CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31104 (9117)

Formula C₈H₆O₅

MW 182.13

InChIKey IXVSXZQERGYQTA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 0.3651

PSA 94.83

MR 42.4543

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.72583

PM7_Total_Energy_ev -2539.80245

PM7_Electronic_Energy_ev -12113.06761

PM7_Dipole_Debye 2.8526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.715

PM7_LUMO_Energy_ev -1.448

PM7_COSMO_Area_square_ang 193.78

PM7_COSMO_Volue_cubic_ang 193.81

PM7_Electron_Affinity_ev 1.448

PM7_Ionization_Energy_ev 9.715

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -5.5815

PM7_Electronigativity_ev 5.5815

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 3.7683733216402566

OPENEYE_Name 2-(3,5-dihydroxyphenyl)-2-oxo-acetic acid

SMILES c1c(cc(cc1O)O)C(=O)C(=O)O

Canonical_SMILES Oc1cc(O)cc(c1)C(=O)C(=O)O

InChI 1/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/f/h12H

InChI_3D 1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13/E:(1,2)(5,6)(9,10)(12,13)/F:1,2,3,4,5,6,7,8,11,12,9,13,10/E:(1,2)(5,6)(9,10)/rA:19nCCCCCCCCOOOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s7;d7;d8;s5;s6;s8;s1;s2;s3;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-2.5995,.495,0;-.8646,-1.5025,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,-1.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-.433,3.2604,0;-2.5959,-2.005,0;

Duplicates ChEBI31104

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31104.sdf

Formula	C₈H₆O₅
MW	182.13
InChIKey	IXVSXZQERGYQTA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	0.3651
PSA	94.83
MR	42.4543
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.72583
PM7_Total_Energy_ev	-2539.80245
PM7_Electronic_Energy_ev	-12113.06761
PM7_Dipole_Debye	2.8526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.715
PM7_LUMO_Energy_ev	-1.448
PM7_COSMO_Area_square_ang	193.78
PM7_COSMO_Volue_cubic_ang	193.81
PM7_Electron_Affinity_ev	1.448
PM7_Ionization_Energy_ev	9.715
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-5.5815
PM7_Electronigativity_ev	5.5815
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	3.7683733216402566
OPENEYE_Name	2-(3,5-dihydroxyphenyl)-2-oxo-acetic acid
SMILES	c1c(cc(cc1O)O)C(=O)C(=O)O
Canonical_SMILES	Oc1cc(O)cc(c1)C(=O)C(=O)O
InChI	1/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/f/h12H
InChI_3D	1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,13/E:(1,2)(5,6)(9,10)(12,13)/F:1,2,3,4,5,6,7,8,11,12,9,13,10/E:(1,2)(5,6)(9,10)/rA:19nCCCCCCCCOOOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s7;d7;d8;s5;s6;s8;s1;s2;s3;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-2.5995,.495,0;-.8646,-1.5025,0;1.7328,-.0038,0;0,3.0104,0;-2.5966,-1.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-.433,3.2604,0;-2.5959,-2.005,0;
Duplicates	ChEBI31104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31104.sdf