CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192221 (105872)

Formula C₂₃H₄₀O₄

MW 380.57

InChIKey LERKRWCYZNDWFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 21

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.2525

PSA 66.76

MR 114.862

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.03908

PM7_Total_Energy_ev -4546.61343

PM7_Electronic_Energy_ev -41553.7856

PM7_Dipole_Debye 4.55231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev 0.818

PM7_COSMO_Area_square_ang 414.81

PM7_COSMO_Volue_cubic_ang 554.51

PM7_Electron_Affinity_ev -0.818

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 10.408

PM7_Global_Hardness_ev 5.204

PM7_Global_Softness_ev 0.1921598770176787

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -1.301

PM7_Electrophilicity_ev 1.8482893927747885

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate

SMILES C(=CCC=CCCCCCCC(=O)OCC(CO)O)CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@H](CO)O

InChI 1/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3

InChI_3D 1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3/b7-6-,10-9-,13-12-/t22-/m0/s1

AuxInfo 1/0/N:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,20,17,13,21,22,23,7,25,26,24,27/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14s15;s16;s17s19;;;s21s22;d7;s21;s23;s7s22;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3.5,-9.5263,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;2.5,2.5981,0;1.5,-6.0622,0;2,-6.9282,0;6,-12.1244,0;5,-10.3923,0;5.5,-11.2583,0;3,-10.3923,0;6.5,-12.9904,0;4.634,-11.7583,0;4.5,-9.5263,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;6.433,-11.8744,0;5.567,-12.3744,0;4.567,-10.6423,0;5.433,-10.1423,0;5.933,-11.0083,0;7,-12.9904,0;4.634,-12.2583,0;

Duplicates ChEBI192221

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192221.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192221.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192221.sdf

Formula	C₂₃H₄₀O₄
MW	380.57
InChIKey	LERKRWCYZNDWFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	21
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.2525
PSA	66.76
MR	114.862
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.03908
PM7_Total_Energy_ev	-4546.61343
PM7_Electronic_Energy_ev	-41553.7856
PM7_Dipole_Debye	4.55231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	0.818
PM7_COSMO_Area_square_ang	414.81
PM7_COSMO_Volue_cubic_ang	554.51
PM7_Electron_Affinity_ev	-0.818
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	10.408
PM7_Global_Hardness_ev	5.204
PM7_Global_Softness_ev	0.1921598770176787
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-1.301
PM7_Electrophilicity_ev	1.8482893927747885
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILES	C(=CCC=CCCCCCCC(=O)OCC(CO)O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@H](CO)O
InChI	1/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3
InChI_3D	1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,22,24-25H,2-5,8,11,14-21H2,1H3/b7-6-,10-9-,13-12-/t22-/m0/s1
AuxInfo	1/0/N:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,20,17,13,21,22,23,7,25,26,24,27/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14s15;s16;s17s19;;;s21s22;d7;s21;s23;s7s22;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;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3.5,-9.5263,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;2.5,2.5981,0;1.5,-6.0622,0;2,-6.9282,0;6,-12.1244,0;5,-10.3923,0;5.5,-11.2583,0;3,-10.3923,0;6.5,-12.9904,0;4.634,-11.7583,0;4.5,-9.5263,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;2.5,3.0981,0;2.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;6.433,-11.8744,0;5.567,-12.3744,0;4.567,-10.6423,0;5.433,-10.1423,0;5.933,-11.0083,0;7,-12.9904,0;4.634,-12.2583,0;
Duplicates	ChEBI192221
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192221.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192221.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192221.sdf