CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191539 (105330)

Formula C₇H₈O₃

MW 140.14

InChIKey CKOYRRWBOKMNRG-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 2

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 0.73

logP 1.3427

PSA 39.44

MR 34.573

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.18253

PM7_Total_Energy_ev -1852.93443

PM7_Electronic_Energy_ev -8344.45519

PM7_Dipole_Debye 1.9824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev 0.101

PM7_COSMO_Area_square_ang 176.88

PM7_COSMO_Volue_cubic_ang 167.54

PM7_Electron_Affinity_ev -0.101

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 9.528

PM7_Global_Hardness_ev 4.764

PM7_Global_Softness_ev 0.20990764063811923

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -1.191

PM7_Electrophilicity_ev 2.282070633921075

OPENEYE_Name 2-furylmethyl acetate

SMILES c1cc(oc1)COC(=O)C

Canonical_SMILES CC(=O)OCc1ccco1

InChI 1/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

InChI_3D 1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

AuxInfo 1/0/N:6,1,2,3,7,5,4,8,9,10/rA:18nCCCCCCCOOOHHHHHHHH/rB:s1;d1;d2;;s5;s4;d5;s3s4;s5s7;s1;s2;s3;s6;s6;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4256,2.545,0;2.6834,3.2152,0;2.2648,1.2595,0;4.377,2.8527,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.3483,2.8441,0;3.0184,3.5863,0;2.3123,3.5503,0;2.1109,1.7352,0;2.4186,.7837,0;

Duplicates ChEBI191539

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191539.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191539.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191539.sdf

Formula	C₇H₈O₃
MW	140.14
InChIKey	CKOYRRWBOKMNRG-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	2
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	0.73
logP	1.3427
PSA	39.44
MR	34.573
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.18253
PM7_Total_Energy_ev	-1852.93443
PM7_Electronic_Energy_ev	-8344.45519
PM7_Dipole_Debye	1.9824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	0.101
PM7_COSMO_Area_square_ang	176.88
PM7_COSMO_Volue_cubic_ang	167.54
PM7_Electron_Affinity_ev	-0.101
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	9.528
PM7_Global_Hardness_ev	4.764
PM7_Global_Softness_ev	0.20990764063811923
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-1.191
PM7_Electrophilicity_ev	2.282070633921075
OPENEYE_Name	2-furylmethyl acetate
SMILES	c1cc(oc1)COC(=O)C
Canonical_SMILES	CC(=O)OCc1ccco1
InChI	1/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI_3D	1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
AuxInfo	1/0/N:6,1,2,3,7,5,4,8,9,10/rA:18nCCCCCCCOOOHHHHHHHH/rB:s1;d1;d2;;s5;s4;d5;s3s4;s5s7;s1;s2;s3;s6;s6;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4256,2.545,0;2.6834,3.2152,0;2.2648,1.2595,0;4.377,2.8527,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.3483,2.8441,0;3.0184,3.5863,0;2.3123,3.5503,0;2.1109,1.7352,0;2.4186,.7837,0;
Duplicates	ChEBI191539
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191539.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191539.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191539.sdf