CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16754_s0 (5872)

Formula C₇H₈O₄

MW 156.14

InChIKey GXEVIPDDAUJTCF-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

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 -0.69

logP 0.3328

PSA 63.6

MR 36.2318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.06042

PM7_Total_Energy_ev -2149.02255

PM7_Electronic_Energy_ev -10087.69706

PM7_Dipole_Debye 5.75047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.808

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 180

PM7_COSMO_Volue_cubic_ang 177.73

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 10.808

PM7_Energy_Gap_ev 10.104

PM7_Global_Hardness_ev 5.052

PM7_Global_Softness_ev 0.19794140934283452

PM7_Chemical_Potential_ev -5.756

PM7_Electronigativity_ev 5.756

PM7_Back_Donation_Energy_ev -1.263

PM7_Electrophilicity_ev 3.2790514647664293

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

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

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

InChI 1/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:6,1,7,2,5,4,3,9,11,8,10/E:(8,9)/F:6,1,7,2,5,4,3,11,9,8,10/rA:19cCCCCCCCOOOOHHHHHHHH/rB:d1;s1;;s2;s2;s4s5;d3;d4;s3s5;s4;s1;s5;s6;s6;s6;s7;s7;s11;/rC:;1.0015,0,0;-.3065,.9518,0;2.6908,3.3319,0;1.3133,.9518,0;1.5883,-.8097,0;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;1.7697,.7476,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.6227,2.216,0;1.7572,2.7169,0;2.4422,4.6312,0;

Duplicates ChEBI16754_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16754_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16754_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16754_s0.sdf

Formula	C₇H₈O₄
MW	156.14
InChIKey	GXEVIPDDAUJTCF-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
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	-0.69
logP	0.3328
PSA	63.6
MR	36.2318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.06042
PM7_Total_Energy_ev	-2149.02255
PM7_Electronic_Energy_ev	-10087.69706
PM7_Dipole_Debye	5.75047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.808
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	180
PM7_COSMO_Volue_cubic_ang	177.73
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	10.808
PM7_Energy_Gap_ev	10.104
PM7_Global_Hardness_ev	5.052
PM7_Global_Softness_ev	0.19794140934283452
PM7_Chemical_Potential_ev	-5.756
PM7_Electronigativity_ev	5.756
PM7_Back_Donation_Energy_ev	-1.263
PM7_Electrophilicity_ev	3.2790514647664293
OPENEYE_Name	2-[(2~{S})-3-methyl-5-oxo-2~{H}-furan-2-yl]acetic acid
SMILES	C1=C(C(OC1=O)CC(=O)O)C
Canonical_SMILES	OC(=O)C[C@@H]1OC(=O)C=C1C
InChI	1/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:6,1,7,2,5,4,3,9,11,8,10/E:(8,9)/F:6,1,7,2,5,4,3,11,9,8,10/rA:19cCCCCCCCOOOOHHHHHHHH/rB:d1;s1;;s2;s2;s4s5;d3;d4;s3s5;s4;s1;s5;s6;s6;s6;s7;s7;s11;/rC:;1.0015,0,0;-.3065,.9518,0;2.6908,3.3319,0;1.3133,.9518,0;1.5883,-.8097,0;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;1.7697,.7476,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.6227,2.216,0;1.7572,2.7169,0;2.4422,4.6312,0;
Duplicates	ChEBI16754_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16754_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16754_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16754_s0.sdf