CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191490 (105286)

Formula C₈H₁₂O₂

MW 140.18

InChIKey PXVKYPFROMBALG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 7

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 1.76

logP 1.6818

PSA 26.3

MR 40.907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.16472

PM7_Total_Energy_ev -1734.91983

PM7_Electronic_Energy_ev -8054.71005

PM7_Dipole_Debye 2.6165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 203.34

PM7_COSMO_Volue_cubic_ang 190.85

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 2.4084619535444287

OPENEYE_Name [(2~{E},4~{E})-hexa-2,4-dienyl] acetate

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

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

InChI 1/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3

InChI_3D 1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+

AuxInfo 1/0/N:6,7,3,1,2,4,8,5,9,10/rA:22nCCCCCCCCOOHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s5;s4;d5;s5s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2.5,-2.5981,0;0,1.7321,0;3.5,-2.5981,0;1,-1.7321,0;2,-3.4641,0;2,-1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;3.5,-3.0981,0;3.5,-2.0981,0;4,-2.5981,0;1,-2.2321,0;1,-1.2321,0;

Duplicates ChEBI191490;ChEBI194509

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191490.sdf

Formula	C₈H₁₂O₂
MW	140.18
InChIKey	PXVKYPFROMBALG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	7
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	1.76
logP	1.6818
PSA	26.3
MR	40.907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.16472
PM7_Total_Energy_ev	-1734.91983
PM7_Electronic_Energy_ev	-8054.71005
PM7_Dipole_Debye	2.6165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	203.34
PM7_COSMO_Volue_cubic_ang	190.85
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	2.4084619535444287
OPENEYE_Name	[(2~{E},4~{E})-hexa-2,4-dienyl] acetate
SMILES	C(=CC)C=CCOC(=O)C
Canonical_SMILES	C/C=C/C=C/COC(=O)C
InChI	1/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3
InChI_3D	1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+
AuxInfo	1/0/N:6,7,3,1,2,4,8,5,9,10/rA:22nCCCCCCCCOOHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s5;s4;d5;s5s8;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2.5,-2.5981,0;0,1.7321,0;3.5,-2.5981,0;1,-1.7321,0;2,-3.4641,0;2,-1.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;3.5,-3.0981,0;3.5,-2.0981,0;4,-2.5981,0;1,-2.2321,0;1,-1.2321,0;
Duplicates	ChEBI191490;ChEBI194509
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191490.sdf