CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178974 (95031)

Formula C₈H₈O₂

MW 136.15

InChIKey ZNBXZUKDRRRQJK-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 1.32

logP 1.8818

PSA 30.21

MR 38.613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.14938

PM7_Total_Energy_ev -1679.51642

PM7_Electronic_Energy_ev -7710.01019

PM7_Dipole_Debye 2.78784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 174.52

PM7_COSMO_Volue_cubic_ang 170.87

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 3.137268578352181

OPENEYE_Name (~{E})-3-(2-furyl)-2-methyl-prop-2-enal

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

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

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

InChI_3D 1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+

AuxInfo 1/0/N:8,1,2,3,5,6,7,4,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s4;;w5s6;s7;d6;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;1.7319,2.9075,0;2.4741,2.2373,0;3.4256,2.545,0;1.9411,3.8854,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;1.2561,2.7537,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;

Duplicates ChEBI178974

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178974.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178974.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178974.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	ZNBXZUKDRRRQJK-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	1.32
logP	1.8818
PSA	30.21
MR	38.613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.14938
PM7_Total_Energy_ev	-1679.51642
PM7_Electronic_Energy_ev	-7710.01019
PM7_Dipole_Debye	2.78784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	174.52
PM7_COSMO_Volue_cubic_ang	170.87
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	3.137268578352181
OPENEYE_Name	(~{E})-3-(2-furyl)-2-methyl-prop-2-enal
SMILES	c1cc(oc1)C=C(C=O)C
Canonical_SMILES	O=C/C(=C/c1ccco1)/C
InChI	1/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3
InChI_3D	1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+
AuxInfo	1/0/N:8,1,2,3,5,6,7,4,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s4;;w5s6;s7;d6;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;1.7319,2.9075,0;2.4741,2.2373,0;3.4256,2.545,0;1.9411,3.8854,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;1.2561,2.7537,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;
Duplicates	ChEBI178974
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178974.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178974.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178974.sdf