CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18267_t0 (6922)

Formula C₆H₆O₄

MW 142.11

InChIKey ZPEHSARSWGDCEX-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 0.2919

PSA 63.6

MR 31.4248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.47942

PM7_Total_Energy_ev -1998.96355

PM7_Electronic_Energy_ev -8589.00798

PM7_Dipole_Debye 4.46229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 162.82

PM7_COSMO_Volue_cubic_ang 156.38

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 10.168

PM7_Global_Hardness_ev 5.084

PM7_Global_Softness_ev 0.1966955153422502

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -1.271

PM7_Electrophilicity_ev 2.6562558025177028

OPENEYE_Name 2-(2-oxo-3~{H}-furan-5-yl)acetic acid

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

Canonical_SMILES OC(=O)CC1=CCC(=O)O1

InChI 1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/f/h7H

InChI_3D 1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)

AuxInfo 1/1/N:1,5,6,2,4,3,8,10,7,9/E:(7,8)/F:1,5,6,2,4,3,10,8,7,9/rA:16nCCCCCCOOOOHHHHHH/rB:d1;;;s1s3;s2s4;d3;d4;s2s3;s4;s1;s5;s5;s6;s6;s10;/rC:;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.4172,2.5471,0;.5008,1.5426,0;-2.9517,.8996,0;-.2944,-.4041,0;1.4904,-.1047,0;.9488,-.4972,0;-1.412,.7848,0;-1.1034,1.736,0;-3.4273,1.0539,0;

Duplicates ChEBI18267_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t0.sdf

Formula	C₆H₆O₄
MW	142.11
InChIKey	ZPEHSARSWGDCEX-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	0.2919
PSA	63.6
MR	31.4248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.47942
PM7_Total_Energy_ev	-1998.96355
PM7_Electronic_Energy_ev	-8589.00798
PM7_Dipole_Debye	4.46229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	162.82
PM7_COSMO_Volue_cubic_ang	156.38
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	10.168
PM7_Global_Hardness_ev	5.084
PM7_Global_Softness_ev	0.1966955153422502
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-1.271
PM7_Electrophilicity_ev	2.6562558025177028
OPENEYE_Name	2-(2-oxo-3~{H}-furan-5-yl)acetic acid
SMILES	C1=C(OC(=O)C1)CC(=O)O
Canonical_SMILES	OC(=O)CC1=CCC(=O)O1
InChI	1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/f/h7H
InChI_3D	1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)
AuxInfo	1/1/N:1,5,6,2,4,3,8,10,7,9/E:(7,8)/F:1,5,6,2,4,3,10,8,7,9/rA:16nCCCCCCOOOOHHHHHH/rB:d1;;;s1s3;s2s4;d3;d4;s2s3;s4;s1;s5;s5;s6;s6;s10;/rC:;-.3065,.9518,0;1.3133,.9518,0;-2.2089,1.5691,0;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.4172,2.5471,0;.5008,1.5426,0;-2.9517,.8996,0;-.2944,-.4041,0;1.4904,-.1047,0;.9488,-.4972,0;-1.412,.7848,0;-1.1034,1.736,0;-3.4273,1.0539,0;
Duplicates	ChEBI18267_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18267_t0.sdf