CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194941 (108129)

Formula C₁₁H₁₂N₂O

MW 188.23

InChIKey KQVXOJQOQRTUDA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

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 2.75

logP 1.6899

PSA 32.67

MR 63.102

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.72509

PM7_Total_Energy_ev -2180.04243

PM7_Electronic_Energy_ev -12926.91791

PM7_Dipole_Debye 4.21628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev 0.057

PM7_COSMO_Area_square_ang 221.09

PM7_COSMO_Volue_cubic_ang 229.98

PM7_Electron_Affinity_ev -0.057

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 2.1173736200551976

OPENEYE_Name 6-methyl-2-phenyl-4,5-dihydropyridazin-3-one

SMILES c1ccc(cc1)N2C(=O)CCC(=N2)C

Canonical_SMILES O=C1CCC(=NN1c1ccccc1)C

InChI 1/C11H12N2O/c1-9-7-8-11(14)13(12-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChI_3D 1S/C11H12N2O/c1-9-7-8-11(14)13(12-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

AuxInfo 1/0/N:11,1,2,3,4,5,9,10,7,6,8,12,13,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8s9;s7;d7;s6s8s12;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s11;/rC:0,5.0206,0;.8675,4.5231,0;-.8675,4.5231,0;.8675,3.5179,0;-.8675,3.5179,0;0,3.0102,0;.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;0,5.5206,0;1.3001,4.7737,0;-1.3001,4.7737,0;1.3012,3.2692,0;-1.3012,3.2692,0;.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;

Duplicates ChEBI194941

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194941.sdf

Formula	C₁₁H₁₂N₂O
MW	188.23
InChIKey	KQVXOJQOQRTUDA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
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	2.75
logP	1.6899
PSA	32.67
MR	63.102
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.72509
PM7_Total_Energy_ev	-2180.04243
PM7_Electronic_Energy_ev	-12926.91791
PM7_Dipole_Debye	4.21628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	0.057
PM7_COSMO_Area_square_ang	221.09
PM7_COSMO_Volue_cubic_ang	229.98
PM7_Electron_Affinity_ev	-0.057
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	2.1173736200551976
OPENEYE_Name	6-methyl-2-phenyl-4,5-dihydropyridazin-3-one
SMILES	c1ccc(cc1)N2C(=O)CCC(=N2)C
Canonical_SMILES	O=C1CCC(=NN1c1ccccc1)C
InChI	1/C11H12N2O/c1-9-7-8-11(14)13(12-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI_3D	1S/C11H12N2O/c1-9-7-8-11(14)13(12-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,9,10,7,6,8,12,13,14/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8s9;s7;d7;s6s8s12;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s11;/rC:0,5.0206,0;.8675,4.5231,0;-.8675,4.5231,0;.8675,3.5179,0;-.8675,3.5179,0;0,3.0102,0;.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;0,5.5206,0;1.3001,4.7737,0;-1.3001,4.7737,0;1.3012,3.2692,0;-1.3012,3.2692,0;.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;
Duplicates	ChEBI194941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194941.sdf