CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188889_s0_t0 (103171)

Formula C₇H₉O₃

MW 141.15

InChIKey GWCRPYGYVRXVLI-SAWSYOIBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.1538

PSA 46.53

MR 36.0318

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.19669

PM7_Total_Energy_ev -1867.90158

PM7_Electronic_Energy_ev -8799.4359

PM7_Dipole_Debye 8.26691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.895

PM7_LUMO_Energy_ev 4.704

PM7_COSMO_Area_square_ang 174.07

PM7_COSMO_Volue_cubic_ang 169.68

PM7_Electron_Affinity_ev -4.704

PM7_Ionization_Energy_ev 2.895

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev 0.9045

PM7_Electronigativity_ev -0.9045

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 0.10766156731148835

OPENEYE_Name (5~{R})-5-ethyl-2-methyl-4-oxo-furan-3-olate

SMILES C1(=C(OC(C1=O)CC)C)[O-]

Canonical_SMILES CC[C@H]1OC(=C(C1=O)O)C

InChI 1/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3/p-1/fC7H9O3/h8h/q-1

InChI_3D 1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3/t5-/m1/s1

AuxInfo 1/1/N:6,5,7,2,4,1,3,8,9,10/F:m/rA:19cCCCCCCCO-OOHHHHHHHHH/rB:d1;s1;s3;s2;;s4s6;s1;d3;s2s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;2.6908,3.3319,0;2.1899,2.4664,0;-.5888,-.8082,0;1.5883,-.8097,0;.5008,1.5426,0;1.7697,.7476,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.2581,3.5824,0;3.1236,3.0814,0;2.9413,3.7647,0;1.7572,2.7169,0;2.6227,2.216,0;

Duplicates ChEBI188889_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188889_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188889_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188889_s0_t0.sdf

Formula	C₇H₉O₃
MW	141.15
InChIKey	GWCRPYGYVRXVLI-SAWSYOIBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.1538
PSA	46.53
MR	36.0318
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.19669
PM7_Total_Energy_ev	-1867.90158
PM7_Electronic_Energy_ev	-8799.4359
PM7_Dipole_Debye	8.26691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.895
PM7_LUMO_Energy_ev	4.704
PM7_COSMO_Area_square_ang	174.07
PM7_COSMO_Volue_cubic_ang	169.68
PM7_Electron_Affinity_ev	-4.704
PM7_Ionization_Energy_ev	2.895
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	0.9045
PM7_Electronigativity_ev	-0.9045
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	0.10766156731148835
OPENEYE_Name	(5~{R})-5-ethyl-2-methyl-4-oxo-furan-3-olate
SMILES	C1(=C(OC(C1=O)CC)C)[O-]
Canonical_SMILES	CC[C@H]1OC(=C(C1=O)O)C
InChI	1/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3/p-1/fC7H9O3/h8h/q-1
InChI_3D	1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3/t5-/m1/s1
AuxInfo	1/1/N:6,5,7,2,4,1,3,8,9,10/F:m/rA:19cCCCCCCCO-OOHHHHHHHHH/rB:d1;s1;s3;s2;;s4s6;s1;d3;s2s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;2.6908,3.3319,0;2.1899,2.4664,0;-.5888,-.8082,0;1.5883,-.8097,0;.5008,1.5426,0;1.7697,.7476,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.2581,3.5824,0;3.1236,3.0814,0;2.9413,3.7647,0;1.7572,2.7169,0;2.6227,2.216,0;
Duplicates	ChEBI188889_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188889_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188889_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188889_s0_t0.sdf