CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37277 (12041)

Formula C₈H₁₄O₂

MW 142.2

InChIKey LJOODBDWMQKMFB-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

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 1.62

logP 2.0414

PSA 37.3

MR 40.2278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.63529

PM7_Total_Energy_ev -1763.48315

PM7_Electronic_Energy_ev -9248.13914

PM7_Dipole_Debye 1.82361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.901

PM7_LUMO_Energy_ev 0.852

PM7_COSMO_Area_square_ang 182.44

PM7_COSMO_Volue_cubic_ang 188.41

PM7_Electron_Affinity_ev -0.852

PM7_Ionization_Energy_ev 10.901

PM7_Energy_Gap_ev 11.753

PM7_Global_Hardness_ev 5.8765

PM7_Global_Softness_ev 0.17016931847187952

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -1.469125

PM7_Electrophilicity_ev 2.1480132944780057

OPENEYE_Name 2-cyclohexylacetic acid

SMILES C(=O)(CC1CCCCC1)O

Canonical_SMILES OC(=O)CC1CCCCC1

InChI 1/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)

AuxInfo 1/1/N:2,3,4,5,6,8,7,1,9,10/E:(2,3)(4,5)(9,10)/F:2,3,4,5,6,8,7,1,10,9/E:(2,3)(4,5)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;/rC:-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-1.4316,5.0539,0;-2.7563,3.938,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0784,4.3203,0;

Duplicates ChEBI37277

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37277.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	LJOODBDWMQKMFB-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
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	1.62
logP	2.0414
PSA	37.3
MR	40.2278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.63529
PM7_Total_Energy_ev	-1763.48315
PM7_Electronic_Energy_ev	-9248.13914
PM7_Dipole_Debye	1.82361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.901
PM7_LUMO_Energy_ev	0.852
PM7_COSMO_Area_square_ang	182.44
PM7_COSMO_Volue_cubic_ang	188.41
PM7_Electron_Affinity_ev	-0.852
PM7_Ionization_Energy_ev	10.901
PM7_Energy_Gap_ev	11.753
PM7_Global_Hardness_ev	5.8765
PM7_Global_Softness_ev	0.17016931847187952
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-1.469125
PM7_Electrophilicity_ev	2.1480132944780057
OPENEYE_Name	2-cyclohexylacetic acid
SMILES	C(=O)(CC1CCCCC1)O
Canonical_SMILES	OC(=O)CC1CCCCC1
InChI	1/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
AuxInfo	1/1/N:2,3,4,5,6,8,7,1,9,10/E:(2,3)(4,5)(9,10)/F:2,3,4,5,6,8,7,1,10,9/E:(2,3)(4,5)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;/rC:-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-1.4316,5.0539,0;-2.7563,3.938,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0784,4.3203,0;
Duplicates	ChEBI37277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37277.sdf