CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15777 (5169)

Formula C₇H₉O₃

MW 141.15

InChIKey OWLXUYGCLDGHJJ-PSGOEXRQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 0.8303

PSA 54.37

MR 35.6208

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.57717

PM7_Total_Energy_ev -1869.78744

PM7_Electronic_Energy_ev -8754.74941

PM7_Dipole_Debye 9.42188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.649

PM7_LUMO_Energy_ev 3.643

PM7_COSMO_Area_square_ang 166.51

PM7_COSMO_Volue_cubic_ang 168.04

PM7_Electron_Affinity_ev -3.643

PM7_Ionization_Energy_ev 4.649

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -0.503

PM7_Electronigativity_ev 0.503

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 0.03051242161119151

OPENEYE_Name 4-oxocyclohexanecarboxylate

SMILES C1(=O)CCC(CC1)C(=O)[O-]

Canonical_SMILES O=C1CCC(CC1)C(=O)O

InChI 1/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1/fC7H9O3/q-1

InChI_3D 1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)

AuxInfo 1/1/N:5,6,3,4,7,1,2,9,8,10/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:19nCCCCCCCO-OOHHHHHHHHH/rB:;s1;s1;s3;s4;s2s5s6;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-1.1275,3.3488,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.112,3.1732,0;0,-1,0;-.7873,4.2891,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;

Duplicates ChEBI15777

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15777.sdf

Formula	C₇H₉O₃
MW	141.15
InChIKey	OWLXUYGCLDGHJJ-PSGOEXRQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	0.8303
PSA	54.37
MR	35.6208
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.57717
PM7_Total_Energy_ev	-1869.78744
PM7_Electronic_Energy_ev	-8754.74941
PM7_Dipole_Debye	9.42188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.649
PM7_LUMO_Energy_ev	3.643
PM7_COSMO_Area_square_ang	166.51
PM7_COSMO_Volue_cubic_ang	168.04
PM7_Electron_Affinity_ev	-3.643
PM7_Ionization_Energy_ev	4.649
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-0.503
PM7_Electronigativity_ev	0.503
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	0.03051242161119151
OPENEYE_Name	4-oxocyclohexanecarboxylate
SMILES	C1(=O)CCC(CC1)C(=O)[O-]
Canonical_SMILES	O=C1CCC(CC1)C(=O)O
InChI	1/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1/fC7H9O3/q-1
InChI_3D	1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
AuxInfo	1/1/N:5,6,3,4,7,1,2,9,8,10/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:19nCCCCCCCO-OOHHHHHHHHH/rB:;s1;s1;s3;s4;s2s5s6;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;/rC:;-1.1275,3.3488,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.112,3.1732,0;0,-1,0;-.7873,4.2891,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;
Duplicates	ChEBI15777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15777.sdf