CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37273_p0 (12038)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey FWWOMPFHMRPXIH-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 -133.38297

PM7_Total_Energy_ev -2662.59689

PM7_Electronic_Energy_ev -16479.38013

PM7_Dipole_Debye 1.98376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev 0.799

PM7_COSMO_Area_square_ang 322.44

PM7_COSMO_Volue_cubic_ang 332.67

PM7_Electron_Affinity_ev -0.799

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 10.479

PM7_Global_Hardness_ev 5.2395

PM7_Global_Softness_ev 0.190857906288768

PM7_Chemical_Potential_ev -4.4405

PM7_Electronigativity_ev 4.4405

PM7_Back_Donation_Energy_ev -1.309875

PM7_Electrophilicity_ev 1.881671939116328

OPENEYE_Name (~{Z})-tetradec-11-enoic acid

SMILES C(=CCCCCCCCCCC(=O)O)CC

Canonical_SMILES CC/C=CCCCCCCCCCC(=O)O

InChI 1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(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/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3-

AuxInfo 1/1/N:4,5,1,2,6,8,10,12,14,13,11,9,7,3,15,16/E:(15,16)/F:4,5,1,2,6,8,10,12,14,13,11,9,7,3,16,15/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7;s8;s9;s10;s11;s12s13;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;4.5,-9.5263,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;.5,-2.5981,0;3.5,-7.7942,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;4,-10.3923,0;5.5,-9.5263,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;5.75,-9.9593,0;

Duplicates ChEBI37273_p0;ChEBI37274_p0;ChEBI38331_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37273_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37273_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37273_p0.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	FWWOMPFHMRPXIH-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	-133.38297
PM7_Total_Energy_ev	-2662.59689
PM7_Electronic_Energy_ev	-16479.38013
PM7_Dipole_Debye	1.98376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	0.799
PM7_COSMO_Area_square_ang	322.44
PM7_COSMO_Volue_cubic_ang	332.67
PM7_Electron_Affinity_ev	-0.799
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	10.479
PM7_Global_Hardness_ev	5.2395
PM7_Global_Softness_ev	0.190857906288768
PM7_Chemical_Potential_ev	-4.4405
PM7_Electronigativity_ev	4.4405
PM7_Back_Donation_Energy_ev	-1.309875
PM7_Electrophilicity_ev	1.881671939116328
OPENEYE_Name	(~{Z})-tetradec-11-enoic acid
SMILES	C(=CCCCCCCCCCC(=O)O)CC
Canonical_SMILES	CC/C=CCCCCCCCCCC(=O)O
InChI	1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(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/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3-
AuxInfo	1/1/N:4,5,1,2,6,8,10,12,14,13,11,9,7,3,15,16/E:(15,16)/F:4,5,1,2,6,8,10,12,14,13,11,9,7,3,16,15/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7;s8;s9;s10;s11;s12s13;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;4.5,-9.5263,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;.5,-2.5981,0;3.5,-7.7942,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;4,-10.3923,0;5.5,-9.5263,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;5.75,-9.9593,0;
Duplicates	ChEBI37273_p0;ChEBI37274_p0;ChEBI38331_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37273_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37273_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37273_p0.sdf