CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178011 (94209)

Formula C₈H₈O₂

MW 136.15

InChIKey GBKGJMYPQZODMI-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 2

Unbranched_Chain 2

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 1.46

logP 1.8818

PSA 30.21

MR 38.613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.99525

PM7_Total_Energy_ev -1679.67141

PM7_Electronic_Energy_ev -7863.5212

PM7_Dipole_Debye 3.48125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 171.77

PM7_COSMO_Volue_cubic_ang 171.62

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 3.037713672154617

OPENEYE_Name (~{Z})-4-(2-furyl)but-3-en-2-one

SMILES c1cc(oc1)C=CC(=O)C

Canonical_SMILES CC(=O)/C=Cc1ccco1

InChI 1/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3

InChI_3D 1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4-

AuxInfo 1/0/N:8,1,2,6,5,3,7,4,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s4;w5;s6;s7;d7;s3s4;s1;s2;s3;s5;s6;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.4256,2.545,0;3.6348,3.5229,0;4.1678,1.8749,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;2.103,2.5724,0;3.1459,3.6275,0;4.1238,3.4182,0;3.7395,4.0118,0;

Duplicates ChEBI178011

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178011.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	GBKGJMYPQZODMI-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	2
Unbranched_Chain	2
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	1.46
logP	1.8818
PSA	30.21
MR	38.613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.99525
PM7_Total_Energy_ev	-1679.67141
PM7_Electronic_Energy_ev	-7863.5212
PM7_Dipole_Debye	3.48125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	171.77
PM7_COSMO_Volue_cubic_ang	171.62
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	3.037713672154617
OPENEYE_Name	(~{Z})-4-(2-furyl)but-3-en-2-one
SMILES	c1cc(oc1)C=CC(=O)C
Canonical_SMILES	CC(=O)/C=Cc1ccco1
InChI	1/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3
InChI_3D	1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4-
AuxInfo	1/0/N:8,1,2,6,5,3,7,4,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s4;w5;s6;s7;d7;s3s4;s1;s2;s3;s5;s6;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.4256,2.545,0;3.6348,3.5229,0;4.1678,1.8749,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;2.103,2.5724,0;3.1459,3.6275,0;4.1238,3.4182,0;3.7395,4.0118,0;
Duplicates	ChEBI178011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178011.sdf