CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36096 (11735)

Formula C₇H₁₂O₂

MW 128.17

InChIKey NZNMSOFKMUBTKW-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.6513

PSA 37.3

MR 35.4208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.13569

PM7_Total_Energy_ev -1613.46028

PM7_Electronic_Energy_ev -8086.29585

PM7_Dipole_Debye 1.93676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.75

PM7_LUMO_Energy_ev 0.932

PM7_COSMO_Area_square_ang 160.75

PM7_COSMO_Volue_cubic_ang 164.65

PM7_Electron_Affinity_ev -0.932

PM7_Ionization_Energy_ev 10.75

PM7_Energy_Gap_ev 11.682

PM7_Global_Hardness_ev 5.841

PM7_Global_Softness_ev 0.1712035610340695

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -1.46025

PM7_Electrophilicity_ev 2.062855760999829

OPENEYE_Name cyclohexanecarboxylic acid

SMILES C(=O)(C1CCCCC1)O

Canonical_SMILES OC(=O)C1CCCCC1

InChI 1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/f/h8H

InChI_3D 1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9/E:(2,3)(4,5)(8,9)/F:2,3,4,5,6,7,1,9,8/E:(2,3)(4,5)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;/rC:-1.1275,3.3488,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-2.112,3.1732,0;.321,-.3833,0;-.321,-.3833,0;-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 ChEBI36096

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36096.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	NZNMSOFKMUBTKW-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.6513
PSA	37.3
MR	35.4208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.13569
PM7_Total_Energy_ev	-1613.46028
PM7_Electronic_Energy_ev	-8086.29585
PM7_Dipole_Debye	1.93676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.75
PM7_LUMO_Energy_ev	0.932
PM7_COSMO_Area_square_ang	160.75
PM7_COSMO_Volue_cubic_ang	164.65
PM7_Electron_Affinity_ev	-0.932
PM7_Ionization_Energy_ev	10.75
PM7_Energy_Gap_ev	11.682
PM7_Global_Hardness_ev	5.841
PM7_Global_Softness_ev	0.1712035610340695
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-1.46025
PM7_Electrophilicity_ev	2.062855760999829
OPENEYE_Name	cyclohexanecarboxylic acid
SMILES	C(=O)(C1CCCCC1)O
Canonical_SMILES	OC(=O)C1CCCCC1
InChI	1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/f/h8H
InChI_3D	1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9/E:(2,3)(4,5)(8,9)/F:2,3,4,5,6,7,1,9,8/E:(2,3)(4,5)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;/rC:-1.1275,3.3488,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-2.112,3.1732,0;.321,-.3833,0;-.321,-.3833,0;-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	ChEBI36096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36096.sdf