CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179849_t1 (95778)

Formula C₁₀H₁₅O₃

MW 183.23

InChIKey BDNBCWQMPNNACJ-XDMLUELJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.1667

PSA 54.37

MR 51.6818

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.63302

PM7_Total_Energy_ev -2318.84896

PM7_Electronic_Energy_ev -12739.73202

PM7_Dipole_Debye 12.29446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.56

PM7_LUMO_Energy_ev 2.717

PM7_COSMO_Area_square_ang 228.49

PM7_COSMO_Volue_cubic_ang 245.89

PM7_Electron_Affinity_ev -2.717

PM7_Ionization_Energy_ev 4.56

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -0.9215

PM7_Electronigativity_ev 0.9215

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 0.11669125326370758

OPENEYE_Name (~{E})-5-oxodec-6-enoate

SMILES C(=CC(=O)CCCC(=O)[O-])CCC

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

InChI 1/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h4,6H,2-3,5,7-8H2,1H3,(H,12,13)/p-1/fC10H15O3/q-1

InChI_3D 1S/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h4,6H,2-3,5,7-8H2,1H3,(H,12,13)/b6-4+

AuxInfo 1/1/N:5,7,2,1,10,6,8,9,3,4,11,12,13/E:(12,13)/F:m/E:m/rA:28nCCCCCCCCCCOOO-HHHHHHHHHHHHHHH/rB:s1;;;;w1s3;s2s5;s3;s4;s8s9;d3;d4;s4;s1;s2;s2;s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;0,1.7321,0;-2,5.1962,0;-1.5,-2.5981,0;-.5,.866,0;-1,-1.7321,0;-.5,2.5981,0;-1.5,4.3301,0;-1,3.4641,0;1,1.7321,0;-1.5,6.0622,0;-3,5.1962,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1,.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,2.3481,0;-.067,2.8481,0;-1.067,4.5801,0;-1.933,4.0801,0;-1.433,3.2141,0;-.567,3.7141,0;

Duplicates ChEBI179849_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t1.sdf

Formula	C₁₀H₁₅O₃
MW	183.23
InChIKey	BDNBCWQMPNNACJ-XDMLUELJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.1667
PSA	54.37
MR	51.6818
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.63302
PM7_Total_Energy_ev	-2318.84896
PM7_Electronic_Energy_ev	-12739.73202
PM7_Dipole_Debye	12.29446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.56
PM7_LUMO_Energy_ev	2.717
PM7_COSMO_Area_square_ang	228.49
PM7_COSMO_Volue_cubic_ang	245.89
PM7_Electron_Affinity_ev	-2.717
PM7_Ionization_Energy_ev	4.56
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-0.9215
PM7_Electronigativity_ev	0.9215
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	0.11669125326370758
OPENEYE_Name	(~{E})-5-oxodec-6-enoate
SMILES	C(=CC(=O)CCCC(=O)[O-])CCC
Canonical_SMILES	CCC/C=C/C(=O)CCCC(=O)O
InChI	1/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h4,6H,2-3,5,7-8H2,1H3,(H,12,13)/p-1/fC10H15O3/q-1
InChI_3D	1S/C10H16O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h4,6H,2-3,5,7-8H2,1H3,(H,12,13)/b6-4+
AuxInfo	1/1/N:5,7,2,1,10,6,8,9,3,4,11,12,13/E:(12,13)/F:m/E:m/rA:28nCCCCCCCCCCOOO-HHHHHHHHHHHHHHH/rB:s1;;;;w1s3;s2s5;s3;s4;s8s9;d3;d4;s4;s1;s2;s2;s5;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;0,1.7321,0;-2,5.1962,0;-1.5,-2.5981,0;-.5,.866,0;-1,-1.7321,0;-.5,2.5981,0;-1.5,4.3301,0;-1,3.4641,0;1,1.7321,0;-1.5,6.0622,0;-3,5.1962,0;.5,0,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1,.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,2.3481,0;-.067,2.8481,0;-1.067,4.5801,0;-1.933,4.0801,0;-1.433,3.2141,0;-.567,3.7141,0;
Duplicates	ChEBI179849_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179849_t1.sdf