CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04347_t0 (4664)

Formula C₇H₈O₅

MW 172.14

InChIKey SLWWJZMPHJJOPH-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP -1.308

PSA 94.83

MR 37.4704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.39035

PM7_Total_Energy_ev -2444.05043

PM7_Electronic_Energy_ev -11939.46496

PM7_Dipole_Debye 4.10101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.417

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 182.76

PM7_COSMO_Volue_cubic_ang 187.04

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 10.417

PM7_Energy_Gap_ev 9.039

PM7_Global_Hardness_ev 4.5195

PM7_Global_Softness_ev 0.22126341409447947

PM7_Chemical_Potential_ev -5.8975

PM7_Electronigativity_ev 5.8975

PM7_Back_Donation_Energy_ev -1.129875

PM7_Electrophilicity_ev 3.847826778404691

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

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

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

InChI 1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1

AuxInfo 1/1/N:1,5,2,3,7,6,4,8,12,11,9,10/E:(11,12)/F:1,5,2,3,7,6,4,8,12,11,10,9/rA:20cCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;s2;s3;s5s6;d3;d4;s4;s6;s7;s1;s5;s5;s6;s7;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,.495,0;-1.7313,-1.0038,0;1.4725,3.1448,0;-1.1275,3.3488,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.164,-1.2544,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates DB04347_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04347_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04347_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04347_t0.sdf

Formula	C₇H₈O₅
MW	172.14
InChIKey	SLWWJZMPHJJOPH-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	-1.308
PSA	94.83
MR	37.4704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.39035
PM7_Total_Energy_ev	-2444.05043
PM7_Electronic_Energy_ev	-11939.46496
PM7_Dipole_Debye	4.10101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.417
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	182.76
PM7_COSMO_Volue_cubic_ang	187.04
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	10.417
PM7_Energy_Gap_ev	9.039
PM7_Global_Hardness_ev	4.5195
PM7_Global_Softness_ev	0.22126341409447947
PM7_Chemical_Potential_ev	-5.8975
PM7_Electronigativity_ev	5.8975
PM7_Back_Donation_Energy_ev	-1.129875
PM7_Electrophilicity_ev	3.847826778404691
OPENEYE_Name	(4~{S},5~{R})-4,5-dihydroxy-3-oxo-cyclohexene-1-carboxylic acid
SMILES	C1=C(CC(C(C1=O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O
InChI	1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
AuxInfo	1/1/N:1,5,2,3,7,6,4,8,12,11,9,10/E:(11,12)/F:1,5,2,3,7,6,4,8,12,11,10,9/rA:20cCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;s2;s3;s5s6;d3;d4;s4;s6;s7;s1;s5;s5;s6;s7;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,.495,0;-1.7313,-1.0038,0;1.4725,3.1448,0;-1.1275,3.3488,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.164,-1.2544,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	DB04347_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04347_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04347_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04347_t0.sdf