CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178976 (95033)

Formula C₈H₈O₂

MW 136.15

InChIKey WHDVHEXMVPUJNI-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 1.38

logP 1.8818

PSA 30.21

MR 38.613

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.86842

PM7_Total_Energy_ev -1679.54693

PM7_Electronic_Energy_ev -7683.02252

PM7_Dipole_Debye 3.15538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 173.73

PM7_COSMO_Volue_cubic_ang 171.14

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 8.811

PM7_Global_Hardness_ev 4.4055

PM7_Global_Softness_ev 0.22698899103393486

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.101375

PM7_Electrophilicity_ev 2.869800505050505

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

SMILES c1cocc1C=C(C=O)C

Canonical_SMILES O=C/C(=Cc1cocc1)/C

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

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

AuxInfo 1/0/N:8,1,2,5,6,3,7,4,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;;s1d3;s4;;w5s6;s7;d6;s2s3;s1;s2;s3;s5;s6;s8;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;.1858,-1.8261,0;1.1805,-1.7228,0;1.7673,-2.5325,0;-.222,-2.7392,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.0856,-.7581,0;-.1076,-1.4212,0;1.3624,-2.8259,0;2.1721,-2.2391,0;2.0607,-2.9374,0;

Duplicates ChEBI178976

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178976.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178976.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178976.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	WHDVHEXMVPUJNI-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	1.38
logP	1.8818
PSA	30.21
MR	38.613
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.86842
PM7_Total_Energy_ev	-1679.54693
PM7_Electronic_Energy_ev	-7683.02252
PM7_Dipole_Debye	3.15538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	173.73
PM7_COSMO_Volue_cubic_ang	171.14
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	8.811
PM7_Global_Hardness_ev	4.4055
PM7_Global_Softness_ev	0.22698899103393486
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.101375
PM7_Electrophilicity_ev	2.869800505050505
OPENEYE_Name	(~{Z})-3-(3-furyl)-2-methyl-prop-2-enal
SMILES	c1cocc1C=C(C=O)C
Canonical_SMILES	O=C/C(=Cc1cocc1)/C
InChI	1/C8H8O2/c1-7(5-9)4-8-2-3-10-6-8/h2-6H,1H3
InChI_3D	1S/C8H8O2/c1-7(5-9)4-8-2-3-10-6-8/h2-6H,1H3/b7-4-
AuxInfo	1/0/N:8,1,2,5,6,3,7,4,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;;s1d3;s4;;w5s6;s7;d6;s2s3;s1;s2;s3;s5;s6;s8;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;.1858,-1.8261,0;1.1805,-1.7228,0;1.7673,-2.5325,0;-.222,-2.7392,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.0856,-.7581,0;-.1076,-1.4212,0;1.3624,-2.8259,0;2.1721,-2.2391,0;2.0607,-2.9374,0;
Duplicates	ChEBI178976
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178976.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178976.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178976.sdf