CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI453 (129)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey USOPMHKCANPDTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

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 2.54

logP 2.462

PSA 26.3

MR 50.521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.99736

PM7_Total_Energy_ev -2034.56188

PM7_Electronic_Energy_ev -10899.47509

PM7_Dipole_Debye 1.95145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev 0.057

PM7_COSMO_Area_square_ang 239.18

PM7_COSMO_Volue_cubic_ang 236.2

PM7_Electron_Affinity_ev -0.057

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 2.292595748643184

OPENEYE_Name [(3~{Z})-hexa-3,5-dienyl] butanoate

SMILES C=CC=CCCOC(=O)CCC

Canonical_SMILES CCCC(=O)OCC/C=CC=C

InChI 1/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3

InChI_3D 1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-

AuxInfo 1/0/N:1,6,2,9,3,4,7,8,10,5,11,12/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;;s4;s5;s6s8;s7;d5;s5s10;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3.5,-2.5981,0;5,-5.1962,0;3,0,0;4,-3.4641,0;4.5,-4.3301,0;3.5,-.866,0;2.5,-2.5981,0;4,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,1.299,0;4.567,-5.4462,0;5.433,-4.9462,0;5.25,-5.6292,0;2.567,-.25,0;3.433,.25,0;3.567,-3.7141,0;4.433,-3.2141,0;4.933,-4.0801,0;4.067,-4.5801,0;3.067,-1.116,0;3.933,-.616,0;

Duplicates ChEBI453

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI453.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI453.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI453.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	USOPMHKCANPDTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
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	2.54
logP	2.462
PSA	26.3
MR	50.521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.99736
PM7_Total_Energy_ev	-2034.56188
PM7_Electronic_Energy_ev	-10899.47509
PM7_Dipole_Debye	1.95145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	0.057
PM7_COSMO_Area_square_ang	239.18
PM7_COSMO_Volue_cubic_ang	236.2
PM7_Electron_Affinity_ev	-0.057
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	2.292595748643184
OPENEYE_Name	[(3~{Z})-hexa-3,5-dienyl] butanoate
SMILES	C=CC=CCCOC(=O)CCC
Canonical_SMILES	CCCC(=O)OCC/C=CC=C
InChI	1/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3
InChI_3D	1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-
AuxInfo	1/0/N:1,6,2,9,3,4,7,8,10,5,11,12/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;;s4;s5;s6s8;s7;d5;s5s10;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3.5,-2.5981,0;5,-5.1962,0;3,0,0;4,-3.4641,0;4.5,-4.3301,0;3.5,-.866,0;2.5,-2.5981,0;4,-1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,1.299,0;4.567,-5.4462,0;5.433,-4.9462,0;5.25,-5.6292,0;2.567,-.25,0;3.433,.25,0;3.567,-3.7141,0;4.433,-3.2141,0;4.933,-4.0801,0;4.067,-4.5801,0;3.067,-1.116,0;3.933,-.616,0;
Duplicates	ChEBI453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI453.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI453.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI453.sdf