1-2H3,(H,24,26)

AuxInfo 1/1/N:19,20,1,2,3,4,5,14,15,16,17,6,7,21,9,18,8,12,10,11,13,27,23,24,22,25,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s7;d7s8;s6d10;s8;;;s14;s15;s14s15;;;s9;s16s17s21;s10s19;s13s18;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;2.413,-2.8755,0;1.7198,-4.7571,0;1.4227,-3.0477,0;0,4.0104,0;2.7102,-4.5849,0;1.0811,-3.9876,0;3.0618,-3.6433,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3346,-5.186,0;-.2484,-5.0977,0;0,3.0104,0;0,2.0104,0;3.3489,-5.3544,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0959,-4.1588,0;4.047,-3.472,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.5838,-2.4056,0;1.547,-5.2262,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.2504,-4.6932,0;4.4188,-5.6789,0;4.8274,-5.1018,0;.221,-5.2699,0;-.7178,-4.9256,0;-.4205,-5.5671,0;.5,3.0104,0;-.5,3.0104,0;3.1753,-5.8233,0;1.6161,-1.2553,0;

Duplicates CHEMBL112395_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p0.sdf

Formula	C₂₁H₂₆ClN₃O₂
MW	387.91
InChIKey	LGUNRSBYISSUIH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.1865
PSA	53.6
MR	113.465
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.76868
PM7_Total_Energy_ev	-4346.06982
PM7_Electronic_Energy_ev	-35319.91059
PM7_Dipole_Debye	3.88981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	412.92
PM7_COSMO_Volue_cubic_ang	473.32
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-4.4375
PM7_Electronigativity_ev	4.4375
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	2.355149653151537
OPENEYE_Name	~{N}-(1-benzyl-4-piperidyl)-5-chloro-2-methoxy-4-(methylamino)benzamide
SMILES	c1ccc(cc1)CN2CCC(CC2)NC(=O)c3cc(c(cc3OC)NC)Cl
Canonical_SMILES	COc1cc(NC)c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)Cl
InChI	1/C21H26ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-7,12-13,16,23H,8-11,14H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H26ClN3O2/c1-23-19-13-20(27-2)17(12-18(19)22)21(26)24-16-8-10-25(11-9-16)14-15-6-4-3-5-7-15/h3-7,12-13,16,23H,8-11,14H2,1-2H3,(H,24,26)
AuxInfo	1/1/N:19,20,1,2,3,4,5,14,15,16,17,6,7,21,9,18,8,12,10,11,13,27,23,24,22,25,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s7;d7s8;s6d10;s8;;;s14;s15;s14s15;;;s9;s16s17s21;s10s19;s13s18;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;2.413,-2.8755,0;1.7198,-4.7571,0;1.4227,-3.0477,0;0,4.0104,0;2.7102,-4.5849,0;1.0811,-3.9876,0;3.0618,-3.6433,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3346,-5.186,0;-.2484,-5.0977,0;0,3.0104,0;0,2.0104,0;3.3489,-5.3544,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0959,-4.1588,0;4.047,-3.472,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.5838,-2.4056,0;1.547,-5.2262,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.2504,-4.6932,0;4.4188,-5.6789,0;4.8274,-5.1018,0;.221,-5.2699,0;-.7178,-4.9256,0;-.4205,-5.5671,0;.5,3.0104,0;-.5,3.0104,0;3.1753,-5.8233,0;1.6161,-1.2553,0;
Duplicates	CHEMBL112395_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112395_p0.sdf