CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194961 (108149)

Formula C₁₃H₁₄N₂O

MW 214.27

InChIKey CQCUMPFQORSELD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

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 2.07

logP 1.9084

PSA 34.89

MR 64.178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.98114

PM7_Total_Energy_ev -2452.66615

PM7_Electronic_Energy_ev -15494.4747

PM7_Dipole_Debye 3.40347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 253.56

PM7_COSMO_Volue_cubic_ang 269.37

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.8006722338204595

OPENEYE_Name 6-methyl-2-(p-tolylmethyl)pyridazin-3-one

SMILES c1cc(ccc1C)Cn2c(=O)ccc(n2)C

Canonical_SMILES Cc1ccc(cc1)Cn1nc(C)ccc1=O

InChI 1/C13H14N2O/c1-10-3-6-12(7-4-10)9-15-13(16)8-5-11(2)14-15/h3-8H,9H2,1-2H3

InChI_3D 1S/C13H14N2O/c1-10-3-6-12(7-4-10)9-15-13(16)8-5-11(2)14-15/h3-8H,9H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,7,3,4,8,13,5,9,6,10,14,15,16/E:(3,4)(6,7)/rA:30nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;s9;s6;d9;s10s13s14;d10;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:.8675,5.5231,0;-.8675,5.5231,0;.8675,4.5179,0;-.8675,4.5179,0;0,6.0206,0;0,4.0102,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,7.0206,0;1.7327,-.0036,0;0,3.0102,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;1.3002,5.7737,0;-1.3001,5.7737,0;1.3012,4.2692,0;-1.3012,4.2692,0;0,-.5,0;-1.3001,.247,0;-.5,7.0206,0;.5,7.0206,0;0,7.5206,0;1.9833,.4291,0;2.1654,-.2542,0;1.4821,-.4363,0;.5,3.0102,0;-.5,3.0102,0;

Duplicates ChEBI194961

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194961.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194961.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194961.sdf

Formula	C₁₃H₁₄N₂O
MW	214.27
InChIKey	CQCUMPFQORSELD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
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	2.07
logP	1.9084
PSA	34.89
MR	64.178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.98114
PM7_Total_Energy_ev	-2452.66615
PM7_Electronic_Energy_ev	-15494.4747
PM7_Dipole_Debye	3.40347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	253.56
PM7_COSMO_Volue_cubic_ang	269.37
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.8006722338204595
OPENEYE_Name	6-methyl-2-(p-tolylmethyl)pyridazin-3-one
SMILES	c1cc(ccc1C)Cn2c(=O)ccc(n2)C
Canonical_SMILES	Cc1ccc(cc1)Cn1nc(C)ccc1=O
InChI	1/C13H14N2O/c1-10-3-6-12(7-4-10)9-15-13(16)8-5-11(2)14-15/h3-8H,9H2,1-2H3
InChI_3D	1S/C13H14N2O/c1-10-3-6-12(7-4-10)9-15-13(16)8-5-11(2)14-15/h3-8H,9H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,7,3,4,8,13,5,9,6,10,14,15,16/E:(3,4)(6,7)/rA:30nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;s5;s9;s6;d9;s10s13s14;d10;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;/rC:.8675,5.5231,0;-.8675,5.5231,0;.8675,4.5179,0;-.8675,4.5179,0;0,6.0206,0;0,4.0102,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;0,7.0206,0;1.7327,-.0036,0;0,3.0102,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;1.3002,5.7737,0;-1.3001,5.7737,0;1.3012,4.2692,0;-1.3012,4.2692,0;0,-.5,0;-1.3001,.247,0;-.5,7.0206,0;.5,7.0206,0;0,7.5206,0;1.9833,.4291,0;2.1654,-.2542,0;1.4821,-.4363,0;.5,3.0102,0;-.5,3.0102,0;
Duplicates	ChEBI194961
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194961.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194961.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194961.sdf