CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179349 (95349)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey KYQLBACAKNAOOC-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 4.54

logP 4.5481

PSA 37.3

MR 70.7098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.46785

PM7_Total_Energy_ev -2662.60992

PM7_Electronic_Energy_ev -16266.68048

PM7_Dipole_Debye 1.9801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.049

PM7_LUMO_Energy_ev 0.712

PM7_COSMO_Area_square_ang 326.56

PM7_COSMO_Volue_cubic_ang 329.79

PM7_Electron_Affinity_ev -0.712

PM7_Ionization_Energy_ev 10.049

PM7_Energy_Gap_ev 10.761

PM7_Global_Hardness_ev 5.3805

PM7_Global_Softness_ev 0.18585633305454882

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.345125

PM7_Electrophilicity_ev 2.025359376452003

OPENEYE_Name (~{E})-tetradec-3-enoic acid

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

Canonical_SMILES CCCCCCCCCC/C=C/CC(=O)O

InChI 1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h11-12H,2-10,13H2,1H3,(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/h11-12H,2-10,13H2,1H3,(H,15,16)/b12-11+

AuxInfo 1/1/N:4,7,9,11,13,14,12,10,8,6,2,1,5,3,15,16/E:(15,16)/F:4,7,9,11,13,14,12,10,8,6,2,1,5,3,16,15/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;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;-1,1.7321,0;4.5,-9.5263,0;-.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;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.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;-2.25,2.1651,0;

Duplicates ChEBI179349

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179349.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179349.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179349.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	KYQLBACAKNAOOC-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	4.54
logP	4.5481
PSA	37.3
MR	70.7098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.46785
PM7_Total_Energy_ev	-2662.60992
PM7_Electronic_Energy_ev	-16266.68048
PM7_Dipole_Debye	1.9801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.049
PM7_LUMO_Energy_ev	0.712
PM7_COSMO_Area_square_ang	326.56
PM7_COSMO_Volue_cubic_ang	329.79
PM7_Electron_Affinity_ev	-0.712
PM7_Ionization_Energy_ev	10.049
PM7_Energy_Gap_ev	10.761
PM7_Global_Hardness_ev	5.3805
PM7_Global_Softness_ev	0.18585633305454882
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.345125
PM7_Electrophilicity_ev	2.025359376452003
OPENEYE_Name	(~{E})-tetradec-3-enoic acid
SMILES	C(=CCCCCCCCCCC)CC(=O)O
Canonical_SMILES	CCCCCCCCCC/C=C/CC(=O)O
InChI	1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h11-12H,2-10,13H2,1H3,(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/h11-12H,2-10,13H2,1H3,(H,15,16)/b12-11+
AuxInfo	1/1/N:4,7,9,11,13,14,12,10,8,6,2,1,5,3,15,16/E:(15,16)/F:4,7,9,11,13,14,12,10,8,6,2,1,5,3,16,15/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;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;-1,1.7321,0;4.5,-9.5263,0;-.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;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.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;-2.25,2.1651,0;
Duplicates	ChEBI179349
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179349.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179349.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179349.sdf