CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI562752 (108784)

Formula C₇H₈O₂

MW 124.14

InChIKey KEFJLCGVTHRGAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.7906

PSA 30.21

MR 33.8685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.51338

PM7_Total_Energy_ev -1557.74679

PM7_Electronic_Energy_ev -6961.9013

PM7_Dipole_Debye 4.39207

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 163.67

PM7_COSMO_Volue_cubic_ang 154.31

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 2.7519040471425393

OPENEYE_Name 1-(5-methyl-2-furyl)ethanone

SMILES c1cc(oc1C(=O)C)C

Canonical_SMILES Cc1ccc(o1)C(=O)C

InChI 1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3

InChI_3D 1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3

AuxInfo 1/0/N:6,7,2,1,4,5,3,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s3;s4;s5;d5;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.0006,.591,0;-1.466,2.2385,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.6658,.2196,0;-2.3353,.9624,0;-2.372,.2563,0;

Duplicates ChEBI562752

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000562750-0000562999/ChEBI562752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000562750-0000562999/ChEBI562752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000562750-0000562999/ChEBI562752.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	KEFJLCGVTHRGAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.7906
PSA	30.21
MR	33.8685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.51338
PM7_Total_Energy_ev	-1557.74679
PM7_Electronic_Energy_ev	-6961.9013
PM7_Dipole_Debye	4.39207
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	163.67
PM7_COSMO_Volue_cubic_ang	154.31
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	2.7519040471425393
OPENEYE_Name	1-(5-methyl-2-furyl)ethanone
SMILES	c1cc(oc1C(=O)C)C
Canonical_SMILES	Cc1ccc(o1)C(=O)C
InChI	1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChI_3D	1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
AuxInfo	1/0/N:6,7,2,1,4,5,3,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s3;s4;s5;d5;s3s4;s1;s2;s6;s6;s6;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.0006,.591,0;-1.466,2.2385,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.6658,.2196,0;-2.3353,.9624,0;-2.372,.2563,0;
Duplicates	ChEBI562752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000562750-0000562999/ChEBI562752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000562750-0000562999/ChEBI562752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000562750-0000562999/ChEBI562752.sdf