CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16766_s0 (5880)

Formula C₇H₈O₄

MW 156.14

InChIKey FIKLRROSHXQNFN-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 -0.36

logP 0.3328

PSA 63.6

MR 36.2698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.18403

PM7_Total_Energy_ev -2148.80911

PM7_Electronic_Energy_ev -10282.44557

PM7_Dipole_Debye 6.10182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.866

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 175.49

PM7_COSMO_Volue_cubic_ang 179.1

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 10.866

PM7_Energy_Gap_ev 10.034

PM7_Global_Hardness_ev 5.017

PM7_Global_Softness_ev 0.19932230416583616

PM7_Chemical_Potential_ev -5.849

PM7_Electronigativity_ev 5.849

PM7_Back_Donation_Energy_ev -1.25425

PM7_Electrophilicity_ev 3.409487841339446

OPENEYE_Name 2-[(2~{R})-2-methyl-5-oxo-2-furyl]acetic acid

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

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

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

InChI_3D 1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/t7-/m0/s1

AuxInfo 1/1/N:6,1,2,7,4,3,5,9,11,8,10/E:(8,9)/F:6,1,2,7,4,3,5,11,9,8,10/rA:19cCCCCCCCOOOOHHHHHHHH/rB:d1;s1;;s2;s5;s4s5;d3;d4;s3s5;s4;s1;s2;s6;s6;s6;s7;s7;s11;/rC:;1.0015,0,0;-.3065,.9518,0;2.6908,3.3319,0;1.3133,.9518,0;2.2261,.5435,0;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;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;2.6227,2.216,0;1.7572,2.7169,0;2.4422,4.6312,0;

Duplicates ChEBI16766_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16766_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16766_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16766_s0.sdf

Formula	C₇H₈O₄
MW	156.14
InChIKey	FIKLRROSHXQNFN-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	-0.36
logP	0.3328
PSA	63.6
MR	36.2698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.18403
PM7_Total_Energy_ev	-2148.80911
PM7_Electronic_Energy_ev	-10282.44557
PM7_Dipole_Debye	6.10182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.866
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	175.49
PM7_COSMO_Volue_cubic_ang	179.1
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	10.866
PM7_Energy_Gap_ev	10.034
PM7_Global_Hardness_ev	5.017
PM7_Global_Softness_ev	0.19932230416583616
PM7_Chemical_Potential_ev	-5.849
PM7_Electronigativity_ev	5.849
PM7_Back_Donation_Energy_ev	-1.25425
PM7_Electrophilicity_ev	3.409487841339446
OPENEYE_Name	2-[(2~{R})-2-methyl-5-oxo-2-furyl]acetic acid
SMILES	C1=CC(OC1=O)(C)CC(=O)O
Canonical_SMILES	OC(=O)C[C@]1(C)C=CC(=O)O1
InChI	1/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/t7-/m0/s1
AuxInfo	1/1/N:6,1,2,7,4,3,5,9,11,8,10/E:(8,9)/F:6,1,2,7,4,3,5,11,9,8,10/rA:19cCCCCCCCOOOOHHHHHHHH/rB:d1;s1;;s2;s5;s4s5;d3;d4;s3s5;s4;s1;s2;s6;s6;s6;s7;s7;s11;/rC:;1.0015,0,0;-.3065,.9518,0;2.6908,3.3319,0;1.3133,.9518,0;2.2261,.5435,0;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;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;2.6227,2.216,0;1.7572,2.7169,0;2.4422,4.6312,0;
Duplicates	ChEBI16766_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16766_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16766_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16766_s0.sdf