CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194650 (107824)

Formula C₄H₃ClN₂O

MW 130.53

InChIKey NHMLZGFOEYLZEN-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

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 0.31

logP 0.4233

PSA 45.75

MR 29.8677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.48021

PM7_Total_Energy_ev -1465.4953

PM7_Electronic_Energy_ev -5646.93587

PM7_Dipole_Debye 2.20306

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 141.1

PM7_COSMO_Volue_cubic_ang 132.28

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 8.956

PM7_Global_Hardness_ev 4.478

PM7_Global_Softness_ev 0.2233139794551139

PM7_Chemical_Potential_ev -5.794

PM7_Electronigativity_ev 5.794

PM7_Back_Donation_Energy_ev -1.1195

PM7_Electrophilicity_ev 3.7483738276016076

OPENEYE_Name 4-chloro-1~{H}-pyridazin-6-one

SMILES c1c(cn[nH]c1=O)Cl

Canonical_SMILES Clc1cc(=O)[nH]nc1

InChI 1/C4H3ClN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)/f/h7H

InChI_3D 1S/C4H3ClN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7/F:m/rA:11nCCCCNNOClHHH/rB:;d1s2;s1;d2;s4s5;d4;s3;s1;s2;s6;/rC:;1.7348,0,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;2.1675,-.2506,0;.8674,2.0126,0;

Duplicates ChEBI194650

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194650.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194650.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194650.sdf

Formula	C₄H₃ClN₂O
MW	130.53
InChIKey	NHMLZGFOEYLZEN-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
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	0.31
logP	0.4233
PSA	45.75
MR	29.8677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.48021
PM7_Total_Energy_ev	-1465.4953
PM7_Electronic_Energy_ev	-5646.93587
PM7_Dipole_Debye	2.20306
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	141.1
PM7_COSMO_Volue_cubic_ang	132.28
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	8.956
PM7_Global_Hardness_ev	4.478
PM7_Global_Softness_ev	0.2233139794551139
PM7_Chemical_Potential_ev	-5.794
PM7_Electronigativity_ev	5.794
PM7_Back_Donation_Energy_ev	-1.1195
PM7_Electrophilicity_ev	3.7483738276016076
OPENEYE_Name	4-chloro-1~{H}-pyridazin-6-one
SMILES	c1c(cn[nH]c1=O)Cl
Canonical_SMILES	Clc1cc(=O)[nH]nc1
InChI	1/C4H3ClN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)/f/h7H
InChI_3D	1S/C4H3ClN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7/F:m/rA:11nCCCCNNOClHHH/rB:;d1s2;s1;d2;s4s5;d4;s3;s1;s2;s6;/rC:;1.7348,0,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;2.1675,-.2506,0;.8674,2.0126,0;
Duplicates	ChEBI194650
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194650.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194650.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194650.sdf