CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194447 (107668)

Formula C₁₈H₃₁O₃

MW 295.44

InChIKey WPPBDPYWQAWPCV-FLNGTLEANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.8553

PSA 57.53

MR 90.6256

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.63095

PM7_Total_Energy_ev -3517.80346

PM7_Electronic_Energy_ev -24945.01936

PM7_Dipole_Debye 40.41678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.34

PM7_LUMO_Energy_ev 2.052

PM7_COSMO_Area_square_ang 386.07

PM7_COSMO_Volue_cubic_ang 429.37

PM7_Electron_Affinity_ev -2.052

PM7_Ionization_Energy_ev 4.34

PM7_Energy_Gap_ev 6.392

PM7_Global_Hardness_ev 3.196

PM7_Global_Softness_ev 0.31289111389236546

PM7_Chemical_Potential_ev -1.144

PM7_Electronigativity_ev 1.144

PM7_Back_Donation_Energy_ev -0.799

PM7_Electrophilicity_ev 0.2047459324155194

OPENEYE_Name (10~{S},12~{Z},15~{Z})-10-hydroxyoctadeca-12,15-dienoate

SMILES C(=CCC)CC=CCC(CCCCCCCCC(=O)[O-])O

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

InChI 1/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11,17,19H,2,5-7,9-10,12-16H2,1H3,(H,20,21)/p-1/fC18H31O3/q-1

InChI_3D 1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11,17,19H,2,5-7,9-10,12-16H2,1H3,(H,20,21)/b4-3-,11-8-/t17-/m1/s1

AuxInfo 1/1/N:6,8,3,1,7,14,13,2,15,12,4,16,11,9,17,10,18,5,21,19,20/E:(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;s9s17;s5;d5;s18;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;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6,12.1244,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5.5,11.2583,0;-5,10.3923,0;-4.5,9.5263,0;-4,8.6603,0;-3.5,7.7942,0;-3,6.9282,0;-2.5,6.0622,0;-2,5.1962,0;-1.5,4.3301,0;-7,12.1244,0;-5.5,12.9904,0;-2.366,3.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-5.067,11.5083,0;-5.933,11.0083,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.067,4.5801,0;-2.366,3.3301,0;

Duplicates ChEBI194447;ChEBI195302_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194447.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194447.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194447.sdf

Formula	C₁₈H₃₁O₃
MW	295.44
InChIKey	WPPBDPYWQAWPCV-FLNGTLEANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.8553
PSA	57.53
MR	90.6256
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.63095
PM7_Total_Energy_ev	-3517.80346
PM7_Electronic_Energy_ev	-24945.01936
PM7_Dipole_Debye	40.41678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.34
PM7_LUMO_Energy_ev	2.052
PM7_COSMO_Area_square_ang	386.07
PM7_COSMO_Volue_cubic_ang	429.37
PM7_Electron_Affinity_ev	-2.052
PM7_Ionization_Energy_ev	4.34
PM7_Energy_Gap_ev	6.392
PM7_Global_Hardness_ev	3.196
PM7_Global_Softness_ev	0.31289111389236546
PM7_Chemical_Potential_ev	-1.144
PM7_Electronigativity_ev	1.144
PM7_Back_Donation_Energy_ev	-0.799
PM7_Electrophilicity_ev	0.2047459324155194
OPENEYE_Name	(10~{S},12~{Z},15~{Z})-10-hydroxyoctadeca-12,15-dienoate
SMILES	C(=CCC)CC=CCC(CCCCCCCCC(=O)[O-])O
Canonical_SMILES	CC/C=CC/C=CC[C@H](CCCCCCCCC(=O)O)O
InChI	1/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11,17,19H,2,5-7,9-10,12-16H2,1H3,(H,20,21)/p-1/fC18H31O3/q-1
InChI_3D	1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11,17,19H,2,5-7,9-10,12-16H2,1H3,(H,20,21)/b4-3-,11-8-/t17-/m1/s1
AuxInfo	1/1/N:6,8,3,1,7,14,13,2,15,12,4,16,11,9,17,10,18,5,21,19,20/E:(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;s9s17;s5;d5;s18;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;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6,12.1244,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5.5,11.2583,0;-5,10.3923,0;-4.5,9.5263,0;-4,8.6603,0;-3.5,7.7942,0;-3,6.9282,0;-2.5,6.0622,0;-2,5.1962,0;-1.5,4.3301,0;-7,12.1244,0;-5.5,12.9904,0;-2.366,3.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-5.067,11.5083,0;-5.933,11.0083,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.067,9.7763,0;-4.933,9.2763,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.067,4.5801,0;-2.366,3.3301,0;
Duplicates	ChEBI194447;ChEBI195302_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194447.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194447.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194447.sdf