CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190317_s0 (104399)

Formula C₁₈H₃₀O₃

MW 294.43

InChIKey ILSZLGCGBGSHFR-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.6313

PSA 57.53

MR 90.1516

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.49576

PM7_Total_Energy_ev -3502.27942

PM7_Electronic_Energy_ev -27442.71116

PM7_Dipole_Debye 1.91153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 347.67

PM7_COSMO_Volue_cubic_ang 421.79

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.282005351681957

OPENEYE_Name (9~{Z},12~{Z},14~{E},16~{S})-16-hydroxyoctadeca-9,12,14-trienoic acid

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

Canonical_SMILES CC[C@@H](/C=C/C=CC/C=CCCCCCCCC(=O)O)O

InChI 1/C18H30O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15,17,19H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H30O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15,17,19H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21)/b5-3-,11-9-,15-13+/t17-/m0/s1

AuxInfo 1/1/N:8,12,6,10,5,13,9,15,3,17,1,16,2,14,4,11,18,7,21,19,20/E:(20,21)/F:8,12,6,10,5,13,9,15,3,17,1,16,2,14,4,11,18,7,21,20,19/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3s5;s6;s7;s8;s10;s11;s13;s14;s15s16;s4s12;d7;s7;s18;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;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;5.5,9.5263,0;-3,-3.4641,0;0,1.7321,0;2,3.4641,0;5,8.6603,0;-2.5,-2.5981,0;2.5,4.3301,0;4.5,7.7942,0;3,5.1962,0;4,6.9282,0;3.5,6.0622,0;-2,-1.7321,0;6.5,9.5263,0;5,10.3923,0;-2.866,-1.2321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;5.433,8.4103,0;4.567,8.9103,0;-2.067,-2.8481,0;-2.933,-2.3481,0;2.067,4.5801,0;2.933,4.0801,0;4.933,7.5442,0;4.067,8.0442,0;2.567,5.4462,0;3.433,4.9462,0;4.433,6.6782,0;3.567,7.1782,0;3.067,6.3122,0;3.933,5.8122,0;-1.567,-1.9821,0;5.25,10.8253,0;-2.866,-.7321,0;

Duplicates ChEBI190317_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190317_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190317_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190317_s0.sdf

Formula	C₁₈H₃₀O₃
MW	294.43
InChIKey	ILSZLGCGBGSHFR-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.6313
PSA	57.53
MR	90.1516
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.49576
PM7_Total_Energy_ev	-3502.27942
PM7_Electronic_Energy_ev	-27442.71116
PM7_Dipole_Debye	1.91153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	347.67
PM7_COSMO_Volue_cubic_ang	421.79
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.282005351681957
OPENEYE_Name	(9~{Z},12~{Z},14~{E},16~{S})-16-hydroxyoctadeca-9,12,14-trienoic acid
SMILES	C(=CCC=CCCCCCCCC(=O)O)C=CC(CC)O
Canonical_SMILES	CC[C@@H](/C=C/C=CC/C=CCCCCCCCC(=O)O)O
InChI	1/C18H30O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15,17,19H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H30O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15,17,19H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21)/b5-3-,11-9-,15-13+/t17-/m0/s1
AuxInfo	1/1/N:8,12,6,10,5,13,9,15,3,17,1,16,2,14,4,11,18,7,21,19,20/E:(20,21)/F:8,12,6,10,5,13,9,15,3,17,1,16,2,14,4,11,18,7,21,20,19/rA:51cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3s5;s6;s7;s8;s10;s11;s13;s14;s15s16;s4s12;d7;s7;s18;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;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;5.5,9.5263,0;-3,-3.4641,0;0,1.7321,0;2,3.4641,0;5,8.6603,0;-2.5,-2.5981,0;2.5,4.3301,0;4.5,7.7942,0;3,5.1962,0;4,6.9282,0;3.5,6.0622,0;-2,-1.7321,0;6.5,9.5263,0;5,10.3923,0;-2.866,-1.2321,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;5.433,8.4103,0;4.567,8.9103,0;-2.067,-2.8481,0;-2.933,-2.3481,0;2.067,4.5801,0;2.933,4.0801,0;4.933,7.5442,0;4.067,8.0442,0;2.567,5.4462,0;3.433,4.9462,0;4.433,6.6782,0;3.567,7.1782,0;3.067,6.3122,0;3.933,5.8122,0;-1.567,-1.9821,0;5.25,10.8253,0;-2.866,-.7321,0;
Duplicates	ChEBI190317_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190317_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190317_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190317_s0.sdf