CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188094 (102458)

Formula C₂₃H₄₂O₅

MW 398.58

InChIKey PWTCCMJTPHCGMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 22

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.14

logP 5.4911

PSA 72.83

MR 115.933

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.93951

PM7_Total_Energy_ev -4870.40057

PM7_Electronic_Energy_ev -46285.96473

PM7_Dipole_Debye 4.49567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.75

PM7_LUMO_Energy_ev 0.849

PM7_COSMO_Area_square_ang 421.09

PM7_COSMO_Volue_cubic_ang 590.14

PM7_Electron_Affinity_ev -0.849

PM7_Ionization_Energy_ev 9.75

PM7_Energy_Gap_ev 10.599

PM7_Global_Hardness_ev 5.2995

PM7_Global_Softness_ev 0.18869704689121616

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.324875

PM7_Electrophilicity_ev 1.8687565100481178

OPENEYE_Name [(2~{S})-2-acetoxy-3-hydroxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(CO)OC(=O)C

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

InChI 1/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3

InChI_3D 1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3/b11-10-/t22-/m0/s1

AuxInfo 1/0/N:6,5,10,14,18,20,16,12,8,2,1,7,11,15,19,17,13,9,21,22,3,23,4,26,24,25,27,28/rA:70cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16s18;;;s21s22;d3;d4;s21;s4s22;s3s23;s1;s2;s5;s5;s5;s6;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;s20;s21;s21;s22;s22;s23;s26;/rC:;-.5,-.866,0;-5.134,10.1603,0;-4,6.9282,0;-4.2679,10.6603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-6.5,9.5263,0;-5.5,7.7942,0;-6,8.6603,0;-6,10.6603,0;-3.5,7.7942,0;-7,10.3923,0;-5,6.9282,0;-5.134,9.1603,0;.5,0,0;-.25,-1.299,0;-4.5179,11.0933,0;-4.0179,10.2272,0;-3.8349,10.9103,0;-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;-2.5,-1.366,0;-2.5,-.366,0;-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;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.433,8.4103,0;-7.5,10.3923,0;

Duplicates ChEBI188094

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188094.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188094.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188094.sdf

Formula	C₂₃H₄₂O₅
MW	398.58
InChIKey	PWTCCMJTPHCGMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	22
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.14
logP	5.4911
PSA	72.83
MR	115.933
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.93951
PM7_Total_Energy_ev	-4870.40057
PM7_Electronic_Energy_ev	-46285.96473
PM7_Dipole_Debye	4.49567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.75
PM7_LUMO_Energy_ev	0.849
PM7_COSMO_Area_square_ang	421.09
PM7_COSMO_Volue_cubic_ang	590.14
PM7_Electron_Affinity_ev	-0.849
PM7_Ionization_Energy_ev	9.75
PM7_Energy_Gap_ev	10.599
PM7_Global_Hardness_ev	5.2995
PM7_Global_Softness_ev	0.18869704689121616
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.324875
PM7_Electrophilicity_ev	1.8687565100481178
OPENEYE_Name	[(2~{S})-2-acetoxy-3-hydroxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(CO)OC(=O)C
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)C)CO
InChI	1/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3
InChI_3D	1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3/b11-10-/t22-/m0/s1
AuxInfo	1/0/N:6,5,10,14,18,20,16,12,8,2,1,7,11,15,19,17,13,9,21,22,3,23,4,26,24,25,27,28/rA:70cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16s18;;;s21s22;d3;d4;s21;s4s22;s3s23;s1;s2;s5;s5;s5;s6;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;s20;s21;s21;s22;s22;s23;s26;/rC:;-.5,-.866,0;-5.134,10.1603,0;-4,6.9282,0;-4.2679,10.6603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-6.5,9.5263,0;-5.5,7.7942,0;-6,8.6603,0;-6,10.6603,0;-3.5,7.7942,0;-7,10.3923,0;-5,6.9282,0;-5.134,9.1603,0;.5,0,0;-.25,-1.299,0;-4.5179,11.0933,0;-4.0179,10.2272,0;-3.8349,10.9103,0;-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;-2.5,-1.366,0;-2.5,-.366,0;-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;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.433,8.4103,0;-7.5,10.3923,0;
Duplicates	ChEBI188094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188094.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188094.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188094.sdf