CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185734 (2527533)

Formula C₂₇H₂₆ClN₃O₂

MW 459.97

InChIKey AAPPNUQZSZGSIF-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

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 4.9

logP 6.281

PSA 75.43

MR 138.547

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.12863

PM7_Total_Energy_ev -5083.5046

PM7_Electronic_Energy_ev -43403.83883

PM7_Dipole_Debye 4.50941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.235

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 478.35

PM7_COSMO_Volue_cubic_ang 549.22

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.235

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -4.419

PM7_Electronigativity_ev 4.419

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 2.5586426886792455

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

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2N)C)CN3C(=O)C(=Cc4ccc(cc4)Cl)CCC3

Canonical_SMILES Clc1ccc(cc1)/C=C/1CCCN(C1=O)Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)C

InChI 1/C27H26ClN3O2/c1-18-4-13-25(24(29)15-18)30-26(32)21-9-5-20(6-10-21)17-31-14-2-3-22(27(31)33)16-19-7-11-23(28)12-8-19/h4-13,15-16H,2-3,14,17,29H2,1H3,(H,30,32)/f/h30H

InChI_3D 1S/C27H26ClN3O2/c1-18-4-13-25(24(29)15-18)30-26(32)21-9-5-20(6-10-21)17-31-14-2-3-22(27(31)33)16-19-7-11-23(28)12-8-19/h4-13,15-16H,2-3,14,17,29H2,1H3,(H,30,32)/b22-16+

AuxInfo 1/1/N:26,24,23,7,5,6,3,4,1,2,9,10,8,25,11,21,27,15,12,14,13,19,18,17,16,22,20,33,29,30,28,32,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;d7;d3;s4;;s3d4;s1d2;s5d6;s7d11;s8;s11d16;s9d10;;s19;s12w19;s13;s19;s23;s24;s15;s14;s20s25s27;s17;s16s22;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s29;s29;s30;/rC:.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;.006,10.0209,0;.006,9.0208,0;-2.5956,-3.2577,0;-.8606,-3.2552,0;-1.7291,10.0259,0;-1.7303,-1.7538,0;0,6.0208,0;0,4.0104,0;-.8571,10.5259,0;-.866,8.5208,0;-1.738,9.0208,0;-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;-.8527,11.5259,0;0,3.0104,0;0,2.0104,0;-2.6055,8.5234,0;-.866,7.5208,0;-1.735,2.0001,0;.866,7.5208,0;-1.7259,-4.7642,0;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;.4398,10.2696,0;.4386,8.7702,0;-3.029,-3.5071,0;-.4265,-3.5033,0;-2.1606,10.2785,0;-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;-1.3527,11.5281,0;-.3527,11.5237,0;-.8505,12.0259,0;.5,3.0104,0;-.5,3.0104,0;-2.607,8.0234,0;-3.0378,8.7746,0;-1.299,7.2708,0;

Duplicates CHEMBL5185734

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185734.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185734.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185734.sdf

Formula	C₂₇H₂₆ClN₃O₂
MW	459.97
InChIKey	AAPPNUQZSZGSIF-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
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	4.9
logP	6.281
PSA	75.43
MR	138.547
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.12863
PM7_Total_Energy_ev	-5083.5046
PM7_Electronic_Energy_ev	-43403.83883
PM7_Dipole_Debye	4.50941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.235
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	478.35
PM7_COSMO_Volue_cubic_ang	549.22
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.235
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-4.419
PM7_Electronigativity_ev	4.419
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	2.5586426886792455
OPENEYE_Name	~{N}-(2-amino-4-methyl-phenyl)-4-[[(3~{E})-3-[(4-chlorophenyl)methylene]-2-oxo-1-piperidyl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2N)C)CN3C(=O)C(=Cc4ccc(cc4)Cl)CCC3
Canonical_SMILES	Clc1ccc(cc1)/C=C/1CCCN(C1=O)Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)C
InChI	1/C27H26ClN3O2/c1-18-4-13-25(24(29)15-18)30-26(32)21-9-5-20(6-10-21)17-31-14-2-3-22(27(31)33)16-19-7-11-23(28)12-8-19/h4-13,15-16H,2-3,14,17,29H2,1H3,(H,30,32)/f/h30H
InChI_3D	1S/C27H26ClN3O2/c1-18-4-13-25(24(29)15-18)30-26(32)21-9-5-20(6-10-21)17-31-14-2-3-22(27(31)33)16-19-7-11-23(28)12-8-19/h4-13,15-16H,2-3,14,17,29H2,1H3,(H,30,32)/b22-16+
AuxInfo	1/1/N:26,24,23,7,5,6,3,4,1,2,9,10,8,25,11,21,27,15,12,14,13,19,18,17,16,22,20,33,29,30,28,32,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;d7;d3;s4;;s3d4;s1d2;s5d6;s7d11;s8;s11d16;s9d10;;s19;s12w19;s13;s19;s23;s24;s15;s14;s20s25s27;s17;s16s22;d20;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s29;s29;s30;/rC:.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;.006,10.0209,0;.006,9.0208,0;-2.5956,-3.2577,0;-.8606,-3.2552,0;-1.7291,10.0259,0;-1.7303,-1.7538,0;0,6.0208,0;0,4.0104,0;-.8571,10.5259,0;-.866,8.5208,0;-1.738,9.0208,0;-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;-.8527,11.5259,0;0,3.0104,0;0,2.0104,0;-2.6055,8.5234,0;-.866,7.5208,0;-1.735,2.0001,0;.866,7.5208,0;-1.7259,-4.7642,0;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;.4398,10.2696,0;.4386,8.7702,0;-3.029,-3.5071,0;-.4265,-3.5033,0;-2.1606,10.2785,0;-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;-1.3527,11.5281,0;-.3527,11.5237,0;-.8505,12.0259,0;.5,3.0104,0;-.5,3.0104,0;-2.607,8.0234,0;-3.0378,8.7746,0;-1.299,7.2708,0;
Duplicates	CHEMBL5185734
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185734.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185734.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185734.sdf