CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105424 (5629)

Formula C₈H₈O₂

MW 136.15

InChIKey GBKGJMYPQZODMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -32.73184

PM7_Total_Energy_ev -1679.81369

PM7_Electronic_Energy_ev -7578.58805

PM7_Dipole_Debye 3.14342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 179.22

PM7_COSMO_Volue_cubic_ang 171.74

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 3.1231243636363635

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

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

Canonical_SMILES CC(=O)/C=C/c1ccco1

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 CHEMBL105424;CHEMBL3185513

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105424.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105424.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105424.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	GBKGJMYPQZODMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-32.73184
PM7_Total_Energy_ev	-1679.81369
PM7_Electronic_Energy_ev	-7578.58805
PM7_Dipole_Debye	3.14342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	179.22
PM7_COSMO_Volue_cubic_ang	171.74
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	3.1231243636363635
OPENEYE_Name	(~{E})-4-(2-furyl)but-3-en-2-one
SMILES	c1cc(oc1)C=CC(=O)C
Canonical_SMILES	CC(=O)/C=C/c1ccco1
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	CHEMBL105424;CHEMBL3185513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105424.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105424.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105424.sdf