CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178476 (94613)

Formula C₇H₈O₂

MW 124.14

InChIKey RJBGVAIXGHZIDY-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 1.01

logP 1.7906

PSA 30.21

MR 33.8685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.55082

PM7_Total_Energy_ev -1557.7029

PM7_Electronic_Energy_ev -7037.42009

PM7_Dipole_Debye 3.02207

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 160.17

PM7_COSMO_Volue_cubic_ang 155.35

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 9.119

PM7_Global_Hardness_ev 4.5595

PM7_Global_Softness_ev 0.21932229411119641

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.139875

PM7_Electrophilicity_ev 2.7949722831450816

OPENEYE_Name 1-(3-methyl-2-furyl)ethanone

SMILES c1coc(c1C)C(=O)C

Canonical_SMILES CC(=O)c1occc1C

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

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

AuxInfo 1/0/N:6,7,1,2,3,5,4,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;s1;d3;s4;s3;s5;d5;s2s4;s1;s2;s6;s6;s6;s7;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;

Duplicates ChEBI178476

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178476.sdf

Formula	C₇H₈O₂
MW	124.14
InChIKey	RJBGVAIXGHZIDY-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	1.01
logP	1.7906
PSA	30.21
MR	33.8685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.55082
PM7_Total_Energy_ev	-1557.7029
PM7_Electronic_Energy_ev	-7037.42009
PM7_Dipole_Debye	3.02207
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	160.17
PM7_COSMO_Volue_cubic_ang	155.35
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	9.119
PM7_Global_Hardness_ev	4.5595
PM7_Global_Softness_ev	0.21932229411119641
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.139875
PM7_Electrophilicity_ev	2.7949722831450816
OPENEYE_Name	1-(3-methyl-2-furyl)ethanone
SMILES	c1coc(c1C)C(=O)C
Canonical_SMILES	CC(=O)c1occc1C
InChI	1/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
InChI_3D	1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
AuxInfo	1/0/N:6,7,1,2,3,5,4,8,9/rA:17nCCCCCCCOOHHHHHHHH/rB:d1;s1;d3;s4;s3;s5;d5;s2s4;s1;s2;s6;s6;s6;s7;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;
Duplicates	ChEBI178476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178476.sdf