CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194370_s0_t1 (107618)

Formula C₂₀H₂₉O₄

MW 333.45

InChIKey JTZJNDKLZXRRHC-CWVHRCKCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.7987

PSA 71.44

MR 99.0038

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.52841

PM7_Total_Energy_ev -4030.62026

PM7_Electronic_Energy_ev -33591.99466

PM7_Dipole_Debye 11.14698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.865

PM7_LUMO_Energy_ev 2.816

PM7_COSMO_Area_square_ang 352.43

PM7_COSMO_Volue_cubic_ang 466.54

PM7_Electron_Affinity_ev -2.816

PM7_Ionization_Energy_ev 4.865

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -1.0245

PM7_Electronigativity_ev 1.0245

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 0.13664890639239682

OPENEYE_Name (5~{Z},8~{Z},17~{Z})-14,15-dioxoicosa-5,8,17-trienoate

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

Canonical_SMILES CC/C=CCC(=O)C(=O)CCCC/C=CC/C=CCCCC(=O)O

InChI 1/C20H30O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9,12H,2,5,8,10-11,13-17H2,1H3,(H,23,24)/p-1/fC20H29O4/q-1

InChI_3D 1S/C20H30O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9,12H,2,5,8,10-11,13-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-

AuxInfo 1/1/N:11,15,7,2,13,1,4,12,6,3,16,8,5,19,17,14,18,20,9,10,24,22,21,23/E:(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;w4;;w7;;;;s1s3;s2s4;s5s9;s7s11;s6;s8;s10;s16s18;s9s17;d10;d9;s10;d20;s1;s2;s3;s3;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;0,-3.4641,0;-4,6.9282,0;-4.5,6.0622,0;-2.5,4.3301,0;2,-6.9282,0;-5,8.6603,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-4.5,7.7942,0;.5,-4.3301,0;-4,5.1962,0;1.5,-6.0622,0;1,-5.1962,0;-3.5,4.3301,0;1.5,-7.7942,0;-2,5.1962,0;3,-6.9282,0;-4,3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;1,-2.5981,0;-1.933,2.3481,0;-1.067,2.8481,0;-.5,-3.4641,0;-3.5,6.9282,0;-5,6.0622,0;-4.567,8.9103,0;-5.433,8.4103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.067,8.0442,0;-4.933,7.5442,0;.933,-4.0801,0;.067,-4.5801,0;-3.567,5.4462,0;-4.433,4.9462,0;1.067,-6.3122,0;1.933,-5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;

Duplicates ChEBI194370_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t1.sdf

Formula	C₂₀H₂₉O₄
MW	333.45
InChIKey	JTZJNDKLZXRRHC-CWVHRCKCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.7987
PSA	71.44
MR	99.0038
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.52841
PM7_Total_Energy_ev	-4030.62026
PM7_Electronic_Energy_ev	-33591.99466
PM7_Dipole_Debye	11.14698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.865
PM7_LUMO_Energy_ev	2.816
PM7_COSMO_Area_square_ang	352.43
PM7_COSMO_Volue_cubic_ang	466.54
PM7_Electron_Affinity_ev	-2.816
PM7_Ionization_Energy_ev	4.865
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-1.0245
PM7_Electronigativity_ev	1.0245
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	0.13664890639239682
OPENEYE_Name	(5~{Z},8~{Z},17~{Z})-14,15-dioxoicosa-5,8,17-trienoate
SMILES	C(=CCC=CCCCC(=O)[O-])CCCCC(=O)C(=O)CC=CCC
Canonical_SMILES	CC/C=CCC(=O)C(=O)CCCC/C=CC/C=CCCCC(=O)O
InChI	1/C20H30O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9,12H,2,5,8,10-11,13-17H2,1H3,(H,23,24)/p-1/fC20H29O4/q-1
InChI_3D	1S/C20H30O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9,12H,2,5,8,10-11,13-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-
AuxInfo	1/1/N:11,15,7,2,13,1,4,12,6,3,16,8,5,19,17,14,18,20,9,10,24,22,21,23/E:(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;w4;;w7;;;;s1s3;s2s4;s5s9;s7s11;s6;s8;s10;s16s18;s9s17;d10;d9;s10;d20;s1;s2;s3;s3;s4;s5;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;0,-3.4641,0;-4,6.9282,0;-4.5,6.0622,0;-2.5,4.3301,0;2,-6.9282,0;-5,8.6603,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-4.5,7.7942,0;.5,-4.3301,0;-4,5.1962,0;1.5,-6.0622,0;1,-5.1962,0;-3.5,4.3301,0;1.5,-7.7942,0;-2,5.1962,0;3,-6.9282,0;-4,3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;1,-2.5981,0;-1.933,2.3481,0;-1.067,2.8481,0;-.5,-3.4641,0;-3.5,6.9282,0;-5,6.0622,0;-4.567,8.9103,0;-5.433,8.4103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.067,8.0442,0;-4.933,7.5442,0;.933,-4.0801,0;.067,-4.5801,0;-3.567,5.4462,0;-4.433,4.9462,0;1.067,-6.3122,0;1.933,-5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;
Duplicates	ChEBI194370_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t1.sdf