CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179330 (95336)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey JZLCLHMKXWJMOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 9

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 4.76

logP 4.2464

PSA 26.3

MR 70.223

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.3921

PM7_Total_Energy_ev -2662.36084

PM7_Electronic_Energy_ev -17236.96487

PM7_Dipole_Debye 1.81351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev 0.075

PM7_COSMO_Area_square_ang 317.57

PM7_COSMO_Volue_cubic_ang 328.34

PM7_Electron_Affinity_ev -0.075

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 10.253

PM7_Global_Hardness_ev 5.1265

PM7_Global_Softness_ev 0.19506485906563933

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.281625

PM7_Electrophilicity_ev 2.488798619916122

OPENEYE_Name methyl (~{Z})-3-methyldodec-2-enoate

SMILES C(=C(C)CCCCCCCCC)C(=O)OC

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

InChI 1/C14H26O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h12H,4-11H2,1-3H3

InChI_3D 1S/C14H26O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h12H,4-11H2,1-3H3/b13-12-

AuxInfo 1/0/N:5,4,6,8,10,12,14,13,11,9,7,1,2,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;s2;s5;s7;s8;s9;s10;s11;s12s13;d3;s3s6;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;4,-8.6603,0;1,1.7321,0;0,-1.7321,0;3.5,-7.7942,0;.5,-2.5981,0;3,-6.9282,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;3.567,-8.9103,0;4.433,-8.4103,0;4.25,-9.0933,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.433,-1.9821,0;.433,-1.4821,0;3.933,-7.5442,0;3.067,-8.0442,0;.067,-2.8481,0;.933,-2.3481,0;3.433,-6.6782,0;2.567,-7.1782,0;.567,-3.7141,0;1.433,-3.2141,0;2.933,-5.8122,0;2.067,-6.3122,0;1.067,-4.5801,0;1.933,-4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;

Duplicates ChEBI179330

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179330.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	JZLCLHMKXWJMOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	9
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	4.76
logP	4.2464
PSA	26.3
MR	70.223
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.3921
PM7_Total_Energy_ev	-2662.36084
PM7_Electronic_Energy_ev	-17236.96487
PM7_Dipole_Debye	1.81351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	0.075
PM7_COSMO_Area_square_ang	317.57
PM7_COSMO_Volue_cubic_ang	328.34
PM7_Electron_Affinity_ev	-0.075
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	10.253
PM7_Global_Hardness_ev	5.1265
PM7_Global_Softness_ev	0.19506485906563933
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.281625
PM7_Electrophilicity_ev	2.488798619916122
OPENEYE_Name	methyl (~{Z})-3-methyldodec-2-enoate
SMILES	C(=C(C)CCCCCCCCC)C(=O)OC
Canonical_SMILES	CCCCCCCCC/C(=CC(=O)OC)/C
InChI	1/C14H26O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h12H,4-11H2,1-3H3
InChI_3D	1S/C14H26O2/c1-4-5-6-7-8-9-10-11-13(2)12-14(15)16-3/h12H,4-11H2,1-3H3/b13-12-
AuxInfo	1/0/N:5,4,6,8,10,12,14,13,11,9,7,1,2,3,15,16/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;s2;s5;s7;s8;s9;s10;s11;s12s13;d3;s3s6;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;4,-8.6603,0;1,1.7321,0;0,-1.7321,0;3.5,-7.7942,0;.5,-2.5981,0;3,-6.9282,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;3.567,-8.9103,0;4.433,-8.4103,0;4.25,-9.0933,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.433,-1.9821,0;.433,-1.4821,0;3.933,-7.5442,0;3.067,-8.0442,0;.067,-2.8481,0;.933,-2.3481,0;3.433,-6.6782,0;2.567,-7.1782,0;.567,-3.7141,0;1.433,-3.2141,0;2.933,-5.8122,0;2.067,-6.3122,0;1.067,-4.5801,0;1.933,-4.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;
Duplicates	ChEBI179330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179330.sdf