CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17766_t1 (6613)

Formula C₆H₇O₂

MW 111.12

InChIKey FXYSLMWUJOJBBA-HMGSYBRLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

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 0.71

logP 1.1813

PSA 37.3

MR 30.1398

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.84327

PM7_Total_Energy_ev -1424.04613

PM7_Electronic_Energy_ev -5944.04243

PM7_Dipole_Debye 6.76394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.917

PM7_LUMO_Energy_ev 5.478

PM7_COSMO_Area_square_ang 141.27

PM7_COSMO_Volue_cubic_ang 134.11

PM7_Electron_Affinity_ev -5.478

PM7_Ionization_Energy_ev 3.917

PM7_Energy_Gap_ev 9.395

PM7_Global_Hardness_ev 4.6975

PM7_Global_Softness_ev 0.21287919105907396

PM7_Chemical_Potential_ev 0.7805

PM7_Electronigativity_ev -0.7805

PM7_Back_Donation_Energy_ev -1.174375

PM7_Electrophilicity_ev 0.06484089941458222

OPENEYE_Name 3-oxocyclohexen-1-olate

SMILES C1(=O)C=C(CCC1)[O-]

Canonical_SMILES OC1=CC(=O)CCC1

InChI 1/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2/p-1/fC6H7O2/h7h/q-1

InChI_3D 1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2

AuxInfo 1/1/N:6,5,4,3,2,1,8,7/F:m/rA:15nCCCCCCOO-HHHHHHH/rB:;s1d2;s1;s2;s4s5;d1;s2;s3;s4;s4;s5;s5;s6;s6;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI17766_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t1.sdf

Formula	C₆H₇O₂
MW	111.12
InChIKey	FXYSLMWUJOJBBA-HMGSYBRLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
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	0.71
logP	1.1813
PSA	37.3
MR	30.1398
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.84327
PM7_Total_Energy_ev	-1424.04613
PM7_Electronic_Energy_ev	-5944.04243
PM7_Dipole_Debye	6.76394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.917
PM7_LUMO_Energy_ev	5.478
PM7_COSMO_Area_square_ang	141.27
PM7_COSMO_Volue_cubic_ang	134.11
PM7_Electron_Affinity_ev	-5.478
PM7_Ionization_Energy_ev	3.917
PM7_Energy_Gap_ev	9.395
PM7_Global_Hardness_ev	4.6975
PM7_Global_Softness_ev	0.21287919105907396
PM7_Chemical_Potential_ev	0.7805
PM7_Electronigativity_ev	-0.7805
PM7_Back_Donation_Energy_ev	-1.174375
PM7_Electrophilicity_ev	0.06484089941458222
OPENEYE_Name	3-oxocyclohexen-1-olate
SMILES	C1(=O)C=C(CCC1)[O-]
Canonical_SMILES	OC1=CC(=O)CCC1
InChI	1/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2/p-1/fC6H7O2/h7h/q-1
InChI_3D	1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2
AuxInfo	1/1/N:6,5,4,3,2,1,8,7/F:m/rA:15nCCCCCCOO-HHHHHHH/rB:;s1d2;s1;s2;s4s5;d1;s2;s3;s4;s4;s5;s5;s6;s6;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI17766_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17766_t1.sdf