CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180097 (96027)

Formula C₁₄H₂₆O₃

MW 242.36

InChIKey XVNKMDSYLQAATP-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 14

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.5205

PSA 57.53

MR 71.8716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.00532

PM7_Total_Energy_ev -2957.7023

PM7_Electronic_Energy_ev -20934.78402

PM7_Dipole_Debye 3.77755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev 1.02

PM7_COSMO_Area_square_ang 287.89

PM7_COSMO_Volue_cubic_ang 344.89

PM7_Electron_Affinity_ev -1.02

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 10.797

PM7_Global_Hardness_ev 5.3985

PM7_Global_Softness_ev 0.1852366398073539

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -1.349625

PM7_Electrophilicity_ev 1.7756101000277855

OPENEYE_Name (~{Z})-14-hydroxytetradec-5-enoic acid

SMILES C(=CCCCCCCCCO)CCCC(=O)O

Canonical_SMILES OCCCCCCCC/C=CCCCC(=O)O

InChI 1/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h4,6,15H,1-3,5,7-13H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h4,6,15H,1-3,5,7-13H2,(H,16,17)/b6-4-

AuxInfo 1/1/N:8,5,9,2,10,1,11,4,12,7,13,6,14,3,17,15,16/E:(16,17)/F:8,5,9,2,10,1,11,4,12,7,13,6,14,3,17,16,15/rA:43nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4s6;s5;s8;s9;s10;s11;s12;s13;d3;s3;s14;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;-1.5,4.3301,0;-3,3.4641,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;-3.25,3.8971,0;4.5,-8.6603,0;

Duplicates ChEBI180097

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180097.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180097.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180097.sdf

Formula	C₁₄H₂₆O₃
MW	242.36
InChIKey	XVNKMDSYLQAATP-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	14
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.5205
PSA	57.53
MR	71.8716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.00532
PM7_Total_Energy_ev	-2957.7023
PM7_Electronic_Energy_ev	-20934.78402
PM7_Dipole_Debye	3.77755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	1.02
PM7_COSMO_Area_square_ang	287.89
PM7_COSMO_Volue_cubic_ang	344.89
PM7_Electron_Affinity_ev	-1.02
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	10.797
PM7_Global_Hardness_ev	5.3985
PM7_Global_Softness_ev	0.1852366398073539
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-1.349625
PM7_Electrophilicity_ev	1.7756101000277855
OPENEYE_Name	(~{Z})-14-hydroxytetradec-5-enoic acid
SMILES	C(=CCCCCCCCCO)CCCC(=O)O
Canonical_SMILES	OCCCCCCCC/C=CCCCC(=O)O
InChI	1/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h4,6,15H,1-3,5,7-13H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h4,6,15H,1-3,5,7-13H2,(H,16,17)/b6-4-
AuxInfo	1/1/N:8,5,9,2,10,1,11,4,12,7,13,6,14,3,17,15,16/E:(16,17)/F:8,5,9,2,10,1,11,4,12,7,13,6,14,3,17,16,15/rA:43nCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4s6;s5;s8;s9;s10;s11;s12;s13;d3;s3;s14;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;-1.5,4.3301,0;-3,3.4641,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;-3.25,3.8971,0;4.5,-8.6603,0;
Duplicates	ChEBI180097
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180097.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180097.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180097.sdf