CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108443_s0 (9033)

Formula C₂₀H₃₆O₅

MW 356.5

InChIKey BEHAKHOFPZFCNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 2

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 5.25

logP 4.2972

PSA 72.83

MR 99.8718

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.00617

PM7_Total_Energy_ev -4421.00025

PM7_Electronic_Energy_ev -36491.87423

PM7_Dipole_Debye 2.34458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.613

PM7_LUMO_Energy_ev 0.722

PM7_COSMO_Area_square_ang 415.33

PM7_COSMO_Volue_cubic_ang 486.3

PM7_Electron_Affinity_ev -0.722

PM7_Ionization_Energy_ev 10.613

PM7_Energy_Gap_ev 11.335

PM7_Global_Hardness_ev 5.6675

PM7_Global_Softness_ev 0.17644464049404499

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.416875

PM7_Electrophilicity_ev 2.157738883987649

OPENEYE_Name [(1~{S})-2-hydroxy-1-[(2~{S})-5-oxotetrahydrofuran-2-yl]ethyl] tetradecanoate

SMILES C1(=O)CCC(O1)C(CO)OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@H]([C@@H]1CCC(=O)O1)CO

InChI 1/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-18(16-21)17-14-15-20(23)24-17/h17-18,21H,2-16H2,1H3

InChI_3D 1S/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-18(16-21)17-14-15-20(23)24-17/h17-18,21H,2-16H2,1H3/t17-,18-/m0/s1

AuxInfo 1/0/N:6,8,10,12,14,16,18,17,15,13,11,9,7,4,3,19,5,20,2,1,24,22,21,23,25/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s5s19;d1;d2;s1s5;s19;s2s20;s3;s3;s4;s4;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;s24;/rC:-.3065,.9518,0;3.5463,1.8154,0;;1.0015,0,0;1.3133,.9518,0;14.7977,-4.6965,0;4.4118,1.3145,0;13.9322,-4.1956,0;5.2773,.8136,0;13.0667,-3.6947,0;6.1428,.3127,0;12.2012,-3.1938,0;7.0082,-.1882,0;11.3357,-2.6928,0;7.8737,-.6892,0;10.4702,-2.1919,0;8.7392,-1.1901,0;9.6047,-1.691,0;2.3151,2.6828,0;1.8142,1.8173,0;-1.2577,1.2604,0;3.5473,2.8154,0;.5008,1.5426,0;2.8161,3.5483,0;2.6797,1.3164,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;14.5472,-5.1293,0;15.0481,-4.2638,0;15.2304,-4.947,0;4.1613,.8818,0;4.6622,1.7473,0;13.6817,-4.6284,0;14.1826,-3.7629,0;5.0268,.3809,0;5.5277,1.2464,0;12.8162,-4.1274,0;13.3172,-3.2619,0;6.3932,.7454,0;5.8923,-.1201,0;11.9507,-3.6265,0;12.4517,-2.761,0;7.2587,.2445,0;6.7578,-.621,0;11.0852,-3.1256,0;11.5862,-2.2601,0;8.1242,-.2564,0;7.6233,-1.1219,0;10.2198,-2.6247,0;10.7207,-1.7592,0;8.9897,-.7573,0;8.4888,-1.6228,0;9.3543,-2.1237,0;9.8552,-1.2583,0;1.8824,2.9332,0;2.7479,2.4323,0;1.3815,2.0678,0;2.5665,3.9816,0;

Duplicates CHEMBL108443_s0;CHEMBL344779;CHEMBL359399

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108443_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108443_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108443_s0.sdf

Formula	C₂₀H₃₆O₅
MW	356.5
InChIKey	BEHAKHOFPZFCNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	2
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	5.25
logP	4.2972
PSA	72.83
MR	99.8718
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.00617
PM7_Total_Energy_ev	-4421.00025
PM7_Electronic_Energy_ev	-36491.87423
PM7_Dipole_Debye	2.34458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.613
PM7_LUMO_Energy_ev	0.722
PM7_COSMO_Area_square_ang	415.33
PM7_COSMO_Volue_cubic_ang	486.3
PM7_Electron_Affinity_ev	-0.722
PM7_Ionization_Energy_ev	10.613
PM7_Energy_Gap_ev	11.335
PM7_Global_Hardness_ev	5.6675
PM7_Global_Softness_ev	0.17644464049404499
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.416875
PM7_Electrophilicity_ev	2.157738883987649
OPENEYE_Name	[(1~{S})-2-hydroxy-1-[(2~{S})-5-oxotetrahydrofuran-2-yl]ethyl] tetradecanoate
SMILES	C1(=O)CCC(O1)C(CO)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@H]([C@@H]1CCC(=O)O1)CO
InChI	1/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-18(16-21)17-14-15-20(23)24-17/h17-18,21H,2-16H2,1H3
InChI_3D	1S/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-18(16-21)17-14-15-20(23)24-17/h17-18,21H,2-16H2,1H3/t17-,18-/m0/s1
AuxInfo	1/0/N:6,8,10,12,14,16,18,17,15,13,11,9,7,4,3,19,5,20,2,1,24,22,21,23,25/rA:61cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s5s19;d1;d2;s1s5;s19;s2s20;s3;s3;s4;s4;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;s24;/rC:-.3065,.9518,0;3.5463,1.8154,0;;1.0015,0,0;1.3133,.9518,0;14.7977,-4.6965,0;4.4118,1.3145,0;13.9322,-4.1956,0;5.2773,.8136,0;13.0667,-3.6947,0;6.1428,.3127,0;12.2012,-3.1938,0;7.0082,-.1882,0;11.3357,-2.6928,0;7.8737,-.6892,0;10.4702,-2.1919,0;8.7392,-1.1901,0;9.6047,-1.691,0;2.3151,2.6828,0;1.8142,1.8173,0;-1.2577,1.2604,0;3.5473,2.8154,0;.5008,1.5426,0;2.8161,3.5483,0;2.6797,1.3164,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;14.5472,-5.1293,0;15.0481,-4.2638,0;15.2304,-4.947,0;4.1613,.8818,0;4.6622,1.7473,0;13.6817,-4.6284,0;14.1826,-3.7629,0;5.0268,.3809,0;5.5277,1.2464,0;12.8162,-4.1274,0;13.3172,-3.2619,0;6.3932,.7454,0;5.8923,-.1201,0;11.9507,-3.6265,0;12.4517,-2.761,0;7.2587,.2445,0;6.7578,-.621,0;11.0852,-3.1256,0;11.5862,-2.2601,0;8.1242,-.2564,0;7.6233,-1.1219,0;10.2198,-2.6247,0;10.7207,-1.7592,0;8.9897,-.7573,0;8.4888,-1.6228,0;9.3543,-2.1237,0;9.8552,-1.2583,0;1.8824,2.9332,0;2.7479,2.4323,0;1.3815,2.0678,0;2.5665,3.9816,0;
Duplicates	CHEMBL108443_s0;CHEMBL344779;CHEMBL359399
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108443_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108443_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108443_s0.sdf