CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194958 (108146)

Formula C₅H₈N₂O

MW 112.13

InChIKey VOTFXESXPPEARL-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

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 0.9

logP 0.0367

PSA 41.46

MR 37.9627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.32457

PM7_Total_Energy_ev -1389.81098

PM7_Electronic_Energy_ev -6147.8721

PM7_Dipole_Debye 4.19053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.45

PM7_LUMO_Energy_ev 0.047

PM7_COSMO_Area_square_ang 145.38

PM7_COSMO_Volue_cubic_ang 137.06

PM7_Electron_Affinity_ev -0.047

PM7_Ionization_Energy_ev 9.45

PM7_Energy_Gap_ev 9.497

PM7_Global_Hardness_ev 4.7485

PM7_Global_Softness_ev 0.21059281878487943

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.187125

PM7_Electrophilicity_ev 2.3274825997683477

OPENEYE_Name 3-methyl-4,5-dihydro-1~{H}-pyridazin-6-one

SMILES C1(=NNC(=O)CC1)C

Canonical_SMILES CC1=NNC(=O)CC1

InChI 1/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8)

AuxInfo 1/1/N:5,3,4,1,2,6,7,8/F:m/rA:16nCCCCCNNOHHHHHHHH/rB:;s1;s2s3;s1;d1;s2s6;d2;s3;s3;s4;s4;s5;s5;s5;s7;/rC:.8674,.4976,0;-.8674,1.5027,0;;-.8674,.4976,0;1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;.321,-.3833,0;-.321,-.3833,0;-1.0375,.0274,0;-1.3599,.584,0;1.9833,.4291,0;1.4821,-.4363,0;2.1654,-.2542,0;0,2.5102,0;

Duplicates ChEBI194958

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194958.sdf

Formula	C₅H₈N₂O
MW	112.13
InChIKey	VOTFXESXPPEARL-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
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	0.9
logP	0.0367
PSA	41.46
MR	37.9627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.32457
PM7_Total_Energy_ev	-1389.81098
PM7_Electronic_Energy_ev	-6147.8721
PM7_Dipole_Debye	4.19053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.45
PM7_LUMO_Energy_ev	0.047
PM7_COSMO_Area_square_ang	145.38
PM7_COSMO_Volue_cubic_ang	137.06
PM7_Electron_Affinity_ev	-0.047
PM7_Ionization_Energy_ev	9.45
PM7_Energy_Gap_ev	9.497
PM7_Global_Hardness_ev	4.7485
PM7_Global_Softness_ev	0.21059281878487943
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.187125
PM7_Electrophilicity_ev	2.3274825997683477
OPENEYE_Name	3-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
SMILES	C1(=NNC(=O)CC1)C
Canonical_SMILES	CC1=NNC(=O)CC1
InChI	1/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8)
AuxInfo	1/1/N:5,3,4,1,2,6,7,8/F:m/rA:16nCCCCCNNOHHHHHHHH/rB:;s1;s2s3;s1;d1;s2s6;d2;s3;s3;s4;s4;s5;s5;s5;s7;/rC:.8674,.4976,0;-.8674,1.5027,0;;-.8674,.4976,0;1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;.321,-.3833,0;-.321,-.3833,0;-1.0375,.0274,0;-1.3599,.584,0;1.9833,.4291,0;1.4821,-.4363,0;2.1654,-.2542,0;0,2.5102,0;
Duplicates	ChEBI194958
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194958.sdf