CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186665 (2528530)

Formula C₁₈H₁₅ClN₂O₂

MW 326.78

InChIKey DPDSMHAKSRATTK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.6897

PSA 54.98

MR 91.2487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.6296

PM7_Total_Energy_ev -3642.04917

PM7_Electronic_Energy_ev -25412.22599

PM7_Dipole_Debye 5.71496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 342.12

PM7_COSMO_Volue_cubic_ang 374.39

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.0247572191215726

OPENEYE_Name 5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1~{H}-pyridazin-6-one

SMILES c1cc(ccc1c2cc(c(=O)[nH]n2)Cc3ccc(cc3)Cl)OC

Canonical_SMILES COc1ccc(cc1)c1n[nH]c(=O)c(c1)Cc1ccc(cc1)Cl

InChI 1/C18H15ClN2O2/c1-23-16-8-4-13(5-9-16)17-11-14(18(22)21-20-17)10-12-2-6-15(19)7-3-12/h2-9,11H,10H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H15ClN2O2/c1-23-16-8-4-13(5-9-16)17-11-14(18(22)21-20-17)10-12-2-6-15(19)7-3-12/h2-9,11H,10H2,1H3,(H,21,22)

AuxInfo 1/1/N:17,3,4,1,2,7,8,5,6,18,13,10,9,15,12,11,14,16,23,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s13;d13;s15;;s10s15;d14;s16s19;d16;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s20;/rC:1.7284,-1.0036,0;2.598,.4977,0;-2.5938,-1.5048,0;-3.4634,-.0035,0;2.5983,-1.5074,0;3.4679,-.0061,0;-3.4636,-2.0086,0;-4.3332,-.5073,0;1.7327,-.0036,0;-2.5981,-.5048,0;3.4724,-1.0112,0;-4.3377,-1.5124,0;;.8674,.4976,0;-.8674,.4976,0;-.8674,1.5027,0;4.3363,-2.5124,0;-1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;4.3377,-1.5124,0;-5.2031,-2.0136,0;1.2947,-1.2524,0;2.598,.9977,0;-2.1601,-1.7536,0;-3.4633,.4965,0;2.5961,-2.0074,0;3.9005,.2446,0;-3.4614,-2.5086,0;-4.7658,-.2566,0;0,-.5,0;3.8363,-2.5117,0;4.8363,-2.5131,0;4.3357,-3.0124,0;-1.9833,.4291,0;-1.4821,-.4363,0;0,2.5102,0;

Duplicates CHEMBL5186665

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186665.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186665.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186665.sdf

Formula	C₁₈H₁₅ClN₂O₂
MW	326.78
InChIKey	DPDSMHAKSRATTK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.6897
PSA	54.98
MR	91.2487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.6296
PM7_Total_Energy_ev	-3642.04917
PM7_Electronic_Energy_ev	-25412.22599
PM7_Dipole_Debye	5.71496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	342.12
PM7_COSMO_Volue_cubic_ang	374.39
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.0247572191215726
OPENEYE_Name	5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1~{H}-pyridazin-6-one
SMILES	c1cc(ccc1c2cc(c(=O)[nH]n2)Cc3ccc(cc3)Cl)OC
Canonical_SMILES	COc1ccc(cc1)c1n[nH]c(=O)c(c1)Cc1ccc(cc1)Cl
InChI	1/C18H15ClN2O2/c1-23-16-8-4-13(5-9-16)17-11-14(18(22)21-20-17)10-12-2-6-15(19)7-3-12/h2-9,11H,10H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H15ClN2O2/c1-23-16-8-4-13(5-9-16)17-11-14(18(22)21-20-17)10-12-2-6-15(19)7-3-12/h2-9,11H,10H2,1H3,(H,21,22)
AuxInfo	1/1/N:17,3,4,1,2,7,8,5,6,18,13,10,9,15,12,11,14,16,23,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s13;d13;s15;;s10s15;d14;s16s19;d16;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s20;/rC:1.7284,-1.0036,0;2.598,.4977,0;-2.5938,-1.5048,0;-3.4634,-.0035,0;2.5983,-1.5074,0;3.4679,-.0061,0;-3.4636,-2.0086,0;-4.3332,-.5073,0;1.7327,-.0036,0;-2.5981,-.5048,0;3.4724,-1.0112,0;-4.3377,-1.5124,0;;.8674,.4976,0;-.8674,.4976,0;-.8674,1.5027,0;4.3363,-2.5124,0;-1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;4.3377,-1.5124,0;-5.2031,-2.0136,0;1.2947,-1.2524,0;2.598,.9977,0;-2.1601,-1.7536,0;-3.4633,.4965,0;2.5961,-2.0074,0;3.9005,.2446,0;-3.4614,-2.5086,0;-4.7658,-.2566,0;0,-.5,0;3.8363,-2.5117,0;4.8363,-2.5131,0;4.3357,-3.0124,0;-1.9833,.4291,0;-1.4821,-.4363,0;0,2.5102,0;
Duplicates	CHEMBL5186665
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186665.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186665.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186665.sdf