CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38396 (12315)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey IHBRXZJPXHXMCN-LILDFLRNNA-N

Entry_Date 2023-11-01

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 1

XLogP3 0

XLogP 7.25

logP 5.6495

PSA 37.3

MR 88.1698

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.79166

PM7_Total_Energy_ev -3205.22422

PM7_Electronic_Energy_ev -24800.19225

PM7_Dipole_Debye 1.68758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.145

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 341.94

PM7_COSMO_Volue_cubic_ang 414.04

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 8.145

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 2.491280426765016

OPENEYE_Name (16~{E})-octadeca-5,6,16-trienoic acid

SMILES C(=CCCCC(=O)O)=CCCCCCCCCC=CC

Canonical_SMILES C/C=C/CCCCCCCCC=C=CCCCC(=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/h2-3,12,14H,4-11,15-17H2,1H3,(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/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+

AuxInfo 1/1/N:7,4,5,10,14,16,18,17,15,13,9,3,1,2,8,12,11,6,19,20/E:(19,20)/F:7,4,5,10,14,16,18,17,15,13,9,3,1,2,8,12,11,6,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;;s4;s2;s3;s5;s6;s8s11;s9;s10;s13;s14;s15;s16s17;d6;s6;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;1,0,0;-1,0,0;-5,-8.6603,0;-5.5,-7.7942,0;3,3.4641,0;-5.5,-9.5263,0;1.5,.866,0;-1.5,-.866,0;-5,-6.9282,0;2.5,2.5981,0;2,1.7321,0;-2,-1.7321,0;-4.5,-6.0622,0;-2.5,-2.5981,0;-4,-5.1962,0;-3,-3.4641,0;-3.5,-4.3301,0;4,3.4641,0;2.5,4.3301,0;1.25,-.433,0;-1.25,.433,0;-4.5,-8.6603,0;-6,-7.7942,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;1.067,1.116,0;1.933,.616,0;-1.067,-1.116,0;-1.933,-.616,0;-4.567,-7.1782,0;-5.433,-6.6782,0;2.933,2.3481,0;2.067,2.8481,0;1.567,1.9821,0;2.433,1.4821,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-4.067,-6.3122,0;-4.933,-5.8122,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-3.933,-4.0801,0;-3.067,-4.5801,0;2.75,4.7631,0;

Duplicates ChEBI38396;ChEBI38403;ChEBI38413

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38396.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38396.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38396.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	IHBRXZJPXHXMCN-LILDFLRNNA-N
Entry_Date	2023-11-01
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	1
XLogP3	0
XLogP	7.25
logP	5.6495
PSA	37.3
MR	88.1698
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.79166
PM7_Total_Energy_ev	-3205.22422
PM7_Electronic_Energy_ev	-24800.19225
PM7_Dipole_Debye	1.68758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.145
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	341.94
PM7_COSMO_Volue_cubic_ang	414.04
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	8.145
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	2.491280426765016
OPENEYE_Name	(16~{E})-octadeca-5,6,16-trienoic acid
SMILES	C(=CCCCC(=O)O)=CCCCCCCCCC=CC
Canonical_SMILES	C/C=C/CCCCCCCCC=C=CCCCC(=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/h2-3,12,14H,4-11,15-17H2,1H3,(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/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+
AuxInfo	1/1/N:7,4,5,10,14,16,18,17,15,13,9,3,1,2,8,12,11,6,19,20/E:(19,20)/F:7,4,5,10,14,16,18,17,15,13,9,3,1,2,8,12,11,6,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;;s4;s2;s3;s5;s6;s8s11;s9;s10;s13;s14;s15;s16s17;d6;s6;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;1,0,0;-1,0,0;-5,-8.6603,0;-5.5,-7.7942,0;3,3.4641,0;-5.5,-9.5263,0;1.5,.866,0;-1.5,-.866,0;-5,-6.9282,0;2.5,2.5981,0;2,1.7321,0;-2,-1.7321,0;-4.5,-6.0622,0;-2.5,-2.5981,0;-4,-5.1962,0;-3,-3.4641,0;-3.5,-4.3301,0;4,3.4641,0;2.5,4.3301,0;1.25,-.433,0;-1.25,.433,0;-4.5,-8.6603,0;-6,-7.7942,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;1.067,1.116,0;1.933,.616,0;-1.067,-1.116,0;-1.933,-.616,0;-4.567,-7.1782,0;-5.433,-6.6782,0;2.933,2.3481,0;2.067,2.8481,0;1.567,1.9821,0;2.433,1.4821,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-4.067,-6.3122,0;-4.933,-5.8122,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-3.933,-4.0801,0;-3.067,-4.5801,0;2.75,4.7631,0;
Duplicates	ChEBI38396;ChEBI38403;ChEBI38413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38396.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38396.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38396.sdf