CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101683 (1807)

Formula C₁₉H₁₆ClN₃O

MW 337.81

InChIKey GGPZCOONYBPZEW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.7454

PSA 54.02

MR 97.2539

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.92671

PM7_Total_Energy_ev -3669.78435

PM7_Electronic_Energy_ev -27905.78609

PM7_Dipole_Debye 6.45587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 339.44

PM7_COSMO_Volue_cubic_ang 395.25

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 2.8970612099864046

OPENEYE_Name ~{N}-(4-chlorophenyl)-2-(4-pyridylmethylamino)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)Cl)NCc3ccncc3

Canonical_SMILES Clc1ccc(cc1)NC(=O)c1ccccc1NCc1ccncc1

InChI 1/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,19,14,17,15,13,16,18,24,20,22,21,23/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;s9d10;s5d6;d4s13;s7d8;s13;s14;s11d12;s15s18;s16s19;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s21;s22;/rC:-2.6071,-3.5052,0;-2.61,-2.5052,0;-1.7425,-4.0077,0;-1.7395,-2.0026,0;.8483,-6.5102,0;1.7203,-5.0103,0;1.7174,-7.0154,0;2.5893,-5.5154,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,-3.5051,0;;.8542,-5.5102,0;-.866,-2.5,0;2.5923,-6.5206,0;-.0074,-4.0077,0;0,-1,0;0,2.0104,0;-.0104,-5.0077,0;0,-2,0;.8601,-3.5102,0;3.4568,-7.0231,0;-3.0401,-3.7552,0;-3.0434,-2.2558,0;-1.7432,-4.5077,0;-1.7409,-1.5026,0;.4142,-6.7583,0;1.721,-4.5103,0;1.7144,-7.5154,0;3.0223,-5.2654,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.4441,-5.2564,0;.433,-2.25,0;

Duplicates CHEMBL101683

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101683.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101683.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101683.sdf

Formula	C₁₉H₁₆ClN₃O
MW	337.81
InChIKey	GGPZCOONYBPZEW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.7454
PSA	54.02
MR	97.2539
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.92671
PM7_Total_Energy_ev	-3669.78435
PM7_Electronic_Energy_ev	-27905.78609
PM7_Dipole_Debye	6.45587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	339.44
PM7_COSMO_Volue_cubic_ang	395.25
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	2.8970612099864046
OPENEYE_Name	~{N}-(4-chlorophenyl)-2-(4-pyridylmethylamino)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)Cl)NCc3ccncc3
Canonical_SMILES	Clc1ccc(cc1)NC(=O)c1ccccc1NCc1ccncc1
InChI	1/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,19,14,17,15,13,16,18,24,20,22,21,23/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;s9d10;s5d6;d4s13;s7d8;s13;s14;s11d12;s15s18;s16s19;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s21;s22;/rC:-2.6071,-3.5052,0;-2.61,-2.5052,0;-1.7425,-4.0077,0;-1.7395,-2.0026,0;.8483,-6.5102,0;1.7203,-5.0103,0;1.7174,-7.0154,0;2.5893,-5.5154,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,-3.5051,0;;.8542,-5.5102,0;-.866,-2.5,0;2.5923,-6.5206,0;-.0074,-4.0077,0;0,-1,0;0,2.0104,0;-.0104,-5.0077,0;0,-2,0;.8601,-3.5102,0;3.4568,-7.0231,0;-3.0401,-3.7552,0;-3.0434,-2.2558,0;-1.7432,-4.5077,0;-1.7409,-1.5026,0;.4142,-6.7583,0;1.721,-4.5103,0;1.7144,-7.5154,0;3.0223,-5.2654,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.4441,-5.2564,0;.433,-2.25,0;
Duplicates	CHEMBL101683
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101683.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101683.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101683.sdf