CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16119 (5404)

Formula C₇H₁₀O₅

MW 174.15

InChIKey JXOHGGNKMLTUBP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.67

logP -1.5162

PSA 97.99

MR 38.4322

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.50773

PM7_Total_Energy_ev -2471.41197

PM7_Electronic_Energy_ev -12575.36729

PM7_Dipole_Debye 1.64876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 185.24

PM7_COSMO_Volue_cubic_ang 191.7

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 9.959

PM7_Global_Hardness_ev 4.9795

PM7_Global_Softness_ev 0.2008233758409479

PM7_Chemical_Potential_ev -5.5325

PM7_Electronigativity_ev 5.5325

PM7_Back_Donation_Energy_ev -1.244875

PM7_Electrophilicity_ev 3.0734567978712724

OPENEYE_Name (3~{R},4~{S},5~{R})-3,4,5-trihydroxycyclohexene-1-carboxylic acid

SMILES C1=C(CC(C(C1O)O)O)C(=O)O

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

InChI 1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

AuxInfo 1/1/N:1,4,2,5,6,7,3,10,11,12,8,9/E:(11,12)/F:1,4,2,5,6,7,3,10,11,12,9,8/rA:22cCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s2;s2;s1;s4;s5s6;d3;s3;s5;s6;s7;s1;s4;s4;s5;s6;s7;s9;s10;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.866,-2,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI16119;ChEBI132329_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16119.sdf

Formula	C₇H₁₀O₅
MW	174.15
InChIKey	JXOHGGNKMLTUBP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.67
logP	-1.5162
PSA	97.99
MR	38.4322
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.50773
PM7_Total_Energy_ev	-2471.41197
PM7_Electronic_Energy_ev	-12575.36729
PM7_Dipole_Debye	1.64876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	185.24
PM7_COSMO_Volue_cubic_ang	191.7
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	9.959
PM7_Global_Hardness_ev	4.9795
PM7_Global_Softness_ev	0.2008233758409479
PM7_Chemical_Potential_ev	-5.5325
PM7_Electronigativity_ev	5.5325
PM7_Back_Donation_Energy_ev	-1.244875
PM7_Electrophilicity_ev	3.0734567978712724
OPENEYE_Name	(3~{R},4~{S},5~{R})-3,4,5-trihydroxycyclohexene-1-carboxylic acid
SMILES	C1=C(CC(C(C1O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O
InChI	1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
AuxInfo	1/1/N:1,4,2,5,6,7,3,10,11,12,8,9/E:(11,12)/F:1,4,2,5,6,7,3,10,11,12,9,8/rA:22cCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s2;s2;s1;s4;s5s6;d3;s3;s5;s6;s7;s1;s4;s4;s5;s6;s7;s9;s10;s11;s12;/rC:-.8675,.4975,0;;0,-1,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.866,-2,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI16119;ChEBI132329_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16119.sdf