CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15566 (4975)

Formula C₇H₁₂O₄

MW 160.17

InChIKey PTPROPUVXIZJPL-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP -0.4071

PSA 77.76

MR 37.7444

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.22901

PM7_Total_Energy_ev -2204.04872

PM7_Electronic_Energy_ev -11311.31135

PM7_Dipole_Debye 3.14263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.527

PM7_LUMO_Energy_ev 0.671

PM7_COSMO_Area_square_ang 180.61

PM7_COSMO_Volue_cubic_ang 188.31

PM7_Electron_Affinity_ev -0.671

PM7_Ionization_Energy_ev 10.527

PM7_Energy_Gap_ev 11.198

PM7_Global_Hardness_ev 5.599

PM7_Global_Softness_ev 0.1786033220217896

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -1.39975

PM7_Electrophilicity_ev 2.1687072691552065

OPENEYE_Name (1~{S},3~{R},4~{S})-3,4-dihydroxycyclohexanecarboxylic acid

SMILES C(=O)(C1CCC(C(C1)O)O)O

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

InChI 1/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,10,11,8,9/E:(10,11)/F:2,3,4,5,6,7,1,10,11,9,8/rA:23cCCCCCCCOOOOHHHHHHHHHHHH/rB:;s2;;s1s2s4;s3;s4s6;d1;s1;s6;s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s9;s10;s11;/rC:2.5912,.7997,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;-2.5903,1.1954,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;3.4266,1.8254,0;-2.9125,1.5778,0;-.9574,3.8189,0;

Duplicates ChEBI15566

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15566.sdf

Formula	C₇H₁₂O₄
MW	160.17
InChIKey	PTPROPUVXIZJPL-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	-0.4071
PSA	77.76
MR	37.7444
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.22901
PM7_Total_Energy_ev	-2204.04872
PM7_Electronic_Energy_ev	-11311.31135
PM7_Dipole_Debye	3.14263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.527
PM7_LUMO_Energy_ev	0.671
PM7_COSMO_Area_square_ang	180.61
PM7_COSMO_Volue_cubic_ang	188.31
PM7_Electron_Affinity_ev	-0.671
PM7_Ionization_Energy_ev	10.527
PM7_Energy_Gap_ev	11.198
PM7_Global_Hardness_ev	5.599
PM7_Global_Softness_ev	0.1786033220217896
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-1.39975
PM7_Electrophilicity_ev	2.1687072691552065
OPENEYE_Name	(1~{S},3~{R},4~{S})-3,4-dihydroxycyclohexanecarboxylic acid
SMILES	C(=O)(C1CCC(C(C1)O)O)O
Canonical_SMILES	O[C@H]1CC[C@@H](C[C@H]1O)C(=O)O
InChI	1/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,10,11,8,9/E:(10,11)/F:2,3,4,5,6,7,1,10,11,9,8/rA:23cCCCCCCCOOOOHHHHHHHHHHHH/rB:;s2;;s1s2s4;s3;s4s6;d1;s1;s6;s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s9;s10;s11;/rC:2.5912,.7997,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;-2.5903,1.1954,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;3.4266,1.8254,0;-2.9125,1.5778,0;-.9574,3.8189,0;
Duplicates	ChEBI15566
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15566.sdf