CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183757_t0 (98539)

Formula C₁₃H₁₀N₂O₂

MW 226.23

InChIKey KFODMJZTQLZQBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.9323

PSA 59.92

MR 61.942

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.2941

PM7_Total_Energy_ev -2693.6485

PM7_Electronic_Energy_ev -15936.08761

PM7_Dipole_Debye 0.61416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.504

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 250.49

PM7_COSMO_Volue_cubic_ang 265.53

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 10.504

PM7_Energy_Gap_ev 9.29

PM7_Global_Hardness_ev 4.645

PM7_Global_Softness_ev 0.21528525296017223

PM7_Chemical_Potential_ev -5.859

PM7_Electronigativity_ev 5.859

PM7_Back_Donation_Energy_ev -1.16125

PM7_Electrophilicity_ev 3.695143272335845

OPENEYE_Name 1,3-bis(3-pyridyl)propane-1,3-dione

SMILES c1cc(cnc1)C(=O)CC(=O)c2cccnc2

Canonical_SMILES O=C(c1cccnc1)CC(=O)c1cccnc1

InChI 1/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-6,8-9H,7H2

InChI_3D 1S/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-6,8-9H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,8,9,10,11,12,14,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:27nCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;s9;s10;s11s12;d5s7;d6s8;d11;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8675,.4975,0;6.0666,.4925,0;;5.1991,.99,0;-.8675,1.5027,0;6.0666,-.5127,0;.8675,1.5027,0;4.3316,-.5127,0;.8675,.4975,0;4.3316,.4925,0;1.7328,-.0038,0;3.4663,.9937,0;2.5995,.495,0;0,2.0104,0;5.1991,-1.0204,0;1.7313,-1.0038,0;3.4677,1.9937,0;-1.3001,.2469,0;6.4992,.7431,0;0,-.5,0;5.1991,1.49,0;-1.3012,1.7514,0;6.5003,-.7614,0;1.3012,1.7514,0;3.8979,-.7614,0;2.3502,.9284,0;2.8489,.0616,0;

Duplicates ChEBI183757_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t0.sdf

Formula	C₁₃H₁₀N₂O₂
MW	226.23
InChIKey	KFODMJZTQLZQBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.9323
PSA	59.92
MR	61.942
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.2941
PM7_Total_Energy_ev	-2693.6485
PM7_Electronic_Energy_ev	-15936.08761
PM7_Dipole_Debye	0.61416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.504
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	250.49
PM7_COSMO_Volue_cubic_ang	265.53
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	10.504
PM7_Energy_Gap_ev	9.29
PM7_Global_Hardness_ev	4.645
PM7_Global_Softness_ev	0.21528525296017223
PM7_Chemical_Potential_ev	-5.859
PM7_Electronigativity_ev	5.859
PM7_Back_Donation_Energy_ev	-1.16125
PM7_Electrophilicity_ev	3.695143272335845
OPENEYE_Name	1,3-bis(3-pyridyl)propane-1,3-dione
SMILES	c1cc(cnc1)C(=O)CC(=O)c2cccnc2
Canonical_SMILES	O=C(c1cccnc1)CC(=O)c1cccnc1
InChI	1/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-6,8-9H,7H2
InChI_3D	1S/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-6,8-9H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,8,9,10,11,12,14,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:27nCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;s9;s10;s11s12;d5s7;d6s8;d11;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:-.8675,.4975,0;6.0666,.4925,0;;5.1991,.99,0;-.8675,1.5027,0;6.0666,-.5127,0;.8675,1.5027,0;4.3316,-.5127,0;.8675,.4975,0;4.3316,.4925,0;1.7328,-.0038,0;3.4663,.9937,0;2.5995,.495,0;0,2.0104,0;5.1991,-1.0204,0;1.7313,-1.0038,0;3.4677,1.9937,0;-1.3001,.2469,0;6.4992,.7431,0;0,-.5,0;5.1991,1.49,0;-1.3012,1.7514,0;6.5003,-.7614,0;1.3012,1.7514,0;3.8979,-.7614,0;2.3502,.9284,0;2.8489,.0616,0;
Duplicates	ChEBI183757_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183757_t0.sdf