CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16989_s0 (6055)

Formula C₇H₆O₆

MW 186.12

InChIKey QPUXSMUBBURPLF-CLBBIOQLNA-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 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP -0.6025

PSA 100.9

MR 38.0036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.22475

PM7_Total_Energy_ev -2712.4576

PM7_Electronic_Energy_ev -13028.62828

PM7_Dipole_Debye 3.86822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.31

PM7_LUMO_Energy_ev -1.911

PM7_COSMO_Area_square_ang 191.54

PM7_COSMO_Volue_cubic_ang 192.94

PM7_Electron_Affinity_ev 1.911

PM7_Ionization_Energy_ev 11.31

PM7_Energy_Gap_ev 9.399

PM7_Global_Hardness_ev 4.6995

PM7_Global_Softness_ev 0.21278859453133311

PM7_Chemical_Potential_ev -6.6105

PM7_Electronigativity_ev 6.6105

PM7_Back_Donation_Energy_ev -1.174875

PM7_Electrophilicity_ev 4.6492935684647305

OPENEYE_Name (2~{R})-2-(carboxymethyl)-5-oxo-2~{H}-furan-3-carboxylic acid

SMILES C1=C(C(OC1=O)CC(=O)O)C(=O)O

Canonical_SMILES OC(=O)C[C@H]1OC(=O)C=C1C(=O)O

InChI 1/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/f/h8,11H

InChI_3D 1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/t4-/m1/s1

AuxInfo 1/1/N:1,7,2,6,5,3,4,10,13,8,9,12,11/E:(8,9)(11,12)/F:1,7,2,6,5,3,4,13,10,8,12,9,11/rA:19cCCCCCCCOOOOOOHHHHHH/rB:d1;s1;s2;;s2;s5s6;d3;d4;d5;s3s6;s4;s5;s1;s6;s7;s7;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;2.6908,3.3319,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;1.1805,-1.7228,0;3.6908,3.3308,0;.5008,1.5426,0;2.583,-.7064,0;2.1918,4.1985,0;-.2944,-.4041,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;2.8764,-1.1113,0;2.4422,4.6312,0;

Duplicates ChEBI16989_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16989_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16989_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16989_s0.sdf

Formula	C₇H₆O₆
MW	186.12
InChIKey	QPUXSMUBBURPLF-CLBBIOQLNA-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	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	-0.6025
PSA	100.9
MR	38.0036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.22475
PM7_Total_Energy_ev	-2712.4576
PM7_Electronic_Energy_ev	-13028.62828
PM7_Dipole_Debye	3.86822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.31
PM7_LUMO_Energy_ev	-1.911
PM7_COSMO_Area_square_ang	191.54
PM7_COSMO_Volue_cubic_ang	192.94
PM7_Electron_Affinity_ev	1.911
PM7_Ionization_Energy_ev	11.31
PM7_Energy_Gap_ev	9.399
PM7_Global_Hardness_ev	4.6995
PM7_Global_Softness_ev	0.21278859453133311
PM7_Chemical_Potential_ev	-6.6105
PM7_Electronigativity_ev	6.6105
PM7_Back_Donation_Energy_ev	-1.174875
PM7_Electrophilicity_ev	4.6492935684647305
OPENEYE_Name	(2~{R})-2-(carboxymethyl)-5-oxo-2~{H}-furan-3-carboxylic acid
SMILES	C1=C(C(OC1=O)CC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)C[C@H]1OC(=O)C=C1C(=O)O
InChI	1/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/f/h8,11H
InChI_3D	1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/t4-/m1/s1
AuxInfo	1/1/N:1,7,2,6,5,3,4,10,13,8,9,12,11/E:(8,9)(11,12)/F:1,7,2,6,5,3,4,13,10,8,12,9,11/rA:19cCCCCCCCOOOOOOHHHHHH/rB:d1;s1;s2;;s2;s5s6;d3;d4;d5;s3s6;s4;s5;s1;s6;s7;s7;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;2.6908,3.3319,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;1.1805,-1.7228,0;3.6908,3.3308,0;.5008,1.5426,0;2.583,-.7064,0;2.1918,4.1985,0;-.2944,-.4041,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;2.8764,-1.1113,0;2.4422,4.6312,0;
Duplicates	ChEBI16989_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16989_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16989_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16989_s0.sdf