CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179348 (95348)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey TXLBQXBKSSATFT-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.5481

PSA 37.3

MR 70.7098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.94531

PM7_Total_Energy_ev -2662.56927

PM7_Electronic_Energy_ev -16671.86228

PM7_Dipole_Debye 1.68512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev 0.796

PM7_COSMO_Area_square_ang 319.98

PM7_COSMO_Volue_cubic_ang 331.36

PM7_Electron_Affinity_ev -0.796

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 10.498

PM7_Global_Hardness_ev 5.249

PM7_Global_Softness_ev 0.19051247856734616

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.31225

PM7_Electrophilicity_ev 1.8888558773099637

OPENEYE_Name (~{Z})-tetradec-8-enoic acid

SMILES C(=CCCCCCCC(=O)O)CCCCC

Canonical_SMILES CCCCC/C=CCCCCCCC(=O)O

InChI 1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7H,2-5,8-13H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7H,2-5,8-13H2,1H3,(H,15,16)/b7-6-

AuxInfo 1/1/N:4,8,12,9,5,1,2,6,10,13,14,11,7,3,15,16/E:(15,16)/F:4,8,12,9,5,1,2,6,10,13,14,11,7,3,16,15/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11s13;d3;s3;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;s16;/rC:;-.5,-.866,0;3,-6.9282,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;2.5,-6.0622,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2,-5.1962,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2.5,-7.7942,0;4,-6.9282,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;4.25,-7.3612,0;

Duplicates ChEBI179348

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179348.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	TXLBQXBKSSATFT-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.5481
PSA	37.3
MR	70.7098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.94531
PM7_Total_Energy_ev	-2662.56927
PM7_Electronic_Energy_ev	-16671.86228
PM7_Dipole_Debye	1.68512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	0.796
PM7_COSMO_Area_square_ang	319.98
PM7_COSMO_Volue_cubic_ang	331.36
PM7_Electron_Affinity_ev	-0.796
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	10.498
PM7_Global_Hardness_ev	5.249
PM7_Global_Softness_ev	0.19051247856734616
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.31225
PM7_Electrophilicity_ev	1.8888558773099637
OPENEYE_Name	(~{Z})-tetradec-8-enoic acid
SMILES	C(=CCCCCCCC(=O)O)CCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCC(=O)O
InChI	1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7H,2-5,8-13H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7H,2-5,8-13H2,1H3,(H,15,16)/b7-6-
AuxInfo	1/1/N:4,8,12,9,5,1,2,6,10,13,14,11,7,3,15,16/E:(15,16)/F:4,8,12,9,5,1,2,6,10,13,14,11,7,3,16,15/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8s9;s10;s11s13;d3;s3;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;s16;/rC:;-.5,-.866,0;3,-6.9282,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;2.5,-6.0622,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;2,-5.1962,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2.5,-7.7942,0;4,-6.9282,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;4.25,-7.3612,0;
Duplicates	ChEBI179348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179348.sdf