CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180098_s0 (96028)

Formula C₁₄H₂₆O₃

MW 242.36

InChIKey WFGNXJKDTYRJEV-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 10

Chiral_Centers 1

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 3.67

logP 3.5189

PSA 57.53

MR 71.8716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.84813

PM7_Total_Energy_ev -2957.7306

PM7_Electronic_Energy_ev -18187.69271

PM7_Dipole_Debye 0.81888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.502

PM7_LUMO_Energy_ev 0.624

PM7_COSMO_Area_square_ang 334.29

PM7_COSMO_Volue_cubic_ang 343.85

PM7_Electron_Affinity_ev -0.624

PM7_Ionization_Energy_ev 10.502

PM7_Energy_Gap_ev 11.126

PM7_Global_Hardness_ev 5.563

PM7_Global_Softness_ev 0.17975912277548087

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -1.39075

PM7_Electrophilicity_ev 2.1924969440949127

OPENEYE_Name (12~{S})-12-hydroxytetradec-13-enoic acid

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

Canonical_SMILES C=C[C@H](CCCCCCCCCCC(=O)O)O

InChI 1/C14H26O3/c1-2-13(15)11-9-7-5-3-4-6-8-10-12-14(16)17/h2,13,15H,1,3-12H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H26O3/c1-2-13(15)11-9-7-5-3-4-6-8-10-12-14(16)17/h2,13,15H,1,3-12H2,(H,16,17)/t13-/m1/s1

AuxInfo 1/1/N:1,2,9,8,10,7,11,6,12,5,13,4,14,3,17,15,16/E:(16,17)/F:1,2,9,8,10,7,11,6,12,5,13,4,14,3,17,16,15/rA:43cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;d3;s3;s14;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:;1,0,0;7,10.3923,0;6.5,9.5263,0;6,8.6603,0;5.5,7.7942,0;5,6.9282,0;4.5,6.0622,0;4,5.1962,0;3.5,4.3301,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;6.5,11.2583,0;8,10.3923,0;2.366,.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;6.067,9.7763,0;6.933,9.2763,0;5.567,8.9103,0;6.433,8.4103,0;5.067,8.0442,0;5.933,7.5442,0;4.567,7.1782,0;5.433,6.6782,0;4.067,6.3122,0;4.933,5.8122,0;3.567,5.4462,0;4.433,4.9462,0;3.067,4.5801,0;3.933,4.0801,0;2.567,3.7141,0;3.433,3.2141,0;2.067,2.8481,0;2.933,2.3481,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;8.25,10.8253,0;2.366,-.134,0;

Duplicates ChEBI180098_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180098_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180098_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180098_s0.sdf

Formula	C₁₄H₂₆O₃
MW	242.36
InChIKey	WFGNXJKDTYRJEV-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	10
Chiral_Centers	1
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	3.67
logP	3.5189
PSA	57.53
MR	71.8716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.84813
PM7_Total_Energy_ev	-2957.7306
PM7_Electronic_Energy_ev	-18187.69271
PM7_Dipole_Debye	0.81888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.502
PM7_LUMO_Energy_ev	0.624
PM7_COSMO_Area_square_ang	334.29
PM7_COSMO_Volue_cubic_ang	343.85
PM7_Electron_Affinity_ev	-0.624
PM7_Ionization_Energy_ev	10.502
PM7_Energy_Gap_ev	11.126
PM7_Global_Hardness_ev	5.563
PM7_Global_Softness_ev	0.17975912277548087
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-1.39075
PM7_Electrophilicity_ev	2.1924969440949127
OPENEYE_Name	(12~{S})-12-hydroxytetradec-13-enoic acid
SMILES	C=CC(CCCCCCCCCCC(=O)O)O
Canonical_SMILES	C=C[C@H](CCCCCCCCCCC(=O)O)O
InChI	1/C14H26O3/c1-2-13(15)11-9-7-5-3-4-6-8-10-12-14(16)17/h2,13,15H,1,3-12H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H26O3/c1-2-13(15)11-9-7-5-3-4-6-8-10-12-14(16)17/h2,13,15H,1,3-12H2,(H,16,17)/t13-/m1/s1
AuxInfo	1/1/N:1,2,9,8,10,7,11,6,12,5,13,4,14,3,17,15,16/E:(16,17)/F:1,2,9,8,10,7,11,6,12,5,13,4,14,3,17,16,15/rA:43cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;d3;s3;s14;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:;1,0,0;7,10.3923,0;6.5,9.5263,0;6,8.6603,0;5.5,7.7942,0;5,6.9282,0;4.5,6.0622,0;4,5.1962,0;3.5,4.3301,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;6.5,11.2583,0;8,10.3923,0;2.366,.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;6.067,9.7763,0;6.933,9.2763,0;5.567,8.9103,0;6.433,8.4103,0;5.067,8.0442,0;5.933,7.5442,0;4.567,7.1782,0;5.433,6.6782,0;4.067,6.3122,0;4.933,5.8122,0;3.567,5.4462,0;4.433,4.9462,0;3.067,4.5801,0;3.933,4.0801,0;2.567,3.7141,0;3.433,3.2141,0;2.067,2.8481,0;2.933,2.3481,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;8.25,10.8253,0;2.366,-.134,0;
Duplicates	ChEBI180098_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180098_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180098_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180098_s0.sdf