CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178479 (94616)

Formula C₇H₈O₂

MW 124.14

InChIKey IQOJTGSBENZIOL-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 2

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 0.8

logP 1.4111

PSA 30.21

MR 33.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.865

PM7_Total_Energy_ev -1557.62763

PM7_Electronic_Energy_ev -6977.80209

PM7_Dipole_Debye 2.96081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 160.74

PM7_COSMO_Volue_cubic_ang 159.16

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 9.518

PM7_Global_Hardness_ev 4.759

PM7_Global_Softness_ev 0.21012817818869511

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.18975

PM7_Electrophilicity_ev 2.2135007354486236

OPENEYE_Name 1-(2-furyl)propan-2-one

SMILES c1cc(oc1)CC(=O)C

Canonical_SMILES CC(=O)Cc1ccco1

InChI 1/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3

InChI_3D 1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3

AuxInfo 1/0/N:6,1,2,3,7,5,4,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;;s5;s4s5;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;3.9585,.897,0;2.2648,1.2595,0;3.4256,2.545,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.2936,1.2681,0;3.6234,.5259,0;4.3296,.5619,0;2.4186,.7837,0;2.1109,1.7352,0;

Duplicates ChEBI178479

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178479.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	IQOJTGSBENZIOL-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	2
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	0.8
logP	1.4111
PSA	30.21
MR	33.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.865
PM7_Total_Energy_ev	-1557.62763
PM7_Electronic_Energy_ev	-6977.80209
PM7_Dipole_Debye	2.96081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	160.74
PM7_COSMO_Volue_cubic_ang	159.16
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	9.518
PM7_Global_Hardness_ev	4.759
PM7_Global_Softness_ev	0.21012817818869511
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.18975
PM7_Electrophilicity_ev	2.2135007354486236
OPENEYE_Name	1-(2-furyl)propan-2-one
SMILES	c1cc(oc1)CC(=O)C
Canonical_SMILES	CC(=O)Cc1ccco1
InChI	1/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI_3D	1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
AuxInfo	1/0/N:6,1,2,3,7,5,4,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;;s5;s4s5;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;3.9585,.897,0;2.2648,1.2595,0;3.4256,2.545,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.2936,1.2681,0;3.6234,.5259,0;4.3296,.5619,0;2.4186,.7837,0;2.1109,1.7352,0;
Duplicates	ChEBI178479
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178479.sdf