CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37271 (12037)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey IBYFOBGPNPINBU-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 4.95

logP 4.5481

PSA 37.3

MR 70.7098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.34941

PM7_Total_Energy_ev -2662.60598

PM7_Electronic_Energy_ev -16268.92702

PM7_Dipole_Debye 2.58266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.736

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 326.01

PM7_COSMO_Volue_cubic_ang 329.39

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 10.736

PM7_Energy_Gap_ev 10.451

PM7_Global_Hardness_ev 5.2255

PM7_Global_Softness_ev 0.1913692469620132

PM7_Chemical_Potential_ev -5.5105

PM7_Electronigativity_ev 5.5105

PM7_Back_Donation_Energy_ev -1.306375

PM7_Electrophilicity_ev 2.905521983542245

OPENEYE_Name (~{E})-tetradec-2-enoic acid

SMILES C(=CCCCCCCCCCCC)C(=O)O

Canonical_SMILES CCCCCCCCCCC/C=C/C(=O)O

InChI 1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(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/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+

AuxInfo 1/1/N:4,6,8,10,12,14,13,11,9,7,5,2,1,3,15,16/E:(15,16)/F:4,6,8,10,12,14,13,11,9,7,5,2,1,3,16,15/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;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;-.5,.866,0;5,-10.3923,0;0,-1.7321,0;4.5,-9.5263,0;.5,-2.5981,0;4,-8.6603,0;1,-3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;4.567,-10.6423,0;5.433,-10.1423,0;5.25,-10.8253,0;-.433,-1.9821,0;.433,-1.4821,0;4.933,-9.2763,0;4.067,-9.7763,0;.067,-2.8481,0;.933,-2.3481,0;4.433,-8.4103,0;3.567,-8.9103,0;.567,-3.7141,0;1.433,-3.2141,0;3.933,-7.5442,0;3.067,-8.0442,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-.25,2.1651,0;

Duplicates ChEBI37271;ChEBI61366;ChEBI87147

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37271.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37271.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37271.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	IBYFOBGPNPINBU-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	4.95
logP	4.5481
PSA	37.3
MR	70.7098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.34941
PM7_Total_Energy_ev	-2662.60598
PM7_Electronic_Energy_ev	-16268.92702
PM7_Dipole_Debye	2.58266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.736
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	326.01
PM7_COSMO_Volue_cubic_ang	329.39
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	10.736
PM7_Energy_Gap_ev	10.451
PM7_Global_Hardness_ev	5.2255
PM7_Global_Softness_ev	0.1913692469620132
PM7_Chemical_Potential_ev	-5.5105
PM7_Electronigativity_ev	5.5105
PM7_Back_Donation_Energy_ev	-1.306375
PM7_Electrophilicity_ev	2.905521983542245
OPENEYE_Name	(~{E})-tetradec-2-enoic acid
SMILES	C(=CCCCCCCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCCCCCC/C=C/C(=O)O
InChI	1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(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/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+
AuxInfo	1/1/N:4,6,8,10,12,14,13,11,9,7,5,2,1,3,15,16/E:(15,16)/F:4,6,8,10,12,14,13,11,9,7,5,2,1,3,16,15/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;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;-.5,.866,0;5,-10.3923,0;0,-1.7321,0;4.5,-9.5263,0;.5,-2.5981,0;4,-8.6603,0;1,-3.4641,0;3.5,-7.7942,0;1.5,-4.3301,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;4.567,-10.6423,0;5.433,-10.1423,0;5.25,-10.8253,0;-.433,-1.9821,0;.433,-1.4821,0;4.933,-9.2763,0;4.067,-9.7763,0;.067,-2.8481,0;.933,-2.3481,0;4.433,-8.4103,0;3.567,-8.9103,0;.567,-3.7141,0;1.433,-3.2141,0;3.933,-7.5442,0;3.067,-8.0442,0;1.067,-4.5801,0;1.933,-4.0801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.567,-5.4462,0;2.433,-4.9462,0;2.933,-5.8122,0;2.067,-6.3122,0;-.25,2.1651,0;
Duplicates	ChEBI37271;ChEBI61366;ChEBI87147
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37271.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37271.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37271.sdf