CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189184_s0 (103432)

Formula C₂₁H₄₀O₅

MW 372.54

InChIKey HDIFHQMREAYYJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 22

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 3.8911

PSA 86.99

MR 107.357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.89439

PM7_Total_Energy_ev -4597.31973

PM7_Electronic_Energy_ev -41304.04453

PM7_Dipole_Debye 5.25657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev 0.964

PM7_COSMO_Area_square_ang 405.84

PM7_COSMO_Volue_cubic_ang 535.06

PM7_Electron_Affinity_ev -0.964

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 10.445

PM7_Global_Hardness_ev 5.2225

PM7_Global_Softness_ev 0.19147917663954045

PM7_Chemical_Potential_ev -4.2585

PM7_Electronigativity_ev 4.2585

PM7_Back_Donation_Energy_ev -1.305625

PM7_Electrophilicity_ev 1.7362204164672093

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] (~{Z},12~{R})-12-hydroxyoctadec-9-enoate

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

Canonical_SMILES CCCCCC[C@H](C/C=CCCCCCCCC(=O)OC[C@H](CO)O)O

InChI 1/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3

InChI_3D 1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3/b12-9-/t19-,20+/m1/s1

AuxInfo 1/0/N:4,8,11,14,9,12,5,15,1,13,16,2,10,17,6,7,18,19,20,21,3,23,24,25,22,26/rA:66cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12s13;s14;s16;;;s6s17;s18s19;d3;s18;s20;s21;s3s19;s1;s2;s4;s4;s4;s5;s5;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;s18;s19;s19;s20;s21;s23;s24;s25;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-3.5,-.866,0;-6.5,9.5263,0;-5.5,7.7942,0;-2.5,-.866,0;-6,8.6603,0;-3.5,7.7942,0;-7,10.3923,0;-2.5,.134,0;-5.134,9.1603,0;-5,6.9282,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-1.366,0;-5.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.067,8.0442,0;-5.933,7.5442,0;-2.5,-1.366,0;-6.433,8.4103,0;-7.5,10.3923,0;-2.067,.384,0;-5.134,9.6603,0;

Duplicates ChEBI189184_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189184_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189184_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189184_s0.sdf

Formula	C₂₁H₄₀O₅
MW	372.54
InChIKey	HDIFHQMREAYYJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	22
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	3.8911
PSA	86.99
MR	107.357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.89439
PM7_Total_Energy_ev	-4597.31973
PM7_Electronic_Energy_ev	-41304.04453
PM7_Dipole_Debye	5.25657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	0.964
PM7_COSMO_Area_square_ang	405.84
PM7_COSMO_Volue_cubic_ang	535.06
PM7_Electron_Affinity_ev	-0.964
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	10.445
PM7_Global_Hardness_ev	5.2225
PM7_Global_Softness_ev	0.19147917663954045
PM7_Chemical_Potential_ev	-4.2585
PM7_Electronigativity_ev	4.2585
PM7_Back_Donation_Energy_ev	-1.305625
PM7_Electrophilicity_ev	1.7362204164672093
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] (~{Z},12~{R})-12-hydroxyoctadec-9-enoate
SMILES	C(=CCC(CCCCCC)O)CCCCCCCC(=O)OCC(CO)O
Canonical_SMILES	CCCCCC[C@H](C/C=CCCCCCCCC(=O)OC[C@H](CO)O)O
InChI	1/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3
InChI_3D	1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3/b12-9-/t19-,20+/m1/s1
AuxInfo	1/0/N:4,8,11,14,9,12,5,15,1,13,16,2,10,17,6,7,18,19,20,21,3,23,24,25,22,26/rA:66cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12s13;s14;s16;;;s6s17;s18s19;d3;s18;s20;s21;s3s19;s1;s2;s4;s4;s4;s5;s5;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;s18;s19;s19;s20;s21;s23;s24;s25;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-3.5,-.866,0;-6.5,9.5263,0;-5.5,7.7942,0;-2.5,-.866,0;-6,8.6603,0;-3.5,7.7942,0;-7,10.3923,0;-2.5,.134,0;-5.134,9.1603,0;-5,6.9282,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-1.366,0;-5.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.067,8.0442,0;-5.933,7.5442,0;-2.5,-1.366,0;-6.433,8.4103,0;-7.5,10.3923,0;-2.067,.384,0;-5.134,9.6603,0;
Duplicates	ChEBI189184_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189184_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189184_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189184_s0.sdf