CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44680_t1 (13420)

Formula C₈H₁₃O₃

MW 157.19

InChIKey ZCKOPQQSWHEULQ-LECOZRLJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.0932

PSA 57.53

MR 43.4396

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.66884

PM7_Total_Energy_ev -2046.52816

PM7_Electronic_Energy_ev -9959.29862

PM7_Dipole_Debye 16.88001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.809

PM7_LUMO_Energy_ev 4.84

PM7_COSMO_Area_square_ang 209.06

PM7_COSMO_Volue_cubic_ang 204.49

PM7_Electron_Affinity_ev -4.84

PM7_Ionization_Energy_ev 4.809

PM7_Energy_Gap_ev 9.649

PM7_Global_Hardness_ev 4.8245

PM7_Global_Softness_ev 0.2072753653228314

PM7_Chemical_Potential_ev 0.0155

PM7_Electronigativity_ev -0.0155

PM7_Back_Donation_Energy_ev -1.206125

PM7_Electrophilicity_ev 0.00002489895325940511

OPENEYE_Name (~{Z})-3-hydroxyoct-2-enoate

SMILES C(=CC(=O)[O-])(CCCCC)O

Canonical_SMILES CCCCC/C(=C/C(=O)O)/O

InChI 1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h6,9H,2-5H2,1H3,(H,10,11)/p-1/fC8H13O3/q-1

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

AuxInfo 1/1/N:3,6,8,7,5,4,1,2,9,10,11/E:(10,11)/F:m/E:m/rA:24nCCCCCCCCOOO-HHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6s7;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;1.5,-.866,0;-2.5,-4.3301,0;1,0,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;

Duplicates ChEBI44680_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t1.sdf

Formula	C₈H₁₃O₃
MW	157.19
InChIKey	ZCKOPQQSWHEULQ-LECOZRLJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.0932
PSA	57.53
MR	43.4396
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.66884
PM7_Total_Energy_ev	-2046.52816
PM7_Electronic_Energy_ev	-9959.29862
PM7_Dipole_Debye	16.88001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.809
PM7_LUMO_Energy_ev	4.84
PM7_COSMO_Area_square_ang	209.06
PM7_COSMO_Volue_cubic_ang	204.49
PM7_Electron_Affinity_ev	-4.84
PM7_Ionization_Energy_ev	4.809
PM7_Energy_Gap_ev	9.649
PM7_Global_Hardness_ev	4.8245
PM7_Global_Softness_ev	0.2072753653228314
PM7_Chemical_Potential_ev	0.0155
PM7_Electronigativity_ev	-0.0155
PM7_Back_Donation_Energy_ev	-1.206125
PM7_Electrophilicity_ev	0.00002489895325940511
OPENEYE_Name	(~{Z})-3-hydroxyoct-2-enoate
SMILES	C(=CC(=O)[O-])(CCCCC)O
Canonical_SMILES	CCCCC/C(=C/C(=O)O)/O
InChI	1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h6,9H,2-5H2,1H3,(H,10,11)/p-1/fC8H13O3/q-1
InChI_3D	1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h6,9H,2-5H2,1H3,(H,10,11)/b7-6-
AuxInfo	1/1/N:3,6,8,7,5,4,1,2,9,10,11/E:(10,11)/F:m/E:m/rA:24nCCCCCCCCOOO-HHHHHHHHHHHHH/rB:;;w1s2;s1;s3;s5;s6s7;s1;d2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;1.5,-.866,0;-2.5,-4.3301,0;1,0,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,-1.7321,0;2.5,-.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;
Duplicates	ChEBI44680_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t1.sdf