CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32370 (10270)

Formula C₁₄H₂₅O₂

MW 225.35

InChIKey YWWVWXASSLXJHU-JGPBUCRCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.5481

PSA 37.3

MR 70.7098

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.25289

PM7_Total_Energy_ev -2650.43152

PM7_Electronic_Energy_ev -16357.22257

PM7_Dipole_Debye 33.03555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.323

PM7_LUMO_Energy_ev 2.575

PM7_COSMO_Area_square_ang 319.93

PM7_COSMO_Volue_cubic_ang 330.31

PM7_Electron_Affinity_ev -2.575

PM7_Ionization_Energy_ev 4.323

PM7_Energy_Gap_ev 6.898

PM7_Global_Hardness_ev 3.449

PM7_Global_Softness_ev 0.2899391127863149

PM7_Chemical_Potential_ev -0.874

PM7_Electronigativity_ev 0.874

PM7_Back_Donation_Energy_ev -0.86225

PM7_Electrophilicity_ev 0.11073876485937953

OPENEYE_Name (~{Z})-tetradec-9-enoate

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

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)O

InChI 1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/fC14H25O2/q-1

InChI_3D 1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-

AuxInfo 1/1/N:4,8,9,5,1,2,6,10,12,14,13,11,7,3,15,16/E:(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s8;s6;s7;s10;s11;s12s13;s3;d3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;4.5,-7.7942,0;3,-8.6603,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;

Duplicates ChEBI32370

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32370.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32370.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32370.sdf

Formula	C₁₄H₂₅O₂
MW	225.35
InChIKey	YWWVWXASSLXJHU-JGPBUCRCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.5481
PSA	37.3
MR	70.7098
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.25289
PM7_Total_Energy_ev	-2650.43152
PM7_Electronic_Energy_ev	-16357.22257
PM7_Dipole_Debye	33.03555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.323
PM7_LUMO_Energy_ev	2.575
PM7_COSMO_Area_square_ang	319.93
PM7_COSMO_Volue_cubic_ang	330.31
PM7_Electron_Affinity_ev	-2.575
PM7_Ionization_Energy_ev	4.323
PM7_Energy_Gap_ev	6.898
PM7_Global_Hardness_ev	3.449
PM7_Global_Softness_ev	0.2899391127863149
PM7_Chemical_Potential_ev	-0.874
PM7_Electronigativity_ev	0.874
PM7_Back_Donation_Energy_ev	-0.86225
PM7_Electrophilicity_ev	0.11073876485937953
OPENEYE_Name	(~{Z})-tetradec-9-enoate
SMILES	C(=CCCCCCCCC(=O)[O-])CCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)O
InChI	1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/fC14H25O2/q-1
InChI_3D	1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-
AuxInfo	1/1/N:4,8,9,5,1,2,6,10,12,14,13,11,7,3,15,16/E:(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5s8;s6;s7;s10;s11;s12s13;s3;d3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.5,-.866,0;3.5,-7.7942,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;4.5,-7.7942,0;3,-8.6603,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;
Duplicates	ChEBI32370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32370.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32370.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32370.sdf