CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194939 (108127)

Formula C₁₁H₁₀N₂O

MW 186.21

InChIKey JDTHKPBNSQFPMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

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 1.64

logP 1.4473

PSA 34.89

MR 55.195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.41908

PM7_Total_Energy_ev -2152.45445

PM7_Electronic_Energy_ev -12165.99538

PM7_Dipole_Debye 3.32246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 219.68

PM7_COSMO_Volue_cubic_ang 225.6

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.9818702290076335

OPENEYE_Name 2-methyl-6-phenyl-pyridazin-3-one

SMILES c1ccc(cc1)c2ccc(=O)n(n2)C

Canonical_SMILES Cn1nc(ccc1=O)c1ccccc1

InChI 1/C11H10N2O/c1-13-11(14)8-7-10(12-13)9-5-3-2-4-6-9/h2-8H,1H3

InChI_3D 1S/C11H10N2O/c1-13-11(14)8-7-10(12-13)9-5-3-2-4-6-9/h2-8H,1H3

AuxInfo 1/0/N:11,1,2,3,4,5,7,8,6,9,10,12,13,14/E:(3,4)(5,6)/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6s7;s8;;d9;s10s11s12;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s11;/rC:3.4724,-1.0112,0;2.6071,-1.5125,0;3.4767,-.0112,0;1.7373,-1.0087,0;2.6069,.4926,0;1.7327,-.0036,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,3.0102,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.9051,-1.2618,0;2.6071,-2.0125,0;3.9104,.2376,0;1.3047,-1.2594,0;2.609,.9926,0;0,-.5,0;-1.3001,.247,0;.5,3.0102,0;-.5,3.0102,0;0,3.5102,0;

Duplicates ChEBI194939

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194939.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194939.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194939.sdf

Formula	C₁₁H₁₀N₂O
MW	186.21
InChIKey	JDTHKPBNSQFPMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
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	1.64
logP	1.4473
PSA	34.89
MR	55.195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.41908
PM7_Total_Energy_ev	-2152.45445
PM7_Electronic_Energy_ev	-12165.99538
PM7_Dipole_Debye	3.32246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	219.68
PM7_COSMO_Volue_cubic_ang	225.6
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.9818702290076335
OPENEYE_Name	2-methyl-6-phenyl-pyridazin-3-one
SMILES	c1ccc(cc1)c2ccc(=O)n(n2)C
Canonical_SMILES	Cn1nc(ccc1=O)c1ccccc1
InChI	1/C11H10N2O/c1-13-11(14)8-7-10(12-13)9-5-3-2-4-6-9/h2-8H,1H3
InChI_3D	1S/C11H10N2O/c1-13-11(14)8-7-10(12-13)9-5-3-2-4-6-9/h2-8H,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,7,8,6,9,10,12,13,14/E:(3,4)(5,6)/rA:24nCCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6s7;s8;;d9;s10s11s12;d10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s11;/rC:3.4724,-1.0112,0;2.6071,-1.5125,0;3.4767,-.0112,0;1.7373,-1.0087,0;2.6069,.4926,0;1.7327,-.0036,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,3.0102,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.9051,-1.2618,0;2.6071,-2.0125,0;3.9104,.2376,0;1.3047,-1.2594,0;2.609,.9926,0;0,-.5,0;-1.3001,.247,0;.5,3.0102,0;-.5,3.0102,0;0,3.5102,0;
Duplicates	ChEBI194939
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194939.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194939.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194939.sdf