CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38388 (12312)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey STPHBDZEVRWTQO-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 5.21

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.30218

PM7_Total_Energy_ev -3207.12114

PM7_Electronic_Energy_ev -21521.72646

PM7_Dipole_Debye 1.89478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 392.4

PM7_COSMO_Volue_cubic_ang 404.51

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 9.182

PM7_Global_Hardness_ev 4.591

PM7_Global_Softness_ev 0.21781746896101067

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -1.14775

PM7_Electrophilicity_ev 2.087441080374646

OPENEYE_Name (9~{E},11~{E},14~{E})-octadeca-9,11,14-trienoic acid

SMILES C(=CCC=CCCC)C=CCCCCCCCC(=O)O

Canonical_SMILES CCC/C=C/C/C=C/C=C/CCCCCCCC(=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/h4-5,7-10H,2-3,6,11-17H2,1H3,(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/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/b5-4+,8-7+,10-9+

AuxInfo 1/1/N:8,13,11,6,5,9,3,1,2,4,10,14,16,18,17,15,12,7,19,20/E:(19,20)/F:8,13,11,6,5,9,3,1,2,4,10,14,16,18,17,15,12,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3s5;s4;s6;s7;s8s11;s10;s12;s14;s15;s16s17;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;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,2.5981,0;-4,-8.6603,0;3,5.1962,0;0,1.7321,0;-.5,-2.5981,0;2,3.4641,0;-3.5,-7.7942,0;2.5,4.3301,0;-1,-3.4641,0;-3,-6.9282,0;-1.5,-4.3301,0;-2.5,-6.0622,0;-2,-5.1962,0;-5,-8.6603,0;-3.5,-9.5263,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.25,3.0311,0;1.75,2.1651,0;2.567,5.4462,0;3.433,4.9462,0;3.25,5.6292,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;1.567,3.7141,0;2.433,3.2141,0;-3.933,-7.5442,0;-3.067,-8.0442,0;2.933,4.0801,0;2.067,4.5801,0;-.567,-3.7141,0;-1.433,-3.2141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-3.75,-9.9593,0;

Duplicates ChEBI38388;ChEBI38389

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38388.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	STPHBDZEVRWTQO-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	5.21
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.30218
PM7_Total_Energy_ev	-3207.12114
PM7_Electronic_Energy_ev	-21521.72646
PM7_Dipole_Debye	1.89478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	392.4
PM7_COSMO_Volue_cubic_ang	404.51
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	9.182
PM7_Global_Hardness_ev	4.591
PM7_Global_Softness_ev	0.21781746896101067
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-1.14775
PM7_Electrophilicity_ev	2.087441080374646
OPENEYE_Name	(9~{E},11~{E},14~{E})-octadeca-9,11,14-trienoic acid
SMILES	C(=CCC=CCCC)C=CCCCCCCCC(=O)O
Canonical_SMILES	CCC/C=C/C/C=C/C=C/CCCCCCCC(=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/h4-5,7-10H,2-3,6,11-17H2,1H3,(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/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/b5-4+,8-7+,10-9+
AuxInfo	1/1/N:8,13,11,6,5,9,3,1,2,4,10,14,16,18,17,15,12,7,19,20/E:(19,20)/F:8,13,11,6,5,9,3,1,2,4,10,14,16,18,17,15,12,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3s5;s4;s6;s7;s8s11;s10;s12;s14;s15;s16s17;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;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,2.5981,0;-4,-8.6603,0;3,5.1962,0;0,1.7321,0;-.5,-2.5981,0;2,3.4641,0;-3.5,-7.7942,0;2.5,4.3301,0;-1,-3.4641,0;-3,-6.9282,0;-1.5,-4.3301,0;-2.5,-6.0622,0;-2,-5.1962,0;-5,-8.6603,0;-3.5,-9.5263,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.25,3.0311,0;1.75,2.1651,0;2.567,5.4462,0;3.433,4.9462,0;3.25,5.6292,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;1.567,3.7141,0;2.433,3.2141,0;-3.933,-7.5442,0;-3.067,-8.0442,0;2.933,4.0801,0;2.067,4.5801,0;-.567,-3.7141,0;-1.433,-3.2141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-3.75,-9.9593,0;
Duplicates	ChEBI38388;ChEBI38389
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38388.sdf