CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19143_t1 (7088)

Formula C₁₂H₁₉O₃

MW 211.28

InChIKey INMKWUNQKOWGEZ-LUZHQMHPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 11

Unbranched_Chain 12

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 3.36

logP 2.9469

PSA 54.37

MR 61.2958

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.12308

PM7_Total_Energy_ev -2618.26039

PM7_Electronic_Energy_ev -14793.78517

PM7_Dipole_Debye 27.73721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.362

PM7_LUMO_Energy_ev 1.246

PM7_COSMO_Area_square_ang 280.85

PM7_COSMO_Volue_cubic_ang 289.27

PM7_Electron_Affinity_ev -1.246

PM7_Ionization_Energy_ev 4.362

PM7_Energy_Gap_ev 5.608

PM7_Global_Hardness_ev 2.804

PM7_Global_Softness_ev 0.3566333808844508

PM7_Chemical_Potential_ev -1.558

PM7_Electronigativity_ev 1.558

PM7_Back_Donation_Energy_ev -0.701

PM7_Electrophilicity_ev 0.432839514978602

OPENEYE_Name (~{E})-12-oxododec-10-enoate

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

Canonical_SMILES O=C/C=C/CCCCCCCCC(=O)O

InChI 1/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/p-1/fC12H19O3/q-1

InChI_3D 1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+

AuxInfo 1/1/N:8,10,6,12,2,11,1,9,5,7,3,4,13,14,15/E:(14,15)/F:m/E:m/rA:34nCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHH/rB:s1;;;w1s3;s2;s4;s6;s7;s8;s9;s10s11;d3;d4;s4;s1;s2;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;0,1.7321,0;-4.5,-7.7942,0;-.5,.866,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;1,1.7321,0;-5.5,-7.7942,0;-4,-8.6603,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.25,2.1651,0;-1,.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;

Duplicates ChEBI19143_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t1.sdf

Formula	C₁₂H₁₉O₃
MW	211.28
InChIKey	INMKWUNQKOWGEZ-LUZHQMHPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	11
Unbranched_Chain	12
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	3.36
logP	2.9469
PSA	54.37
MR	61.2958
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.12308
PM7_Total_Energy_ev	-2618.26039
PM7_Electronic_Energy_ev	-14793.78517
PM7_Dipole_Debye	27.73721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.362
PM7_LUMO_Energy_ev	1.246
PM7_COSMO_Area_square_ang	280.85
PM7_COSMO_Volue_cubic_ang	289.27
PM7_Electron_Affinity_ev	-1.246
PM7_Ionization_Energy_ev	4.362
PM7_Energy_Gap_ev	5.608
PM7_Global_Hardness_ev	2.804
PM7_Global_Softness_ev	0.3566333808844508
PM7_Chemical_Potential_ev	-1.558
PM7_Electronigativity_ev	1.558
PM7_Back_Donation_Energy_ev	-0.701
PM7_Electrophilicity_ev	0.432839514978602
OPENEYE_Name	(~{E})-12-oxododec-10-enoate
SMILES	C(=CC=O)CCCCCCCCC(=O)[O-]
Canonical_SMILES	O=C/C=C/CCCCCCCCC(=O)O
InChI	1/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/p-1/fC12H19O3/q-1
InChI_3D	1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+
AuxInfo	1/1/N:8,10,6,12,2,11,1,9,5,7,3,4,13,14,15/E:(14,15)/F:m/E:m/rA:34nCCCCCCCCCCCCOOO-HHHHHHHHHHHHHHHHHHH/rB:s1;;;w1s3;s2;s4;s6;s7;s8;s9;s10s11;d3;d4;s4;s1;s2;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-.5,-.866,0;0,1.7321,0;-4.5,-7.7942,0;-.5,.866,0;-1,-1.7321,0;-4,-6.9282,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-2,-3.4641,0;-3,-5.1962,0;-2.5,-4.3301,0;1,1.7321,0;-5.5,-7.7942,0;-4,-8.6603,0;.5,0,0;-.067,-1.116,0;-.933,-.616,0;-.25,2.1651,0;-1,.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-4.5801,0;-2.933,-4.0801,0;
Duplicates	ChEBI19143_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19143_t1.sdf