CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1921 (423)

Formula C₇H₁₀O₃

MW 142.15

InChIKey OWLXUYGCLDGHJJ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.8303

PSA 54.37

MR 35.6208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.86412

PM7_Total_Energy_ev -1881.64408

PM7_Electronic_Energy_ev -9149.7003

PM7_Dipole_Debye 3.51865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.104

PM7_LUMO_Energy_ev 0.513

PM7_COSMO_Area_square_ang 165.5

PM7_COSMO_Volue_cubic_ang 170.17

PM7_Electron_Affinity_ev -0.513

PM7_Ionization_Energy_ev 10.104

PM7_Energy_Gap_ev 10.617

PM7_Global_Hardness_ev 5.3085

PM7_Global_Softness_ev 0.18837713101629464

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.327125

PM7_Electrophilicity_ev 2.1660375105962135

OPENEYE_Name 4-oxocyclohexanecarboxylic acid

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)/f/h9H

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:5,6,3,4,7,1,2,8,9,10/E:(1,2)(3,4)(9,10)/F:5,6,3,4,7,1,2,8,10,9/E:(1,2)(3,4)/rA:20nCCCCCCCOOOHHHHHHHHHH/rB:;s1;s1;s3;s4;s2s5s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;/rC:;-1.1275,3.3488,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.7873,4.2891,0;-2.112,3.1732,0;-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;-2.4341,3.5556,0;

Duplicates ChEBI1921

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1921.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1921.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1921.sdf

Formula	C₇H₁₀O₃
MW	142.15
InChIKey	OWLXUYGCLDGHJJ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.8303
PSA	54.37
MR	35.6208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.86412
PM7_Total_Energy_ev	-1881.64408
PM7_Electronic_Energy_ev	-9149.7003
PM7_Dipole_Debye	3.51865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.104
PM7_LUMO_Energy_ev	0.513
PM7_COSMO_Area_square_ang	165.5
PM7_COSMO_Volue_cubic_ang	170.17
PM7_Electron_Affinity_ev	-0.513
PM7_Ionization_Energy_ev	10.104
PM7_Energy_Gap_ev	10.617
PM7_Global_Hardness_ev	5.3085
PM7_Global_Softness_ev	0.18837713101629464
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.327125
PM7_Electrophilicity_ev	2.1660375105962135
OPENEYE_Name	4-oxocyclohexanecarboxylic acid
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)/f/h9H
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:5,6,3,4,7,1,2,8,9,10/E:(1,2)(3,4)(9,10)/F:5,6,3,4,7,1,2,8,10,9/E:(1,2)(3,4)/rA:20nCCCCCCCOOOHHHHHHHHHH/rB:;s1;s1;s3;s4;s2s5s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;/rC:;-1.1275,3.3488,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.7873,4.2891,0;-2.112,3.1732,0;-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;-2.4341,3.5556,0;
Duplicates	ChEBI1921
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1921.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1921.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1921.sdf