CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194763 (107946)

Formula C₆H₁₀N₂O

MW 126.16

InChIKey UVUMWFKDIBAAGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP -0.012

PSA 32.67

MR 42.864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.87289

PM7_Total_Energy_ev -1539.48018

PM7_Electronic_Energy_ev -7490.72294

PM7_Dipole_Debye 3.58146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev 0.2

PM7_COSMO_Area_square_ang 163.23

PM7_COSMO_Volue_cubic_ang 158.18

PM7_Electron_Affinity_ev -0.2

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 9.197

PM7_Global_Hardness_ev 4.5985

PM7_Global_Softness_ev 0.21746221593998044

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.149625

PM7_Electrophilicity_ev 2.1035992443187994

OPENEYE_Name 2,6-dimethyl-4,5-dihydropyridazin-3-one

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

Canonical_SMILES CC1=NN(C(=O)CC1)C

InChI 1/C6H10N2O/c1-5-3-4-6(9)8(2)7-5/h3-4H2,1-2H3

InChI_3D 1S/C6H10N2O/c1-5-3-4-6(9)8(2)7-5/h3-4H2,1-2H3

AuxInfo 1/0/N:5,6,3,4,1,2,7,8,9/rA:19nCCCCCCNNOHHHHHHHHHH/rB:;s1;s2s3;s1;;d1;s2s6s7;d2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:.8674,.4976,0;-.8674,1.5027,0;;-.8674,.4976,0;1.7327,-.0036,0;0,3.0102,0;.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;-.5,3.0102,0;.5,3.0102,0;0,3.5102,0;

Duplicates ChEBI194763

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194763.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194763.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194763.sdf

Formula	C₆H₁₀N₂O
MW	126.16
InChIKey	UVUMWFKDIBAAGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	-0.012
PSA	32.67
MR	42.864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.87289
PM7_Total_Energy_ev	-1539.48018
PM7_Electronic_Energy_ev	-7490.72294
PM7_Dipole_Debye	3.58146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	0.2
PM7_COSMO_Area_square_ang	163.23
PM7_COSMO_Volue_cubic_ang	158.18
PM7_Electron_Affinity_ev	-0.2
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	9.197
PM7_Global_Hardness_ev	4.5985
PM7_Global_Softness_ev	0.21746221593998044
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.149625
PM7_Electrophilicity_ev	2.1035992443187994
OPENEYE_Name	2,6-dimethyl-4,5-dihydropyridazin-3-one
SMILES	C1(=NN(C(=O)CC1)C)C
Canonical_SMILES	CC1=NN(C(=O)CC1)C
InChI	1/C6H10N2O/c1-5-3-4-6(9)8(2)7-5/h3-4H2,1-2H3
InChI_3D	1S/C6H10N2O/c1-5-3-4-6(9)8(2)7-5/h3-4H2,1-2H3
AuxInfo	1/0/N:5,6,3,4,1,2,7,8,9/rA:19nCCCCCCNNOHHHHHHHHHH/rB:;s1;s2s3;s1;;d1;s2s6s7;d2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:.8674,.4976,0;-.8674,1.5027,0;;-.8674,.4976,0;1.7327,-.0036,0;0,3.0102,0;.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;-.5,3.0102,0;.5,3.0102,0;0,3.5102,0;
Duplicates	ChEBI194763
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194763.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194763.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194763.sdf