CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185511 (2527300)

Formula C₂₆H₂₄ClN₃O₂

MW 445.95

InChIKey NIRHBZPDOKODLK-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 5.9726

PSA 75.43

MR 133.581

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.68851

PM7_Total_Energy_ev -4933.36173

PM7_Electronic_Energy_ev -41353.56919

PM7_Dipole_Debye 4.71718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 459.46

PM7_COSMO_Volue_cubic_ang 530.33

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.6137918770226536

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[(3~{E})-3-[(4-chlorophenyl)methylene]-2-oxo-1-piperidyl]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C(=Cc4ccc(cc4)Cl)CCC3

Canonical_SMILES Clc1ccc(cc1)/C=C/1CCCN(C1=O)Cc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C26H24ClN3O2/c27-22-13-9-18(10-14-22)16-21-4-3-15-30(26(21)32)17-19-7-11-20(12-8-19)25(31)29-24-6-2-1-5-23(24)28/h1-2,5-14,16H,3-4,15,17,28H2,(H,29,31)/f/h29H

InChI_3D 1S/C26H24ClN3O2/c27-22-13-9-18(10-14-22)16-21-4-3-15-30(26(21)32)17-19-7-11-20(12-8-19)25(31)29-24-6-2-1-5-23(24)28/h1-2,5-14,16H,3-4,15,17,28H2,(H,29,31)/b21-16+

AuxInfo 1/1/N:1,2,24,23,9,10,7,8,5,6,3,4,11,12,25,21,26,13,15,14,19,18,16,17,22,20,32,28,29,27,31,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s1;s2;d5;s6;s5d6;s3d4;s7d8;d9;d10s16;s11d12;;s19;s13w19;s14;s19;s23;s24;s15;s20s25s26;s16;s17s22;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:-.866,10.5312,0;.0015,10.0337,0;.8675,5.5233,0;-.8675,5.5233,0;-2.597,-2.2525,0;-.862,-2.25,0;.8675,4.5181,0;-.8675,4.5181,0;-1.7335,10.0337,0;.0015,9.0285,0;-2.5956,-3.2577,0;-.8606,-3.2552,0;-1.7303,-1.7538,0;0,6.0208,0;0,4.0104,0;-1.7335,9.0285,0;-.866,8.5208,0;-1.7273,-3.7642,0;-.8675,.4975,0;-.8675,1.5027,0;-1.7328,-.0038,0;0,7.0208,0;;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-2.601,8.5311,0;-.866,7.5208,0;-1.735,2.0001,0;.866,7.5208,0;-1.7259,-4.7642,0;-.866,11.0312,0;.4341,10.2843,0;1.3001,5.7739,0;-1.3002,5.7739,0;-3.03,-2.0025,0;-.4298,-1.9987,0;1.3012,4.2694,0;-1.3012,4.2694,0;-2.1662,10.2843,0;.4352,8.7798,0;-3.029,-3.5071,0;-.4265,-3.5033,0;-2.1662,.2456,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-2.6025,8.0311,0;-3.0333,8.7823,0;-1.299,7.2708,0;

Duplicates CHEMBL5185511

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185511.sdf

Formula	C₂₆H₂₄ClN₃O₂
MW	445.95
InChIKey	NIRHBZPDOKODLK-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	5.9726
PSA	75.43
MR	133.581
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.68851
PM7_Total_Energy_ev	-4933.36173
PM7_Electronic_Energy_ev	-41353.56919
PM7_Dipole_Debye	4.71718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	459.46
PM7_COSMO_Volue_cubic_ang	530.33
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.6137918770226536
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(3~{E})-3-[(4-chlorophenyl)methylene]-2-oxo-1-piperidyl]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C(=Cc4ccc(cc4)Cl)CCC3
Canonical_SMILES	Clc1ccc(cc1)/C=C/1CCCN(C1=O)Cc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C26H24ClN3O2/c27-22-13-9-18(10-14-22)16-21-4-3-15-30(26(21)32)17-19-7-11-20(12-8-19)25(31)29-24-6-2-1-5-23(24)28/h1-2,5-14,16H,3-4,15,17,28H2,(H,29,31)/f/h29H
InChI_3D	1S/C26H24ClN3O2/c27-22-13-9-18(10-14-22)16-21-4-3-15-30(26(21)32)17-19-7-11-20(12-8-19)25(31)29-24-6-2-1-5-23(24)28/h1-2,5-14,16H,3-4,15,17,28H2,(H,29,31)/b21-16+
AuxInfo	1/1/N:1,2,24,23,9,10,7,8,5,6,3,4,11,12,25,21,26,13,15,14,19,18,16,17,22,20,32,28,29,27,31,30/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s1;s2;d5;s6;s5d6;s3d4;s7d8;d9;d10s16;s11d12;;s19;s13w19;s14;s19;s23;s24;s15;s20s25s26;s16;s17s22;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;/rC:-.866,10.5312,0;.0015,10.0337,0;.8675,5.5233,0;-.8675,5.5233,0;-2.597,-2.2525,0;-.862,-2.25,0;.8675,4.5181,0;-.8675,4.5181,0;-1.7335,10.0337,0;.0015,9.0285,0;-2.5956,-3.2577,0;-.8606,-3.2552,0;-1.7303,-1.7538,0;0,6.0208,0;0,4.0104,0;-1.7335,9.0285,0;-.866,8.5208,0;-1.7273,-3.7642,0;-.8675,.4975,0;-.8675,1.5027,0;-1.7328,-.0038,0;0,7.0208,0;;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-2.601,8.5311,0;-.866,7.5208,0;-1.735,2.0001,0;.866,7.5208,0;-1.7259,-4.7642,0;-.866,11.0312,0;.4341,10.2843,0;1.3001,5.7739,0;-1.3002,5.7739,0;-3.03,-2.0025,0;-.4298,-1.9987,0;1.3012,4.2694,0;-1.3012,4.2694,0;-2.1662,10.2843,0;.4352,8.7798,0;-3.029,-3.5071,0;-.4265,-3.5033,0;-2.1662,.2456,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-2.6025,8.0311,0;-3.0333,8.7823,0;-1.299,7.2708,0;
Duplicates	CHEMBL5185511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185511.sdf