CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI268 (115)

Formula C₁₈H₃₀O₄

MW 310.43

InChIKey VWKNCZXDXPBMJN-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.6021

PSA 77.76

MR 91.3134

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.08567

PM7_Total_Energy_ev -3797.32778

PM7_Electronic_Energy_ev -30869.84514

PM7_Dipole_Debye 1.78241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev 0.545

PM7_COSMO_Area_square_ang 329.76

PM7_COSMO_Volue_cubic_ang 434.29

PM7_Electron_Affinity_ev -0.545

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 10.178

PM7_Global_Hardness_ev 5.089

PM7_Global_Softness_ev 0.19650225977598743

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.27225

PM7_Electrophilicity_ev 2.0286830418549813

OPENEYE_Name (7~{R},8~{S},9~{Z},12~{Z},15~{Z})-7,8-dihydroxyoctadeca-9,12,15-trienoic acid

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

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

InChI 1/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,13-10-/t16-,17+/m0/s1

AuxInfo 1/1/N:8,11,5,3,9,1,2,10,14,4,15,13,6,16,12,17,18,7,21,22,19,20/E:(21,22)/F:8,11,5,3,9,1,2,10,14,4,15,13,6,16,12,17,18,7,21,22,20,19/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s7;s12;s13;s14;s15;s6;s16s17;d7;s7;s17;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;s18;s20;s21;s22;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;3.5,-9.5263,0;3,-8.6603,0;2.5,-7.7942,0;2,-6.9282,0;1.5,-6.0622,0;.5,-4.3301,0;1,-5.1962,0;5,-10.3923,0;3.5,-11.2583,0;-.366,-4.8301,0;1.866,-4.6962,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;3.933,-9.2763,0;3.067,-9.7763,0;3.433,-8.4103,0;2.567,-8.9103,0;2.933,-7.5442,0;2.067,-8.0442,0;2.433,-6.6782,0;1.567,-7.1782,0;1.933,-5.8122,0;1.067,-6.3122,0;.933,-4.0801,0;.567,-5.4462,0;3.75,-11.6913,0;-.799,-4.5801,0;2.299,-4.9462,0;

Duplicates ChEBI268;ChEBI165762

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI268.sdf

Formula	C₁₈H₃₀O₄
MW	310.43
InChIKey	VWKNCZXDXPBMJN-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.6021
PSA	77.76
MR	91.3134
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.08567
PM7_Total_Energy_ev	-3797.32778
PM7_Electronic_Energy_ev	-30869.84514
PM7_Dipole_Debye	1.78241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	0.545
PM7_COSMO_Area_square_ang	329.76
PM7_COSMO_Volue_cubic_ang	434.29
PM7_Electron_Affinity_ev	-0.545
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	10.178
PM7_Global_Hardness_ev	5.089
PM7_Global_Softness_ev	0.19650225977598743
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.27225
PM7_Electrophilicity_ev	2.0286830418549813
OPENEYE_Name	(7~{R},8~{S},9~{Z},12~{Z},15~{Z})-7,8-dihydroxyoctadeca-9,12,15-trienoic acid
SMILES	C(=CCC=CC(C(CCCCCC(=O)O)O)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=C[C@@H]([C@@H](CCCCCC(=O)O)O)O
InChI	1/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,13-10-/t16-,17+/m0/s1
AuxInfo	1/1/N:8,11,5,3,9,1,2,10,14,4,15,13,6,16,12,17,18,7,21,22,19,20/E:(21,22)/F:8,11,5,3,9,1,2,10,14,4,15,13,6,16,12,17,18,7,21,22,20,19/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s7;s12;s13;s14;s15;s6;s16s17;d7;s7;s17;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;s18;s20;s21;s22;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;3.5,-9.5263,0;3,-8.6603,0;2.5,-7.7942,0;2,-6.9282,0;1.5,-6.0622,0;.5,-4.3301,0;1,-5.1962,0;5,-10.3923,0;3.5,-11.2583,0;-.366,-4.8301,0;1.866,-4.6962,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;3.933,-9.2763,0;3.067,-9.7763,0;3.433,-8.4103,0;2.567,-8.9103,0;2.933,-7.5442,0;2.067,-8.0442,0;2.433,-6.6782,0;1.567,-7.1782,0;1.933,-5.8122,0;1.067,-6.3122,0;.933,-4.0801,0;.567,-5.4462,0;3.75,-11.6913,0;-.799,-4.5801,0;2.299,-4.9462,0;
Duplicates	ChEBI268;ChEBI165762
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI268.sdf