CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18119_t1 (6835)

Formula C₈H₁₄O₃

MW 158.2

InChIKey AYOCLZXHDNQNGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.7915

PSA 46.53

MR 42.9528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.81155

PM7_Total_Energy_ev -2058.24519

PM7_Electronic_Energy_ev -10385.3837

PM7_Dipole_Debye 2.34295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 212

PM7_COSMO_Volue_cubic_ang 205.33

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 10.033

PM7_Global_Hardness_ev 5.0165

PM7_Global_Softness_ev 0.1993421708362404

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -1.254125

PM7_Electrophilicity_ev 2.505250897039769

OPENEYE_Name ethyl (~{Z})-3-hydroxyhex-2-enoate

SMILES C(=CC(=O)OCC)(CCC)O

Canonical_SMILES CCC/C(=C/C(=O)OCC)/O

InChI 1/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h6,9H,3-5H2,1-2H3

InChI_3D 1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h6,9H,3-5H2,1-2H3/b7-6-

AuxInfo 1/0/N:3,4,7,8,6,5,1,2,9,10,11/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;w1s2;s1;s3s6;s4;s1;d2;s2s8;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;1.5,-.866,0;-1.5,-2.5981,0;3.5,-2.5981,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;3,-1.7321,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;3.933,-2.3481,0;3.067,-2.8481,0;3.75,-3.0311,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.567,-1.9821,0;3.433,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI18119_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t1.sdf

Formula	C₈H₁₄O₃
MW	158.2
InChIKey	AYOCLZXHDNQNGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.7915
PSA	46.53
MR	42.9528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.81155
PM7_Total_Energy_ev	-2058.24519
PM7_Electronic_Energy_ev	-10385.3837
PM7_Dipole_Debye	2.34295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	212
PM7_COSMO_Volue_cubic_ang	205.33
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	10.033
PM7_Global_Hardness_ev	5.0165
PM7_Global_Softness_ev	0.1993421708362404
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-1.254125
PM7_Electrophilicity_ev	2.505250897039769
OPENEYE_Name	ethyl (~{Z})-3-hydroxyhex-2-enoate
SMILES	C(=CC(=O)OCC)(CCC)O
Canonical_SMILES	CCC/C(=C/C(=O)OCC)/O
InChI	1/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h6,9H,3-5H2,1-2H3
InChI_3D	1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h6,9H,3-5H2,1-2H3/b7-6-
AuxInfo	1/0/N:3,4,7,8,6,5,1,2,9,10,11/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;w1s2;s1;s3s6;s4;s1;d2;s2s8;s3;s3;s3;s4;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;1.5,-.866,0;-1.5,-2.5981,0;3.5,-2.5981,0;1,0,0;-.5,-.866,0;-1,-1.7321,0;3,-1.7321,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;3.933,-2.3481,0;3.067,-2.8481,0;3.75,-3.0311,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.567,-1.9821,0;3.433,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI18119_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t1.sdf