CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186839 (101326)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey BLVGMDACRQJPKY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

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 5.05

logP 5.8845

PSA 37.3

MR 89.4638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.49627

PM7_Total_Energy_ev -3234.75003

PM7_Electronic_Energy_ev -23327.26638

PM7_Dipole_Debye 1.89469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 379.33

PM7_COSMO_Volue_cubic_ang 423.43

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 10.294

PM7_Global_Hardness_ev 5.147

PM7_Global_Softness_ev 0.19428793471925393

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.28675

PM7_Electrophilicity_ev 1.8356721391101614

OPENEYE_Name (10~{E},14~{E})-octadeca-10,14-dienoic acid

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

Canonical_SMILES CCC/C=C/CC/C=C/CCCCCCCCC(=O)O

InChI 1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,8-9H,2-3,6-7,10-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,8-9H,2-3,6-7,10-17H2,1H3,(H,19,20)/b5-4+,9-8+

AuxInfo 1/1/N:6,12,9,3,1,7,8,2,4,10,13,15,17,18,16,14,11,5,19,20/E:(19,20)/F:6,12,9,3,1,7,8,2,4,10,13,15,17,18,16,14,11,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2s7;s3;s4;s5;s6s9;s10;s11;s13;s14;s15;s16s17;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;s17;s17;s18;s18;s20;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;-5.5,11.2583,0;1,-3.4641,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;-5,10.3923,0;.5,-2.5981,0;-2,5.1962,0;-4.5,9.5263,0;-2.5,6.0622,0;-4,8.6603,0;-3,6.9282,0;-3.5,7.7942,0;-5,12.1244,0;-6.5,11.2583,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.433,-1.9821,0;.433,-1.4821,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.567,10.6423,0;-5.433,10.1423,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.067,9.7763,0;-4.933,9.2763,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.067,8.0442,0;-3.933,7.5442,0;-6.75,11.6913,0;

Duplicates ChEBI186839;ChEBI186883

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186839.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	BLVGMDACRQJPKY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
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	5.05
logP	5.8845
PSA	37.3
MR	89.4638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.49627
PM7_Total_Energy_ev	-3234.75003
PM7_Electronic_Energy_ev	-23327.26638
PM7_Dipole_Debye	1.89469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	379.33
PM7_COSMO_Volue_cubic_ang	423.43
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	10.294
PM7_Global_Hardness_ev	5.147
PM7_Global_Softness_ev	0.19428793471925393
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.28675
PM7_Electrophilicity_ev	1.8356721391101614
OPENEYE_Name	(10~{E},14~{E})-octadeca-10,14-dienoic acid
SMILES	C(=CCCC)CCC=CCCCCCCCCC(=O)O
Canonical_SMILES	CCC/C=C/CC/C=C/CCCCCCCCC(=O)O
InChI	1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,8-9H,2-3,6-7,10-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,8-9H,2-3,6-7,10-17H2,1H3,(H,19,20)/b5-4+,9-8+
AuxInfo	1/1/N:6,12,9,3,1,7,8,2,4,10,13,15,17,18,16,14,11,5,19,20/E:(19,20)/F:6,12,9,3,1,7,8,2,4,10,13,15,17,18,16,14,11,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2s7;s3;s4;s5;s6s9;s10;s11;s13;s14;s15;s16s17;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;s17;s17;s18;s18;s20;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;-5.5,11.2583,0;1,-3.4641,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;-5,10.3923,0;.5,-2.5981,0;-2,5.1962,0;-4.5,9.5263,0;-2.5,6.0622,0;-4,8.6603,0;-3,6.9282,0;-3.5,7.7942,0;-5,12.1244,0;-6.5,11.2583,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.433,-1.9821,0;.433,-1.4821,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.567,10.6423,0;-5.433,10.1423,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.067,9.7763,0;-4.933,9.2763,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.067,8.0442,0;-3.933,7.5442,0;-6.75,11.6913,0;
Duplicates	ChEBI186839;ChEBI186883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186839.sdf