CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13854 (11660)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey VZCCETWTMQHEPK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 17

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 4.8

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.77389

PM7_Total_Energy_ev -3206.86707

PM7_Electronic_Energy_ev -25279.44266

PM7_Dipole_Debye 1.9908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 333.52

PM7_COSMO_Volue_cubic_ang 409.4

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 10.205

PM7_Global_Hardness_ev 5.1025

PM7_Global_Softness_ev 0.19598236158745713

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -1.275625

PM7_Electrophilicity_ev 1.7887561244487995

OPENEYE_Name (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoic acid

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=O)O

InChI 1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-

AuxInfo 1/1/N:8,14,18,16,12,6,4,10,2,1,9,3,5,11,15,17,13,7,19,20/E:(19,20)/F:8,14,18,16,12,6,4,10,2,1,9,3,5,11,15,17,13,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-3,6.9282,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-2.5,6.0622,0;-1,-5.1962,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-1.5,-4.3301,0;-2.5,7.7942,0;-4,6.9282,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4.25,7.3612,0;

Duplicates DB13854

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13854.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13854.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13854.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	VZCCETWTMQHEPK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	17
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	4.8
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.77389
PM7_Total_Energy_ev	-3206.86707
PM7_Electronic_Energy_ev	-25279.44266
PM7_Dipole_Debye	1.9908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	333.52
PM7_COSMO_Volue_cubic_ang	409.4
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	10.205
PM7_Global_Hardness_ev	5.1025
PM7_Global_Softness_ev	0.19598236158745713
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-1.275625
PM7_Electrophilicity_ev	1.7887561244487995
OPENEYE_Name	(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoic acid
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)O
InChI	1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
AuxInfo	1/1/N:8,14,18,16,12,6,4,10,2,1,9,3,5,11,15,17,13,7,19,20/E:(19,20)/F:8,14,18,16,12,6,4,10,2,1,9,3,5,11,15,17,13,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-3,6.9282,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-2.5,6.0622,0;-1,-5.1962,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-1.5,-4.3301,0;-2.5,7.7942,0;-4,6.9282,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4.25,7.3612,0;
Duplicates	DB13854
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13854.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13854.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13854.sdf