CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194677 (107853)

Formula C₁₀H₉ClN₂O

MW 208.65

InChIKey AZDWIMWFLAIPIR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 1.7185

PSA 41.46

MR 62.6527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.40401

PM7_Total_Energy_ev -2283.91486

PM7_Electronic_Energy_ev -12509.49146

PM7_Dipole_Debye 2.13213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 223.15

PM7_COSMO_Volue_cubic_ang 231.11

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 3.2536734504256084

OPENEYE_Name 3-(4-chlorophenyl)-4,5-dihydro-1~{H}-pyridazin-6-one

SMILES c1cc(ccc1C2=NNC(=O)CC2)Cl

Canonical_SMILES O=C1CCC(=NN1)c1ccc(cc1)Cl

InChI 1/C10H9ClN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,7,8,14,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCCCNNOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s8s9;d7;s8s11;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s12;/rC:2.598,.4977,0;1.7284,-1.0036,0;3.4679,-.0061,0;2.5983,-1.5074,0;1.7327,-.0036,0;3.4724,-1.0112,0;.8674,.4976,0;-.8674,1.5027,0;;-.8674,.4976,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;4.3377,-1.5124,0;2.598,.9977,0;1.2947,-1.2524,0;3.9005,.2446,0;2.5961,-2.0074,0;.321,-.3833,0;-.321,-.3833,0;-1.0375,.0274,0;-1.3599,.584,0;0,2.5102,0;

Duplicates ChEBI194677

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194677.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194677.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194677.sdf

Formula	C₁₀H₉ClN₂O
MW	208.65
InChIKey	AZDWIMWFLAIPIR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	1.7185
PSA	41.46
MR	62.6527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.40401
PM7_Total_Energy_ev	-2283.91486
PM7_Electronic_Energy_ev	-12509.49146
PM7_Dipole_Debye	2.13213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	223.15
PM7_COSMO_Volue_cubic_ang	231.11
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	3.2536734504256084
OPENEYE_Name	3-(4-chlorophenyl)-4,5-dihydro-1~{H}-pyridazin-6-one
SMILES	c1cc(ccc1C2=NNC(=O)CC2)Cl
Canonical_SMILES	O=C1CCC(=NN1)c1ccc(cc1)Cl
InChI	1/C10H9ClN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,7,8,14,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCCCNNOClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s8s9;d7;s8s11;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s12;/rC:2.598,.4977,0;1.7284,-1.0036,0;3.4679,-.0061,0;2.5983,-1.5074,0;1.7327,-.0036,0;3.4724,-1.0112,0;.8674,.4976,0;-.8674,1.5027,0;;-.8674,.4976,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;4.3377,-1.5124,0;2.598,.9977,0;1.2947,-1.2524,0;3.9005,.2446,0;2.5961,-2.0074,0;.321,-.3833,0;-.321,-.3833,0;-1.0375,.0274,0;-1.3599,.584,0;0,2.5102,0;
Duplicates	ChEBI194677
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194677.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194677.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194677.sdf