CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37377_s0 (12057)

Formula C₇H₁₂O₃

MW 144.17

InChIKey SNKAANHOVFZAMR-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.6221

PSA 57.53

MR 36.5826

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.57742

PM7_Total_Energy_ev -1908.66529

PM7_Electronic_Energy_ev -9780.08008

PM7_Dipole_Debye 2.90583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.508

PM7_LUMO_Energy_ev 1.017

PM7_COSMO_Area_square_ang 169.35

PM7_COSMO_Volue_cubic_ang 175.71

PM7_Electron_Affinity_ev -1.017

PM7_Ionization_Energy_ev 10.508

PM7_Energy_Gap_ev 11.525

PM7_Global_Hardness_ev 5.7625

PM7_Global_Softness_ev 0.1735357917570499

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.440625

PM7_Electrophilicity_ev 1.9539930802603036

OPENEYE_Name (1~{S},2~{R})-2-hydroxycyclohexanecarboxylic acid

SMILES C(=O)(C1CCCCC1O)O

Canonical_SMILES O[C@@H]1CCCC[C@@H]1C(=O)O

InChI 1/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/f/h9H

InChI_3D 1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,10,8,9/E:(9,10)/F:2,3,4,5,6,7,1,10,9,8/rA:22cCCCCCCCOOOHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;d1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s10;/rC:1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;-1.1275,3.3488,0;.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;1.3597,1.4149,0;.3221,2.3928,0;1.0056,4.3825,0;-.9574,3.8189,0;

Duplicates ChEBI37377_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37377_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37377_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37377_s0.sdf

Formula	C₇H₁₂O₃
MW	144.17
InChIKey	SNKAANHOVFZAMR-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.6221
PSA	57.53
MR	36.5826
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.57742
PM7_Total_Energy_ev	-1908.66529
PM7_Electronic_Energy_ev	-9780.08008
PM7_Dipole_Debye	2.90583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.508
PM7_LUMO_Energy_ev	1.017
PM7_COSMO_Area_square_ang	169.35
PM7_COSMO_Volue_cubic_ang	175.71
PM7_Electron_Affinity_ev	-1.017
PM7_Ionization_Energy_ev	10.508
PM7_Energy_Gap_ev	11.525
PM7_Global_Hardness_ev	5.7625
PM7_Global_Softness_ev	0.1735357917570499
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.440625
PM7_Electrophilicity_ev	1.9539930802603036
OPENEYE_Name	(1~{S},2~{R})-2-hydroxycyclohexanecarboxylic acid
SMILES	C(=O)(C1CCCCC1O)O
Canonical_SMILES	O[C@@H]1CCCC[C@@H]1C(=O)O
InChI	1/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,10,8,9/E:(9,10)/F:2,3,4,5,6,7,1,10,9,8/rA:22cCCCCCCCOOOHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;d1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s10;/rC:1.4725,3.1448,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;-1.1275,3.3488,0;.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;1.3597,1.4149,0;.3221,2.3928,0;1.0056,4.3825,0;-.9574,3.8189,0;
Duplicates	ChEBI37377_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37377_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37377_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37377_s0.sdf