CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180299 (96173)

Formula C₈H₁₄O₂

MW 142.2

InChIKey YDZCHDQXPLJVBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

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 1.94

logP 2.2534

PSA 26.3

MR 41.381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.95223

PM7_Total_Energy_ev -1762.52005

PM7_Electronic_Energy_ev -8500.57216

PM7_Dipole_Debye 1.87391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev 0.5

PM7_COSMO_Area_square_ang 208.35

PM7_COSMO_Volue_cubic_ang 198.09

PM7_Electron_Affinity_ev -0.5

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 10.168

PM7_Global_Hardness_ev 5.084

PM7_Global_Softness_ev 0.1966955153422502

PM7_Chemical_Potential_ev -4.584

PM7_Electronigativity_ev 4.584

PM7_Back_Donation_Energy_ev -1.271

PM7_Electrophilicity_ev 2.0665869394177814

OPENEYE_Name [(~{E})-hex-1-enyl] acetate

SMILES C(=COC(=O)C)CCCC

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

InChI 1/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h6-7H,3-5H2,1-2H3

InChI_3D 1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+

AuxInfo 1/0/N:5,4,7,8,6,1,2,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s5;s6s7;d3;s2s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-2,-1.7321,0;-3,-1.7321,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-1.5,-2.5981,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;

Duplicates ChEBI180299

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180299.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180299.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180299.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	YDZCHDQXPLJVBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
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	1.94
logP	2.2534
PSA	26.3
MR	41.381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.95223
PM7_Total_Energy_ev	-1762.52005
PM7_Electronic_Energy_ev	-8500.57216
PM7_Dipole_Debye	1.87391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	0.5
PM7_COSMO_Area_square_ang	208.35
PM7_COSMO_Volue_cubic_ang	198.09
PM7_Electron_Affinity_ev	-0.5
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	10.168
PM7_Global_Hardness_ev	5.084
PM7_Global_Softness_ev	0.1966955153422502
PM7_Chemical_Potential_ev	-4.584
PM7_Electronigativity_ev	4.584
PM7_Back_Donation_Energy_ev	-1.271
PM7_Electrophilicity_ev	2.0665869394177814
OPENEYE_Name	[(~{E})-hex-1-enyl] acetate
SMILES	C(=COC(=O)C)CCCC
Canonical_SMILES	CCCC/C=C/OC(=O)C
InChI	1/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h6-7H,3-5H2,1-2H3
InChI_3D	1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
AuxInfo	1/0/N:5,4,7,8,6,1,2,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s5;s6s7;d3;s2s3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-2,-1.7321,0;-3,-1.7321,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-1.5,-2.5981,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-3,-1.2321,0;-3,-2.2321,0;-3.5,-1.7321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;
Duplicates	ChEBI180299
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180299.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180299.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180299.sdf