CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16817 (5923)

Formula C₇H₁₂O₃

MW 144.17

InChIKey HCFRWBBJISAZNK-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 0

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 -0.07

logP 0.6221

PSA 57.53

MR 36.5826

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.83856

PM7_Total_Energy_ev -1908.72488

PM7_Electronic_Energy_ev -9716.5732

PM7_Dipole_Debye 1.80705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.531

PM7_LUMO_Energy_ev 0.849

PM7_COSMO_Area_square_ang 169.29

PM7_COSMO_Volue_cubic_ang 176.87

PM7_Electron_Affinity_ev -0.849

PM7_Ionization_Energy_ev 10.531

PM7_Energy_Gap_ev 11.38

PM7_Global_Hardness_ev 5.69

PM7_Global_Softness_ev 0.1757469244288225

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -1.4225

PM7_Electrophilicity_ev 2.05933927943761

OPENEYE_Name 4-hydroxycyclohexanecarboxylic acid

SMILES C(=O)(C1CCC(CC1)O)O

Canonical_SMILES O[C@@H]1CC[C@H](CC1)C(=O)O

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

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

AuxInfo 1/1/N:2,3,4,5,6,7,1,10,8,9/E:(1,2)(3,4)(9,10)/F:2,3,4,5,6,7,1,10,9,8/E:(1,2)(3,4)/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;d1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s10;/rC:1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.7807,-2.281,0;2.1086,-1.169,0;-1.1275,3.3488,0;-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;-.321,-.3833,0;.3221,2.3928,0;2.4296,-1.5523,0;-.9574,3.8189,0;

Duplicates ChEBI16817;ChEBI89341

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16817.sdf

Formula	C₇H₁₂O₃
MW	144.17
InChIKey	HCFRWBBJISAZNK-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	0
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	-0.07
logP	0.6221
PSA	57.53
MR	36.5826
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.83856
PM7_Total_Energy_ev	-1908.72488
PM7_Electronic_Energy_ev	-9716.5732
PM7_Dipole_Debye	1.80705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.531
PM7_LUMO_Energy_ev	0.849
PM7_COSMO_Area_square_ang	169.29
PM7_COSMO_Volue_cubic_ang	176.87
PM7_Electron_Affinity_ev	-0.849
PM7_Ionization_Energy_ev	10.531
PM7_Energy_Gap_ev	11.38
PM7_Global_Hardness_ev	5.69
PM7_Global_Softness_ev	0.1757469244288225
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-1.4225
PM7_Electrophilicity_ev	2.05933927943761
OPENEYE_Name	4-hydroxycyclohexanecarboxylic acid
SMILES	C(=O)(C1CCC(CC1)O)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)C(=O)O
InChI	1/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-
AuxInfo	1/1/N:2,3,4,5,6,7,1,10,8,9/E:(1,2)(3,4)(9,10)/F:2,3,4,5,6,7,1,10,9,8/E:(1,2)(3,4)/rA:22nCCCCCCCOOOHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4s5;d1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s10;/rC:1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.7807,-2.281,0;2.1086,-1.169,0;-1.1275,3.3488,0;-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;-.321,-.3833,0;.3221,2.3928,0;2.4296,-1.5523,0;-.9574,3.8189,0;
Duplicates	ChEBI16817;ChEBI89341
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16817.sdf