CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109823 (10583)

Formula C₈H₆O₇

MW 214.13

InChIKey UTGAHNRTEAZJDZ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP -0.1698

PSA 114.04

MR 45.2398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.83477

PM7_Total_Energy_ev -3129.17681

PM7_Electronic_Energy_ev -16041.86157

PM7_Dipole_Debye 5.39704

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 214.23

PM7_COSMO_Volue_cubic_ang 214.8

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.826

PM7_Electronigativity_ev 5.826

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 4.099308695652174

OPENEYE_Name 5-hydroxy-6-methoxycarbonyl-4-oxo-pyran-2-carboxylic acid

SMILES c1c(oc(c(c1=O)O)C(=O)OC)C(=O)O

Canonical_SMILES COC(=O)c1oc(cc(=O)c1O)C(=O)O

InChI 1/C8H6O7/c1-14-8(13)6-5(10)3(9)2-4(15-6)7(11)12/h2,10H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H6O7/c1-14-8(13)6-5(10)3(9)2-4(15-6)7(11)12/h2,10H,1H3,(H,11,12)

AuxInfo 1/1/N:8,1,5,3,2,4,6,7,9,13,10,14,11,15,12/E:(11,12)/F:8,1,5,3,2,4,6,7,9,13,14,10,11,15,12/rA:21nCCCCCCCCOOOOOOOHHHHHH/rB:;d1;d2;s1s2;s3;s4;;d5;d6;d7;s3s4;s2;s6;s7s8;s1;s8;s8;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.735,2.0001,0;1.735,2.0001,0;3.467,1.995,0;0,-1,0;-1.7379,3.0001,0;1.7379,3.0001,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;2.5995,1.4976,0;-1.3001,.2469,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;2.1662,.2456,0;-3.0333,1.7463,0;

Duplicates CHEMBL109823

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109823.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109823.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109823.sdf

Formula	C₈H₆O₇
MW	214.13
InChIKey	UTGAHNRTEAZJDZ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	-0.1698
PSA	114.04
MR	45.2398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.83477
PM7_Total_Energy_ev	-3129.17681
PM7_Electronic_Energy_ev	-16041.86157
PM7_Dipole_Debye	5.39704
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	214.23
PM7_COSMO_Volue_cubic_ang	214.8
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.826
PM7_Electronigativity_ev	5.826
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	4.099308695652174
OPENEYE_Name	5-hydroxy-6-methoxycarbonyl-4-oxo-pyran-2-carboxylic acid
SMILES	c1c(oc(c(c1=O)O)C(=O)OC)C(=O)O
Canonical_SMILES	COC(=O)c1oc(cc(=O)c1O)C(=O)O
InChI	1/C8H6O7/c1-14-8(13)6-5(10)3(9)2-4(15-6)7(11)12/h2,10H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H6O7/c1-14-8(13)6-5(10)3(9)2-4(15-6)7(11)12/h2,10H,1H3,(H,11,12)
AuxInfo	1/1/N:8,1,5,3,2,4,6,7,9,13,10,14,11,15,12/E:(11,12)/F:8,1,5,3,2,4,6,7,9,13,14,10,11,15,12/rA:21nCCCCCCCCOOOOOOOHHHHHH/rB:;d1;d2;s1s2;s3;s4;;d5;d6;d7;s3s4;s2;s6;s7s8;s1;s8;s8;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.735,2.0001,0;1.735,2.0001,0;3.467,1.995,0;0,-1,0;-1.7379,3.0001,0;1.7379,3.0001,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;2.5995,1.4976,0;-1.3001,.2469,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;2.1662,.2456,0;-3.0333,1.7463,0;
Duplicates	CHEMBL109823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109823.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109823.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109823.sdf