CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195345 (108467)

Formula C₁₆H₂₈O₂

MW 252.4

InChIKey JUJFDIPCFOEZKC-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 15

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 4.06

logP 5.1043

PSA 37.3

MR 79.8498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.08754

PM7_Total_Energy_ev -2934.71292

PM7_Electronic_Energy_ev -21359.48847

PM7_Dipole_Debye 2.07095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 319.52

PM7_COSMO_Volue_cubic_ang 375.65

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 10.507

PM7_Global_Hardness_ev 5.2535

PM7_Global_Softness_ev 0.19034929094889122

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.313375

PM7_Electrophilicity_ev 1.8640002141429524

OPENEYE_Name (6~{Z},13~{Z})-hexadeca-6,13-dienoic acid

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

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

InChI 1/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,10-11H,2,5-9,12-15H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,10-11H,2,5-9,12-15H2,1H3,(H,17,18)/b4-3-,11-10-

AuxInfo 1/1/N:6,7,1,2,8,13,16,14,10,4,3,9,12,15,11,5,17,18/E:(17,18)/F:6,7,1,2,8,13,16,14,10,4,3,9,12,15,11,5,18,17/rA:46nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s6;s2;s3;s4;s5;s9;s8;s10;s11s12;s13s14;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.5,-.866,0;2,-6.9282,0;2.5,-6.0622,0;4.5,-11.2583,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;2.5,-7.7942,0;2,-5.1962,0;4,-10.3923,0;3,-8.6603,0;.5,-2.5981,0;1.5,-4.3301,0;3.5,-9.5263,0;1,-3.4641,0;4,-12.1244,0;5.5,-11.2583,0;.5,0,0;-1,-.866,0;1.5,-6.9282,0;3,-6.0622,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.933,-7.5442,0;2.067,-8.0442,0;1.567,-5.4462,0;2.433,-4.9462,0;3.567,-10.6423,0;4.433,-10.1423,0;3.433,-8.4103,0;2.567,-8.9103,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;5.75,-11.6913,0;

Duplicates ChEBI195345

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195345.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195345.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195345.sdf

Formula	C₁₆H₂₈O₂
MW	252.4
InChIKey	JUJFDIPCFOEZKC-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	15
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	4.06
logP	5.1043
PSA	37.3
MR	79.8498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.08754
PM7_Total_Energy_ev	-2934.71292
PM7_Electronic_Energy_ev	-21359.48847
PM7_Dipole_Debye	2.07095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	319.52
PM7_COSMO_Volue_cubic_ang	375.65
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	10.507
PM7_Global_Hardness_ev	5.2535
PM7_Global_Softness_ev	0.19034929094889122
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.313375
PM7_Electrophilicity_ev	1.8640002141429524
OPENEYE_Name	(6~{Z},13~{Z})-hexadeca-6,13-dienoic acid
SMILES	C(=CCCCCCC=CCCCCC(=O)O)CC
Canonical_SMILES	CC/C=CCCCCC/C=CCCCCC(=O)O
InChI	1/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,10-11H,2,5-9,12-15H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,10-11H,2,5-9,12-15H2,1H3,(H,17,18)/b4-3-,11-10-
AuxInfo	1/1/N:6,7,1,2,8,13,16,14,10,4,3,9,12,15,11,5,17,18/E:(17,18)/F:6,7,1,2,8,13,16,14,10,4,3,9,12,15,11,5,18,17/rA:46nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s6;s2;s3;s4;s5;s9;s8;s10;s11s12;s13s14;d5;s5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:;-.5,-.866,0;2,-6.9282,0;2.5,-6.0622,0;4.5,-11.2583,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;2.5,-7.7942,0;2,-5.1962,0;4,-10.3923,0;3,-8.6603,0;.5,-2.5981,0;1.5,-4.3301,0;3.5,-9.5263,0;1,-3.4641,0;4,-12.1244,0;5.5,-11.2583,0;.5,0,0;-1,-.866,0;1.5,-6.9282,0;3,-6.0622,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.933,-7.5442,0;2.067,-8.0442,0;1.567,-5.4462,0;2.433,-4.9462,0;3.567,-10.6423,0;4.433,-10.1423,0;3.433,-8.4103,0;2.567,-8.9103,0;.933,-2.3481,0;.067,-2.8481,0;1.067,-4.5801,0;1.933,-4.0801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;5.75,-11.6913,0;
Duplicates	ChEBI195345
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195345.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195345.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195345.sdf