CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179264 (95278)

Formula C₈H₁₀O₂

MW 138.17

InChIKey SQWQZVDNBPEROH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

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 1.25

logP 2.099

PSA 30.21

MR 38.8345

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.75534

PM7_Total_Energy_ev -1707.92346

PM7_Electronic_Energy_ev -8344.69665

PM7_Dipole_Debye 3.97672

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 179.78

PM7_COSMO_Volue_cubic_ang 175.14

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 2.5791045454545456

OPENEYE_Name 1-(3,5-dimethyl-2-furyl)ethanone

SMILES c1c(c(oc1C)C(=O)C)C

Canonical_SMILES Cc1cc(c(o1)C(=O)C)C

InChI 1/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3

InChI_3D 1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3

AuxInfo 1/0/N:6,7,8,1,2,4,5,3,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:s1;d2;d1;s3;s2;s4;s5;d5;s3s4;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.9711,1.4919,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.1254,1.0163,0;-2.4467,1.6462,0;-1.8168,1.9675,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;

Duplicates ChEBI179264

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179264.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179264.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179264.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	SQWQZVDNBPEROH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
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	1.25
logP	2.099
PSA	30.21
MR	38.8345
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.75534
PM7_Total_Energy_ev	-1707.92346
PM7_Electronic_Energy_ev	-8344.69665
PM7_Dipole_Debye	3.97672
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	179.78
PM7_COSMO_Volue_cubic_ang	175.14
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	2.5791045454545456
OPENEYE_Name	1-(3,5-dimethyl-2-furyl)ethanone
SMILES	c1c(c(oc1C)C(=O)C)C
Canonical_SMILES	Cc1cc(c(o1)C(=O)C)C
InChI	1/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3
InChI_3D	1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3
AuxInfo	1/0/N:6,7,8,1,2,4,5,3,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:s1;d2;d1;s3;s2;s4;s5;d5;s3s4;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;-1.9711,1.4919,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.1254,1.0163,0;-2.4467,1.6462,0;-1.8168,1.9675,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;
Duplicates	ChEBI179264
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179264.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179264.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179264.sdf