CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195175 (108367)

Formula C₅H₆N₂O

MW 110.12

InChIKey QZWIXLPWMGHDDD-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

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 -0.07

logP 0.0783

PSA 45.75

MR 29.8237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.55988

PM7_Total_Energy_ev -1362.17079

PM7_Electronic_Energy_ev -5694.72748

PM7_Dipole_Debye 3.98053

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 140.97

PM7_COSMO_Volue_cubic_ang 130.68

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -5.2605

PM7_Electronigativity_ev 5.2605

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 3.1103585759244687

OPENEYE_Name 3-methyl-1~{H}-pyridazin-6-one

SMILES c1cc(=O)[nH]nc1C

Canonical_SMILES Cc1ccc(=O)[nH]n1

InChI 1/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)

AuxInfo 1/1/N:5,1,2,3,4,6,7,8/F:m/rA:14nCCCCCNNOHHHHHH/rB:d1;s1;s2;s3;d3;s4s6;d4;s1;s2;s5;s5;s5;s7;/rC:;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;0,-.5,0;-1.3001,.247,0;1.9833,.4291,0;2.1654,-.2542,0;1.4821,-.4363,0;0,2.5102,0;

Duplicates ChEBI195175

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195175.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195175.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195175.sdf

Formula	C₅H₆N₂O
MW	110.12
InChIKey	QZWIXLPWMGHDDD-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
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	-0.07
logP	0.0783
PSA	45.75
MR	29.8237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.55988
PM7_Total_Energy_ev	-1362.17079
PM7_Electronic_Energy_ev	-5694.72748
PM7_Dipole_Debye	3.98053
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	140.97
PM7_COSMO_Volue_cubic_ang	130.68
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-5.2605
PM7_Electronigativity_ev	5.2605
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	3.1103585759244687
OPENEYE_Name	3-methyl-1~{H}-pyridazin-6-one
SMILES	c1cc(=O)[nH]nc1C
Canonical_SMILES	Cc1ccc(=O)[nH]n1
InChI	1/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)
AuxInfo	1/1/N:5,1,2,3,4,6,7,8/F:m/rA:14nCCCCCNNOHHHHHH/rB:d1;s1;s2;s3;d3;s4s6;d4;s1;s2;s5;s5;s5;s7;/rC:;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;0,-.5,0;-1.3001,.247,0;1.9833,.4291,0;2.1654,-.2542,0;1.4821,-.4363,0;0,2.5102,0;
Duplicates	ChEBI195175
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195175.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195175.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195175.sdf