CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187051 (101507)

Formula C₁₈H₃₂O₂

MW 280.45

InChIKey XUJZXUBHXZOWMW-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 16

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 5.94

logP 5.8845

PSA 37.3

MR 89.4638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.04087

PM7_Total_Energy_ev -3234.60581

PM7_Electronic_Energy_ev -21550.31735

PM7_Dipole_Debye 1.80135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev 0.796

PM7_COSMO_Area_square_ang 401.33

PM7_COSMO_Volue_cubic_ang 412.67

PM7_Electron_Affinity_ev -0.796

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 10.536

PM7_Global_Hardness_ev 5.268

PM7_Global_Softness_ev 0.18982536066818528

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.317

PM7_Electrophilicity_ev 1.8981381928625665

OPENEYE_Name (14~{E})-octadeca-14,17-dienoic acid

SMILES C=CCC=CCCCCCCCCCCCCC(=O)O

Canonical_SMILES C=CC/C=C/CCCCCCCCCCCCC(=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/h2,4-5H,1,3,6-17H2,(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/h2,4-5H,1,3,6-17H2,(H,19,20)/b5-4+

AuxInfo 1/1/N:1,2,6,3,4,7,9,11,13,15,17,18,16,14,12,10,8,5,19,20/E:(19,20)/F:1,2,6,3,4,7,9,11,13,15,17,18,16,14,12,10,8,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s2s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d5;s5;s1;s1;s2;s3;s4;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:;1,0,0;2,1.7321,0;3,1.7321,0;9.5,12.9904,0;1.5,.866,0;3.5,2.5981,0;9,12.1244,0;4,3.4641,0;8.5,11.2583,0;4.5,4.3301,0;8,10.3923,0;5,5.1962,0;7.5,9.5263,0;5.5,6.0622,0;7,8.6603,0;6,6.9282,0;6.5,7.7942,0;10.5,12.9904,0;9,13.8564,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.75,2.1651,0;3.25,1.299,0;1.067,1.116,0;1.933,.616,0;3.067,2.8481,0;3.933,2.3481,0;9.433,11.8744,0;8.567,12.3744,0;3.567,3.7141,0;4.433,3.2141,0;8.933,11.0083,0;8.067,11.5083,0;4.067,4.5801,0;4.933,4.0801,0;8.433,10.1423,0;7.567,10.6423,0;4.567,5.4462,0;5.433,4.9462,0;7.933,9.2763,0;7.067,9.7763,0;5.067,6.3122,0;5.933,5.8122,0;7.433,8.4103,0;6.567,8.9103,0;5.567,7.1782,0;6.433,6.6782,0;6.933,7.5442,0;6.067,8.0442,0;9.25,14.2894,0;

Duplicates ChEBI187051

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187051.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187051.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187051.sdf

Formula	C₁₈H₃₂O₂
MW	280.45
InChIKey	XUJZXUBHXZOWMW-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	16
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	5.94
logP	5.8845
PSA	37.3
MR	89.4638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.04087
PM7_Total_Energy_ev	-3234.60581
PM7_Electronic_Energy_ev	-21550.31735
PM7_Dipole_Debye	1.80135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	0.796
PM7_COSMO_Area_square_ang	401.33
PM7_COSMO_Volue_cubic_ang	412.67
PM7_Electron_Affinity_ev	-0.796
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	10.536
PM7_Global_Hardness_ev	5.268
PM7_Global_Softness_ev	0.18982536066818528
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.317
PM7_Electrophilicity_ev	1.8981381928625665
OPENEYE_Name	(14~{E})-octadeca-14,17-dienoic acid
SMILES	C=CCC=CCCCCCCCCCCCCC(=O)O
Canonical_SMILES	C=CC/C=C/CCCCCCCCCCCCC(=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/h2,4-5H,1,3,6-17H2,(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/h2,4-5H,1,3,6-17H2,(H,19,20)/b5-4+
AuxInfo	1/1/N:1,2,6,3,4,7,9,11,13,15,17,18,16,14,12,10,8,5,19,20/E:(19,20)/F:1,2,6,3,4,7,9,11,13,15,17,18,16,14,12,10,8,5,20,19/rA:52nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s2s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d5;s5;s1;s1;s2;s3;s4;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:;1,0,0;2,1.7321,0;3,1.7321,0;9.5,12.9904,0;1.5,.866,0;3.5,2.5981,0;9,12.1244,0;4,3.4641,0;8.5,11.2583,0;4.5,4.3301,0;8,10.3923,0;5,5.1962,0;7.5,9.5263,0;5.5,6.0622,0;7,8.6603,0;6,6.9282,0;6.5,7.7942,0;10.5,12.9904,0;9,13.8564,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.75,2.1651,0;3.25,1.299,0;1.067,1.116,0;1.933,.616,0;3.067,2.8481,0;3.933,2.3481,0;9.433,11.8744,0;8.567,12.3744,0;3.567,3.7141,0;4.433,3.2141,0;8.933,11.0083,0;8.067,11.5083,0;4.067,4.5801,0;4.933,4.0801,0;8.433,10.1423,0;7.567,10.6423,0;4.567,5.4462,0;5.433,4.9462,0;7.933,9.2763,0;7.067,9.7763,0;5.067,6.3122,0;5.933,5.8122,0;7.433,8.4103,0;6.567,8.9103,0;5.567,7.1782,0;6.433,6.6782,0;6.933,7.5442,0;6.067,8.0442,0;9.25,14.2894,0;
Duplicates	ChEBI187051
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187051.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187051.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187051.sdf