CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184593 (99292)

Formula C₇H₁₀O₂

MW 126.15

InChIKey KWKVAGQCDSHWFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 5

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 1.63

logP 1.2917

PSA 26.3

MR 36.1

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.41058

PM7_Total_Energy_ev -1584.8408

PM7_Electronic_Energy_ev -6896.37996

PM7_Dipole_Debye 2.31705

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 181.55

PM7_COSMO_Volue_cubic_ang 167.99

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 2.9326673594945127

OPENEYE_Name methyl (2~{E},4~{E})-hexa-2,4-dienoate

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

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

InChI 1/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3

InChI_3D 1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+

AuxInfo 1/0/N:6,7,4,3,1,2,5,8,9/rA:19nCCCCCCCOOHHHHHHHHHH/rB:w1;s1;w3;s2;s4;;d5;s5s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;1,1.7321,0;-3,-1.7321,0;-2,0,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-.25,2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;

Duplicates ChEBI184593

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184593.sdf

Formula	C₇H₁₀O₂
MW	126.15
InChIKey	KWKVAGQCDSHWFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	5
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	1.63
logP	1.2917
PSA	26.3
MR	36.1
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.41058
PM7_Total_Energy_ev	-1584.8408
PM7_Electronic_Energy_ev	-6896.37996
PM7_Dipole_Debye	2.31705
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	181.55
PM7_COSMO_Volue_cubic_ang	167.99
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	2.9326673594945127
OPENEYE_Name	methyl (2~{E},4~{E})-hexa-2,4-dienoate
SMILES	C(=CC(=O)OC)C=CC
Canonical_SMILES	C/C=C/C=C/C(=O)OC
InChI	1/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3
InChI_3D	1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
AuxInfo	1/0/N:6,7,4,3,1,2,5,8,9/rA:19nCCCCCCCOOHHHHHHHHHH/rB:w1;s1;w3;s2;s4;;d5;s5s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;1,1.7321,0;-3,-1.7321,0;-2,0,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-.25,2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;
Duplicates	ChEBI184593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184593.sdf