CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179633_s0_t1 (95594)

Formula C₆H₇O₃

MW 127.12

InChIKey FYGQETNHSUSLFF-SSZGBYJXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 0.2

logP 0.7653

PSA 46.53

MR 31.2248

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.30119

PM7_Total_Energy_ev -1718.95262

PM7_Electronic_Energy_ev -7417.16893

PM7_Dipole_Debye 7.88262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.86

PM7_LUMO_Energy_ev 5.85

PM7_COSMO_Area_square_ang 153.09

PM7_COSMO_Volue_cubic_ang 146.58

PM7_Electron_Affinity_ev -5.85

PM7_Ionization_Energy_ev 3.86

PM7_Energy_Gap_ev 9.71

PM7_Global_Hardness_ev 4.855

PM7_Global_Softness_ev 0.2059732234809475

PM7_Chemical_Potential_ev 0.995

PM7_Electronigativity_ev -0.995

PM7_Back_Donation_Energy_ev -1.21375

PM7_Electrophilicity_ev 0.1019593202883625

OPENEYE_Name (1~{Z})-1-(2-oxotetrahydrofuran-3-ylidene)ethanolate

SMILES C1(=O)C(=C(C)[O-])CCO1

Canonical_SMILES C/C(=C/1CCOC1=O)/O

InChI 1/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h7H,2-3H2,1H3/p-1/fC6H7O3/h7h/q-1

InChI_3D 1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h7H,2-3H2,1H3/b5-4-

AuxInfo 1/1/N:6,3,4,2,5,1,8,7,9/F:m/rA:16nCCCCCCOO-OHHHHHHH/rB:;;s3;s1w2s3;s2;d1;s2;s1s4;s3;s3;s4;s4;s6;s6;s6;/rC:-1.308,.9518,0;-1.5903,-.8082,0;;.3118,.9518,0;-1.0015,0,0;-1.1848,-1.7223,0;-2.2592,1.2604,0;-2.5847,-.7024,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.7278,-1.5196,0;-1.6418,-1.9251,0;-.982,-2.1794,0;

Duplicates ChEBI179633_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t1.sdf

Formula	C₆H₇O₃
MW	127.12
InChIKey	FYGQETNHSUSLFF-SSZGBYJXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	0.2
logP	0.7653
PSA	46.53
MR	31.2248
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.30119
PM7_Total_Energy_ev	-1718.95262
PM7_Electronic_Energy_ev	-7417.16893
PM7_Dipole_Debye	7.88262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.86
PM7_LUMO_Energy_ev	5.85
PM7_COSMO_Area_square_ang	153.09
PM7_COSMO_Volue_cubic_ang	146.58
PM7_Electron_Affinity_ev	-5.85
PM7_Ionization_Energy_ev	3.86
PM7_Energy_Gap_ev	9.71
PM7_Global_Hardness_ev	4.855
PM7_Global_Softness_ev	0.2059732234809475
PM7_Chemical_Potential_ev	0.995
PM7_Electronigativity_ev	-0.995
PM7_Back_Donation_Energy_ev	-1.21375
PM7_Electrophilicity_ev	0.1019593202883625
OPENEYE_Name	(1~{Z})-1-(2-oxotetrahydrofuran-3-ylidene)ethanolate
SMILES	C1(=O)C(=C(C)[O-])CCO1
Canonical_SMILES	C/C(=C/1CCOC1=O)/O
InChI	1/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h7H,2-3H2,1H3/p-1/fC6H7O3/h7h/q-1
InChI_3D	1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h7H,2-3H2,1H3/b5-4-
AuxInfo	1/1/N:6,3,4,2,5,1,8,7,9/F:m/rA:16nCCCCCCOO-OHHHHHHH/rB:;;s3;s1w2s3;s2;d1;s2;s1s4;s3;s3;s4;s4;s6;s6;s6;/rC:-1.308,.9518,0;-1.5903,-.8082,0;;.3118,.9518,0;-1.0015,0,0;-1.1848,-1.7223,0;-2.2592,1.2604,0;-2.5847,-.7024,0;-.5007,1.5426,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-.7278,-1.5196,0;-1.6418,-1.9251,0;-.982,-2.1794,0;
Duplicates	ChEBI179633_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179633_s0_t1.sdf