CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18080_s0 (6810)

Formula C₆H₆O₄

MW 142.11

InChIKey HPEKPJGPWNSAAV-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 1

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 -0.75

logP -0.0573

PSA 63.6

MR 31.4248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.64775

PM7_Total_Energy_ev -1998.79801

PM7_Electronic_Energy_ev -8624.62764

PM7_Dipole_Debye 4.99697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.966

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 162.06

PM7_COSMO_Volue_cubic_ang 155.38

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 10.966

PM7_Energy_Gap_ev 10.072

PM7_Global_Hardness_ev 5.036

PM7_Global_Softness_ev 0.19857029388403494

PM7_Chemical_Potential_ev -5.93

PM7_Electronigativity_ev 5.93

PM7_Back_Donation_Energy_ev -1.259

PM7_Electrophilicity_ev 3.49135226370135

OPENEYE_Name 2-[(2~{S})-5-oxo-2~{H}-furan-2-yl]acetic acid

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

Canonical_SMILES OC(=O)C[C@H]1C=CC(=O)O1

InChI 1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/f/h7H

InChI_3D 1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1

AuxInfo 1/1/N:2,1,6,5,4,3,8,10,7,9/E:(7,8)/F:2,1,6,5,4,3,10,8,7,9/rA:16cCCCCCCOOOOHHHHHH/rB:d1;s1;;s2;s4s5;d3;d4;s3s5;s4;s1;s2;s5;s6;s6;s10;/rC:;1.0015,0,0;-.3065,.9518,0;2.6908,3.3319,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;3.6908,3.3308,0;.5008,1.5426,0;2.1918,4.1985,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;2.4422,4.6312,0;

Duplicates ChEBI18080_s0;ChEBI48068;ChEBI48069

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18080_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18080_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18080_s0.sdf

Formula	C₆H₆O₄
MW	142.11
InChIKey	HPEKPJGPWNSAAV-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	1
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	-0.75
logP	-0.0573
PSA	63.6
MR	31.4248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.64775
PM7_Total_Energy_ev	-1998.79801
PM7_Electronic_Energy_ev	-8624.62764
PM7_Dipole_Debye	4.99697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.966
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	162.06
PM7_COSMO_Volue_cubic_ang	155.38
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	10.966
PM7_Energy_Gap_ev	10.072
PM7_Global_Hardness_ev	5.036
PM7_Global_Softness_ev	0.19857029388403494
PM7_Chemical_Potential_ev	-5.93
PM7_Electronigativity_ev	5.93
PM7_Back_Donation_Energy_ev	-1.259
PM7_Electrophilicity_ev	3.49135226370135
OPENEYE_Name	2-[(2~{S})-5-oxo-2~{H}-furan-2-yl]acetic acid
SMILES	C1=CC(OC1=O)CC(=O)O
Canonical_SMILES	OC(=O)C[C@H]1C=CC(=O)O1
InChI	1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/f/h7H
InChI_3D	1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1
AuxInfo	1/1/N:2,1,6,5,4,3,8,10,7,9/E:(7,8)/F:2,1,6,5,4,3,10,8,7,9/rA:16cCCCCCCOOOOHHHHHH/rB:d1;s1;;s2;s4s5;d3;d4;s3s5;s4;s1;s2;s5;s6;s6;s10;/rC:;1.0015,0,0;-.3065,.9518,0;2.6908,3.3319,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;3.6908,3.3308,0;.5008,1.5426,0;2.1918,4.1985,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;2.4422,4.6312,0;
Duplicates	ChEBI18080_s0;ChEBI48068;ChEBI48069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18080_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18080_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18080_s0.sdf