CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185822_p0 (2527625)

Formula C₂₁H₂₄ClN₃O₂

MW 385.89

InChIKey XPJQKBTVIBTOLP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 3.637

PSA 64.93

MR 112.287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.38415

PM7_Total_Energy_ev -4318.16954

PM7_Electronic_Energy_ev -32952.03678

PM7_Dipole_Debye 3.68963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 417.97

PM7_COSMO_Volue_cubic_ang 465.14

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.9775981167954853

OPENEYE_Name ~{N}-[(~{E})-(2-chlorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)-1-piperidyl]methyl]benzamide

SMILES c1ccc(c(c1)C=NNC(=O)c2ccc(cc2)CN3CCC(CC3)CO)Cl

Canonical_SMILES OC[C@@H]1CCN(CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccccc1Cl

InChI 1/C21H24ClN3O2/c22-20-4-2-1-3-19(20)13-23-24-21(27)18-7-5-16(6-8-18)14-25-11-9-17(15-26)10-12-25/h1-8,13,17,26H,9-12,14-15H2,(H,24,27)/f/h24H

InChI_3D 1S/C21H24ClN3O2/c22-20-4-2-1-3-19(20)13-23-24-21(27)18-7-5-16(6-8-18)14-25-11-9-17(15-26)10-12-25/h1-8,13,17,26H,9-12,14-15H2,(H,24,27)/b23-13+

AuxInfo 1/1/N:1,2,3,8,6,7,4,5,15,16,17,18,13,20,21,11,19,9,10,12,14,27,22,24,23,26,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s10;s9;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;/rC:-2.6041,11.5209,0;-1.741,12.0259,0;-2.6041,10.5208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-.869,11.5259,0;0,6.0208,0;-1.7321,10.0208,0;0,4.0104,0;-.8601,10.5208,0;-1.7321,9.0208,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;-.866,8.5208,0;0,2.0104,0;-.866,7.5208,0;.866,7.5208,0;1.7656,-2.1083,0;.0074,10.0234,0;-3.0379,11.7696,0;-1.7432,12.5259,0;-3.0367,10.2702,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.4375,11.7785,0;-2.1651,8.7708,0;-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;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.299,7.2708,0;2.2581,-2.022,0;

Duplicates CHEMBL5185822_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p0.sdf

Formula	C₂₁H₂₄ClN₃O₂
MW	385.89
InChIKey	XPJQKBTVIBTOLP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	3.637
PSA	64.93
MR	112.287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.38415
PM7_Total_Energy_ev	-4318.16954
PM7_Electronic_Energy_ev	-32952.03678
PM7_Dipole_Debye	3.68963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	417.97
PM7_COSMO_Volue_cubic_ang	465.14
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.9775981167954853
OPENEYE_Name	~{N}-[(~{E})-(2-chlorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)-1-piperidyl]methyl]benzamide
SMILES	c1ccc(c(c1)C=NNC(=O)c2ccc(cc2)CN3CCC(CC3)CO)Cl
Canonical_SMILES	OC[C@@H]1CCN(CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccccc1Cl
InChI	1/C21H24ClN3O2/c22-20-4-2-1-3-19(20)13-23-24-21(27)18-7-5-16(6-8-18)14-25-11-9-17(15-26)10-12-25/h1-8,13,17,26H,9-12,14-15H2,(H,24,27)/f/h24H
InChI_3D	1S/C21H24ClN3O2/c22-20-4-2-1-3-19(20)13-23-24-21(27)18-7-5-16(6-8-18)14-25-11-9-17(15-26)10-12-25/h1-8,13,17,26H,9-12,14-15H2,(H,24,27)/b23-13+
AuxInfo	1/1/N:1,2,3,8,6,7,4,5,15,16,17,18,13,20,21,11,19,9,10,12,14,27,22,24,23,26,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s10;s9;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;/rC:-2.6041,11.5209,0;-1.741,12.0259,0;-2.6041,10.5208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-.869,11.5259,0;0,6.0208,0;-1.7321,10.0208,0;0,4.0104,0;-.8601,10.5208,0;-1.7321,9.0208,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;-.866,8.5208,0;0,2.0104,0;-.866,7.5208,0;.866,7.5208,0;1.7656,-2.1083,0;.0074,10.0234,0;-3.0379,11.7696,0;-1.7432,12.5259,0;-3.0367,10.2702,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.4375,11.7785,0;-2.1651,8.7708,0;-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;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.299,7.2708,0;2.2581,-2.022,0;
Duplicates	CHEMBL5185822_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185822_p0.sdf