CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194449 (107670)

Formula C₁₈H₂₉O₃

MW 293.43

InChIKey JCDGKYCOZAGNJR-XDFQURPDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 15

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 3.75

logP 4.6313

PSA 57.53

MR 90.1516

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.50055

PM7_Total_Energy_ev -3490.11513

PM7_Electronic_Energy_ev -26497.4037

PM7_Dipole_Debye 22.13956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.479

PM7_LUMO_Energy_ev 2.663

PM7_COSMO_Area_square_ang 348.46

PM7_COSMO_Volue_cubic_ang 428.87

PM7_Electron_Affinity_ev -2.663

PM7_Ionization_Energy_ev 4.479

PM7_Energy_Gap_ev 7.142

PM7_Global_Hardness_ev 3.571

PM7_Global_Softness_ev 0.2800336040324839

PM7_Chemical_Potential_ev -0.908

PM7_Electronigativity_ev 0.908

PM7_Back_Donation_Energy_ev -0.89275

PM7_Electrophilicity_ev 0.1154388126575189

OPENEYE_Name (6~{Z},10~{S},12~{Z},15~{Z})-10-hydroxyoctadeca-6,12,15-trienoate

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

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

InChI 1/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,6,8-9,11,17,19H,2,5,7,10,12-16H2,1H3,(H,20,21)/p-1/fC18H29O3/q-1

InChI_3D 1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,6,8-9,11,17,19H,2,5,7,10,12-16H2,1H3,(H,20,21)/b4-3-,9-6-,11-8-/t17-/m1/s1

AuxInfo 1/1/N:8,10,3,1,9,5,11,2,6,15,4,12,17,13,16,14,18,7,21,19,20/E:(20,21)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3s8;s5;s6;s4;s7;s11;s12;s14s15;s13s16;s7;d7;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;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,7.7942,0;-3,6.9282,0;-5,12.1244,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-3,8.6603,0;-2.5,6.0622,0;-1,3.4641,0;-4.5,11.2583,0;-3.5,9.5263,0;-2,5.1962,0;-4,10.3923,0;-1.5,4.3301,0;-6,12.1244,0;-4.5,12.9904,0;-2.366,3.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-2,7.7942,0;-3.5,6.9282,0;.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;-3.433,8.4103,0;-2.567,8.9103,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,3.2141,0;-.567,3.7141,0;-4.067,11.5083,0;-4.933,11.0083,0;-3.933,9.2763,0;-3.067,9.7763,0;-1.567,5.4462,0;-2.433,4.9462,0;-3.567,10.6423,0;-4.433,10.1423,0;-1.067,4.5801,0;-2.366,3.3301,0;

Duplicates ChEBI194449

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194449.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194449.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194449.sdf

Formula	C₁₈H₂₉O₃
MW	293.43
InChIKey	JCDGKYCOZAGNJR-XDFQURPDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	15
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	3.75
logP	4.6313
PSA	57.53
MR	90.1516
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.50055
PM7_Total_Energy_ev	-3490.11513
PM7_Electronic_Energy_ev	-26497.4037
PM7_Dipole_Debye	22.13956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.479
PM7_LUMO_Energy_ev	2.663
PM7_COSMO_Area_square_ang	348.46
PM7_COSMO_Volue_cubic_ang	428.87
PM7_Electron_Affinity_ev	-2.663
PM7_Ionization_Energy_ev	4.479
PM7_Energy_Gap_ev	7.142
PM7_Global_Hardness_ev	3.571
PM7_Global_Softness_ev	0.2800336040324839
PM7_Chemical_Potential_ev	-0.908
PM7_Electronigativity_ev	0.908
PM7_Back_Donation_Energy_ev	-0.89275
PM7_Electrophilicity_ev	0.1154388126575189
OPENEYE_Name	(6~{Z},10~{S},12~{Z},15~{Z})-10-hydroxyoctadeca-6,12,15-trienoate
SMILES	C(=CCC)CC=CCC(CCC=CCCCCC(=O)[O-])O
Canonical_SMILES	CC/C=CC/C=CC[C@H](CC/C=CCCCCC(=O)O)O
InChI	1/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,6,8-9,11,17,19H,2,5,7,10,12-16H2,1H3,(H,20,21)/p-1/fC18H29O3/q-1
InChI_3D	1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,6,8-9,11,17,19H,2,5,7,10,12-16H2,1H3,(H,20,21)/b4-3-,9-6-,11-8-/t17-/m1/s1
AuxInfo	1/1/N:8,10,3,1,9,5,11,2,6,15,4,12,17,13,16,14,18,7,21,19,20/E:(20,21)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3s8;s5;s6;s4;s7;s11;s12;s14s15;s13s16;s7;d7;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;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,7.7942,0;-3,6.9282,0;-5,12.1244,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-3,8.6603,0;-2.5,6.0622,0;-1,3.4641,0;-4.5,11.2583,0;-3.5,9.5263,0;-2,5.1962,0;-4,10.3923,0;-1.5,4.3301,0;-6,12.1244,0;-4.5,12.9904,0;-2.366,3.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-2,7.7942,0;-3.5,6.9282,0;.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;-3.433,8.4103,0;-2.567,8.9103,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,3.2141,0;-.567,3.7141,0;-4.067,11.5083,0;-4.933,11.0083,0;-3.933,9.2763,0;-3.067,9.7763,0;-1.567,5.4462,0;-2.433,4.9462,0;-3.567,10.6423,0;-4.433,10.1423,0;-1.067,4.5801,0;-2.366,3.3301,0;
Duplicates	ChEBI194449
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194449.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194449.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194449.sdf