CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189259 (103509)

Formula C₇H₄O₂

MW 120.11

InChIKey MCYLBKWHWSBJCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 0.4395

PSA 34.14

MR 32.4935

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.17382

PM7_Total_Energy_ev -1502.96062

PM7_Electronic_Energy_ev -6066.13325

PM7_Dipole_Debye 3.72102

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 147.61

PM7_COSMO_Volue_cubic_ang 139.88

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 3.3301594874591056

OPENEYE_Name 6-(oxomethylene)cyclohexa-2,4-dien-1-one

SMILES C(=C1C=CC=CC1=O)=O

Canonical_SMILES O=C=C1C=CC=CC1=O

InChI 1/C7H4O2/c8-5-6-3-1-2-4-7(6)9/h1-4H

InChI_3D 1S/C7H4O2/c8-5-6-3-1-2-4-7(6)9/h1-4H

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,9/rA:13nCCCCCCCOOHHHH/rB:;s2;d2;d3;d1s4;s5s6;d1;d7;s2;s3;s4;s5;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI189259

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189259.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189259.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189259.sdf

Formula	C₇H₄O₂
MW	120.11
InChIKey	MCYLBKWHWSBJCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	0.4395
PSA	34.14
MR	32.4935
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.17382
PM7_Total_Energy_ev	-1502.96062
PM7_Electronic_Energy_ev	-6066.13325
PM7_Dipole_Debye	3.72102
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	147.61
PM7_COSMO_Volue_cubic_ang	139.88
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	3.3301594874591056
OPENEYE_Name	6-(oxomethylene)cyclohexa-2,4-dien-1-one
SMILES	C(=C1C=CC=CC1=O)=O
Canonical_SMILES	O=C=C1C=CC=CC1=O
InChI	1/C7H4O2/c8-5-6-3-1-2-4-7(6)9/h1-4H
InChI_3D	1S/C7H4O2/c8-5-6-3-1-2-4-7(6)9/h1-4H
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,9/rA:13nCCCCCCCOOHHHH/rB:;s2;d2;d3;d1s4;s5s6;d1;d7;s2;s3;s4;s5;/rC:1.735,2.0001,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI189259
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189259.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189259.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189259.sdf