CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1283 (311)

Formula C₈H₁₀O₂

MW 138.17

InChIKey FDZCRHSDRBSPBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.2768

PSA 34.14

MR 40.022

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.77201

PM7_Total_Energy_ev -1707.28947

PM7_Electronic_Energy_ev -7683.95513

PM7_Dipole_Debye 3.51585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.959

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 191.9

PM7_COSMO_Volue_cubic_ang 184.32

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 9.959

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -5.659

PM7_Electronigativity_ev 5.659

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 3.723753604651163

OPENEYE_Name (2~{E},4~{E})-2-methyl-6-oxo-hepta-2,4-dienal

SMILES C(=CC(=O)C)C=C(C=O)C

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

InChI 1/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3

InChI_3D 1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+

AuxInfo 1/0/N:7,8,1,3,2,4,5,6,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:w1;s1;;w3s4;s2;s5;s6;d4;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;0,1.7321,0;-1.5,-.866,0;1,1.7321,0;-2,-1.7321,0;0,3.4641,0;-2,0,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1,2.5981,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;

Duplicates ChEBI1283

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1283.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	FDZCRHSDRBSPBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.2768
PSA	34.14
MR	40.022
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.77201
PM7_Total_Energy_ev	-1707.28947
PM7_Electronic_Energy_ev	-7683.95513
PM7_Dipole_Debye	3.51585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.959
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	191.9
PM7_COSMO_Volue_cubic_ang	184.32
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	9.959
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-5.659
PM7_Electronigativity_ev	5.659
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	3.723753604651163
OPENEYE_Name	(2~{E},4~{E})-2-methyl-6-oxo-hepta-2,4-dienal
SMILES	C(=CC(=O)C)C=C(C=O)C
Canonical_SMILES	O=C/C(=C/C=C/C(=O)C)/C
InChI	1/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3
InChI_3D	1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+
AuxInfo	1/0/N:7,8,1,3,2,4,5,6,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:w1;s1;;w3s4;s2;s5;s6;d4;d6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;0,1.7321,0;-1.5,-.866,0;1,1.7321,0;-2,-1.7321,0;0,3.4641,0;-2,0,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1,2.5981,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;
Duplicates	ChEBI1283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1283.sdf