CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194459 (107678)

Formula C₁₈H₃₁O₄

MW 311.44

InChIKey RPFAXJQGBOULPA-JVINCDQDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 18

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 3.8277

PSA 77.76

MR 91.7874

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.93743

PM7_Total_Energy_ev -3813.24427

PM7_Electronic_Energy_ev -30305.0806

PM7_Dipole_Debye 18.20719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.091

PM7_LUMO_Energy_ev 2.27

PM7_COSMO_Area_square_ang 350.62

PM7_COSMO_Volue_cubic_ang 432.23

PM7_Electron_Affinity_ev -2.27

PM7_Ionization_Energy_ev 5.091

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -1.4105

PM7_Electronigativity_ev 1.4105

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 0.2702771702214373

OPENEYE_Name (5~{S},6~{E},8~{Z})-5,18-dihydroxyoctadeca-6,8-dienoate

SMILES C(=CCCCCCCCCCO)C=CC(CCCC(=O)[O-])O

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

InChI 1/C18H32O4/c19-16-11-9-7-5-3-1-2-4-6-8-10-13-17(20)14-12-15-18(21)22/h6,8,10,13,17,19-20H,1-5,7,9,11-12,14-16H2,(H,21,22)/p-1/fC18H31O4/q-1

InChI_3D 1S/C18H32O4/c19-16-11-9-7-5-3-1-2-4-6-8-10-13-17(20)14-12-15-18(21)22/h6,8,10,13,17,19-20H,1-5,7,9,11-12,14-16H2,(H,21,22)/b8-6-,13-10+/t17-/m1/s1

AuxInfo 1/1/N:10,8,11,6,12,3,13,1,14,2,15,9,4,16,7,17,18,5,21,22,19,20/E:(21,22)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s5;s6;s7;s8;s10;s11;s12;s13;s14;s9;s15;s4s16;s5;d5;s17;s18;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;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-6.0622,0;0,1.7321,0;-2,-5.1962,0;.5,2.5981,0;-1.5,-4.3301,0;1,3.4641,0;1.5,4.3301,0;2,5.1962,0;2.5,6.0622,0;3,6.9282,0;3.5,7.7942,0;-1,-3.4641,0;4,8.6603,0;-.5,-2.5981,0;-2,-6.9282,0;-3.5,-6.0622,0;4.5,9.5263,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-4.9462,0;-1.567,-5.4462,0;.067,2.8481,0;.933,2.3481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;.567,3.7141,0;1.433,3.2141,0;1.067,4.5801,0;1.933,4.0801,0;1.567,5.4462,0;2.433,4.9462,0;2.067,6.3122,0;2.933,5.8122,0;2.567,7.1782,0;3.433,6.6782,0;3.067,8.0442,0;3.933,7.5442,0;-1.433,-3.2141,0;-.567,-3.7141,0;3.567,8.9103,0;4.433,8.4103,0;-.933,-2.3481,0;4.25,9.9593,0;.799,-2.8481,0;

Duplicates ChEBI194459

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194459.sdf

Formula	C₁₈H₃₁O₄
MW	311.44
InChIKey	RPFAXJQGBOULPA-JVINCDQDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	18
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	3.8277
PSA	77.76
MR	91.7874
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.93743
PM7_Total_Energy_ev	-3813.24427
PM7_Electronic_Energy_ev	-30305.0806
PM7_Dipole_Debye	18.20719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.091
PM7_LUMO_Energy_ev	2.27
PM7_COSMO_Area_square_ang	350.62
PM7_COSMO_Volue_cubic_ang	432.23
PM7_Electron_Affinity_ev	-2.27
PM7_Ionization_Energy_ev	5.091
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-1.4105
PM7_Electronigativity_ev	1.4105
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	0.2702771702214373
OPENEYE_Name	(5~{S},6~{E},8~{Z})-5,18-dihydroxyoctadeca-6,8-dienoate
SMILES	C(=CCCCCCCCCCO)C=CC(CCCC(=O)[O-])O
Canonical_SMILES	OCCCCCCCCC/C=CC=C[C@H](CCCC(=O)O)O
InChI	1/C18H32O4/c19-16-11-9-7-5-3-1-2-4-6-8-10-13-17(20)14-12-15-18(21)22/h6,8,10,13,17,19-20H,1-5,7,9,11-12,14-16H2,(H,21,22)/p-1/fC18H31O4/q-1
InChI_3D	1S/C18H32O4/c19-16-11-9-7-5-3-1-2-4-6-8-10-13-17(20)14-12-15-18(21)22/h6,8,10,13,17,19-20H,1-5,7,9,11-12,14-16H2,(H,21,22)/b8-6-,13-10+/t17-/m1/s1
AuxInfo	1/1/N:10,8,11,6,12,3,13,1,14,2,15,9,4,16,7,17,18,5,21,22,19,20/E:(21,22)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s5;s6;s7;s8;s10;s11;s12;s13;s14;s9;s15;s4s16;s5;d5;s17;s18;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;s21;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-6.0622,0;0,1.7321,0;-2,-5.1962,0;.5,2.5981,0;-1.5,-4.3301,0;1,3.4641,0;1.5,4.3301,0;2,5.1962,0;2.5,6.0622,0;3,6.9282,0;3.5,7.7942,0;-1,-3.4641,0;4,8.6603,0;-.5,-2.5981,0;-2,-6.9282,0;-3.5,-6.0622,0;4.5,9.5263,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-4.9462,0;-1.567,-5.4462,0;.067,2.8481,0;.933,2.3481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;.567,3.7141,0;1.433,3.2141,0;1.067,4.5801,0;1.933,4.0801,0;1.567,5.4462,0;2.433,4.9462,0;2.067,6.3122,0;2.933,5.8122,0;2.567,7.1782,0;3.433,6.6782,0;3.067,8.0442,0;3.933,7.5442,0;-1.433,-3.2141,0;-.567,-3.7141,0;3.567,8.9103,0;4.433,8.4103,0;-.933,-2.3481,0;4.25,9.9593,0;.799,-2.8481,0;
Duplicates	ChEBI194459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194459.sdf