CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193961 (107298)

Formula C₇H₈O₃

MW 140.14

InChIKey LOFDXZJSDVCYAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.4563

PSA 39.44

MR 34.7945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.95821

PM7_Total_Energy_ev -1852.8796

PM7_Electronic_Energy_ev -8373.94318

PM7_Dipole_Debye 2.12731

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 175.05

PM7_COSMO_Volue_cubic_ang 167.04

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 9.596

PM7_Global_Hardness_ev 4.798

PM7_Global_Softness_ev 0.20842017507294705

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.1995

PM7_Electrophilicity_ev 2.6681533972488536

OPENEYE_Name ethyl furan-3-carboxylate

SMILES c1cocc1C(=O)OCC

Canonical_SMILES CCOC(=O)c1cocc1

InChI 1/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3

InChI_3D 1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3

AuxInfo 1/0/N:6,7,1,2,3,4,5,8,9,10/rA:18nCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s4;;s6;d5;s2s3;s5s7;s1;s2;s3;s6;s6;s6;s7;s7;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.3541,-3.3422,0;1.7673,-2.5325,0;2.583,-.7064,0;.5008,1.5426,0;1.1805,-1.7228,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.9492,-3.6356,0;2.7589,-3.0488,0;2.6475,-3.7471,0;2.1721,-2.2391,0;1.3624,-2.8259,0;

Duplicates ChEBI193961

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193961.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193961.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193961.sdf

Formula	C₇H₈O₃
MW	140.14
InChIKey	LOFDXZJSDVCYAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.4563
PSA	39.44
MR	34.7945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.95821
PM7_Total_Energy_ev	-1852.8796
PM7_Electronic_Energy_ev	-8373.94318
PM7_Dipole_Debye	2.12731
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	175.05
PM7_COSMO_Volue_cubic_ang	167.04
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	9.596
PM7_Global_Hardness_ev	4.798
PM7_Global_Softness_ev	0.20842017507294705
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.1995
PM7_Electrophilicity_ev	2.6681533972488536
OPENEYE_Name	ethyl furan-3-carboxylate
SMILES	c1cocc1C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cocc1
InChI	1/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
InChI_3D	1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
AuxInfo	1/0/N:6,7,1,2,3,4,5,8,9,10/rA:18nCCCCCCCOOOHHHHHHHH/rB:d1;;s1d3;s4;;s6;d5;s2s3;s5s7;s1;s2;s3;s6;s6;s6;s7;s7;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.3541,-3.3422,0;1.7673,-2.5325,0;2.583,-.7064,0;.5008,1.5426,0;1.1805,-1.7228,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.9492,-3.6356,0;2.7589,-3.0488,0;2.6475,-3.7471,0;2.1721,-2.2391,0;1.3624,-2.8259,0;
Duplicates	ChEBI193961
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193961.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193961.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193961.sdf