CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112297 (13467)

Formula C₄₂H₇₂N₂O₆

MW 701.04

InChIKey LACTUOLELFMBLS-MYFIFYGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 122

Rotat_Bonds 38

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.49

logP 10.8382

PSA 110.8

MR 208.226

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.79142

PM7_Total_Energy_ev -8279.32116

PM7_Electronic_Energy_ev -102676.54694

PM7_Dipole_Debye 2.09236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 708.67

PM7_COSMO_Volue_cubic_ang 1002.33

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 9.674

PM7_Global_Hardness_ev 4.837

PM7_Global_Softness_ev 0.20673971469919372

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.20925

PM7_Electrophilicity_ev 2.462700124043829

OPENEYE_Name [(2~{S})-3-benzyloxy-3-oxo-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate

SMILES c1ccc(cc1)COC(=O)C(COC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](C(=O)OCc1ccccc1)NC(=O)CNC(=O)CCCCCCCCCCCCC

InChI 1/C42H72N2O6/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-41(47)49-36-38(42(48)50-35-37-30-26-25-27-31-37)44-40(46)34-43-39(45)32-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,30-31,38H,3-24,28-29,32-36H2,1-2H3,(H,43,45)(H,44,46)/f/h43-44H

InChI_3D 1S/C42H72N2O6/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-41(47)49-36-38(42(48)50-35-37-30-26-25-27-31-37)44-40(46)34-43-39(45)32-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,30-31,38H,3-24,28-29,32-36H2,1-2H3,(H,43,45)(H,44,46)/t38-/m0/s1

AuxInfo 1/1/N:12,11,18,17,22,21,26,25,30,29,34,33,38,37,40,39,35,36,31,32,27,28,23,24,1,2,3,19,20,4,5,14,16,15,13,41,6,42,7,8,9,10,43,44,45,46,47,48,50,49/E:(26,27)(30,31)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s7;s8;s9;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s35;s34;s36;s38s39;;s10s41;s7s15;s8s42;d7;d8;d9;d10;s10s13;s9s41;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.866,7.2425,0;2.366,6.3764,0;-1.634,6.3764,0;.866,4.5104,0;17.866,7.2425,0;-16.634,6.3764,0;0,3.0104,0;5.866,7.2425,0;3.366,6.3764,0;-2.634,6.3764,0;16.866,7.2425,0;-15.634,6.3764,0;6.866,7.2425,0;-3.634,6.3764,0;15.866,7.2425,0;-14.634,6.3764,0;7.866,7.2425,0;-4.634,6.3764,0;14.866,7.2425,0;-13.634,6.3764,0;8.866,7.2425,0;-5.634,6.3764,0;13.866,7.2425,0;-12.634,6.3764,0;9.866,7.2425,0;-6.634,6.3764,0;12.866,7.2425,0;-11.634,6.3764,0;10.866,7.2425,0;-7.634,6.3764,0;11.866,7.2425,0;-10.634,6.3764,0;-8.634,6.3764,0;-9.634,6.3764,0;-.134,5.5104,0;.866,5.5104,0;4.366,6.3764,0;1.866,5.5104,0;4.366,8.1085,0;1.866,7.2425,0;-1.134,7.2425,0;1.7321,4.0104,0;0,4.0104,0;-1.134,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;17.866,7.7425,0;17.866,6.7425,0;18.366,7.2425,0;-16.634,5.8764,0;-16.634,6.8764,0;-17.134,6.3764,0;.5,3.0104,0;-.5,3.0104,0;5.866,7.7425,0;5.866,6.7425,0;3.366,6.8764,0;3.366,5.8764,0;-2.634,5.8764,0;-2.634,6.8764,0;16.866,6.7425,0;16.866,7.7425,0;-15.634,6.8764,0;-15.634,5.8764,0;6.866,7.7425,0;6.866,6.7425,0;-3.634,5.8764,0;-3.634,6.8764,0;15.866,6.7425,0;15.866,7.7425,0;-14.634,6.8764,0;-14.634,5.8764,0;7.866,7.7425,0;7.866,6.7425,0;-4.634,5.8764,0;-4.634,6.8764,0;14.866,6.7425,0;14.866,7.7425,0;-13.634,6.8764,0;-13.634,5.8764,0;8.866,7.7425,0;8.866,6.7425,0;-5.634,5.8764,0;-5.634,6.8764,0;13.866,6.7425,0;13.866,7.7425,0;-12.634,6.8764,0;-12.634,5.8764,0;9.866,7.7425,0;9.866,6.7425,0;-6.634,5.8764,0;-6.634,6.8764,0;12.866,6.7425,0;12.866,7.7425,0;-11.634,6.8764,0;-11.634,5.8764,0;10.866,7.7425,0;10.866,6.7425,0;-7.634,5.8764,0;-7.634,6.8764,0;11.866,6.7425,0;11.866,7.7425,0;-10.634,6.8764,0;-10.634,5.8764,0;-8.634,5.8764,0;-8.634,6.8764,0;-9.634,6.8764,0;-9.634,5.8764,0;-.134,6.0104,0;-.134,5.0104,0;.866,6.0104,0;4.616,5.9434,0;2.116,5.0774,0;

Duplicates CHEMBL112297

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112297.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112297.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112297.sdf

Formula	C₄₂H₇₂N₂O₆
MW	701.04
InChIKey	LACTUOLELFMBLS-MYFIFYGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	122
Rotat_Bonds	38
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.49
logP	10.8382
PSA	110.8
MR	208.226
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.79142
PM7_Total_Energy_ev	-8279.32116
PM7_Electronic_Energy_ev	-102676.54694
PM7_Dipole_Debye	2.09236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	708.67
PM7_COSMO_Volue_cubic_ang	1002.33
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	9.674
PM7_Global_Hardness_ev	4.837
PM7_Global_Softness_ev	0.20673971469919372
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.20925
PM7_Electrophilicity_ev	2.462700124043829
OPENEYE_Name	[(2~{S})-3-benzyloxy-3-oxo-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
SMILES	c1ccc(cc1)COC(=O)C(COC(=O)CCCCCCCCCCCCCCC)NC(=O)CNC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](C(=O)OCc1ccccc1)NC(=O)CNC(=O)CCCCCCCCCCCCC
InChI	1/C42H72N2O6/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-41(47)49-36-38(42(48)50-35-37-30-26-25-27-31-37)44-40(46)34-43-39(45)32-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,30-31,38H,3-24,28-29,32-36H2,1-2H3,(H,43,45)(H,44,46)/f/h43-44H
InChI_3D	1S/C42H72N2O6/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-41(47)49-36-38(42(48)50-35-37-30-26-25-27-31-37)44-40(46)34-43-39(45)32-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,30-31,38H,3-24,28-29,32-36H2,1-2H3,(H,43,45)(H,44,46)/t38-/m0/s1
AuxInfo	1/1/N:12,11,18,17,22,21,26,25,30,29,34,33,38,37,40,39,35,36,31,32,27,28,23,24,1,2,3,19,20,4,5,14,16,15,13,41,6,42,7,8,9,10,43,44,45,46,47,48,50,49/E:(26,27)(30,31)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s7;s8;s9;s11;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s35;s34;s36;s38s39;;s10s41;s7s15;s8s42;d7;d8;d9;d10;s10s13;s9s41;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.866,7.2425,0;2.366,6.3764,0;-1.634,6.3764,0;.866,4.5104,0;17.866,7.2425,0;-16.634,6.3764,0;0,3.0104,0;5.866,7.2425,0;3.366,6.3764,0;-2.634,6.3764,0;16.866,7.2425,0;-15.634,6.3764,0;6.866,7.2425,0;-3.634,6.3764,0;15.866,7.2425,0;-14.634,6.3764,0;7.866,7.2425,0;-4.634,6.3764,0;14.866,7.2425,0;-13.634,6.3764,0;8.866,7.2425,0;-5.634,6.3764,0;13.866,7.2425,0;-12.634,6.3764,0;9.866,7.2425,0;-6.634,6.3764,0;12.866,7.2425,0;-11.634,6.3764,0;10.866,7.2425,0;-7.634,6.3764,0;11.866,7.2425,0;-10.634,6.3764,0;-8.634,6.3764,0;-9.634,6.3764,0;-.134,5.5104,0;.866,5.5104,0;4.366,6.3764,0;1.866,5.5104,0;4.366,8.1085,0;1.866,7.2425,0;-1.134,7.2425,0;1.7321,4.0104,0;0,4.0104,0;-1.134,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;17.866,7.7425,0;17.866,6.7425,0;18.366,7.2425,0;-16.634,5.8764,0;-16.634,6.8764,0;-17.134,6.3764,0;.5,3.0104,0;-.5,3.0104,0;5.866,7.7425,0;5.866,6.7425,0;3.366,6.8764,0;3.366,5.8764,0;-2.634,5.8764,0;-2.634,6.8764,0;16.866,6.7425,0;16.866,7.7425,0;-15.634,6.8764,0;-15.634,5.8764,0;6.866,7.7425,0;6.866,6.7425,0;-3.634,5.8764,0;-3.634,6.8764,0;15.866,6.7425,0;15.866,7.7425,0;-14.634,6.8764,0;-14.634,5.8764,0;7.866,7.7425,0;7.866,6.7425,0;-4.634,5.8764,0;-4.634,6.8764,0;14.866,6.7425,0;14.866,7.7425,0;-13.634,6.8764,0;-13.634,5.8764,0;8.866,7.7425,0;8.866,6.7425,0;-5.634,5.8764,0;-5.634,6.8764,0;13.866,6.7425,0;13.866,7.7425,0;-12.634,6.8764,0;-12.634,5.8764,0;9.866,7.7425,0;9.866,6.7425,0;-6.634,5.8764,0;-6.634,6.8764,0;12.866,6.7425,0;12.866,7.7425,0;-11.634,6.8764,0;-11.634,5.8764,0;10.866,7.7425,0;10.866,6.7425,0;-7.634,5.8764,0;-7.634,6.8764,0;11.866,6.7425,0;11.866,7.7425,0;-10.634,6.8764,0;-10.634,5.8764,0;-8.634,5.8764,0;-8.634,6.8764,0;-9.634,6.8764,0;-9.634,5.8764,0;-.134,6.0104,0;-.134,5.0104,0;.866,6.0104,0;4.616,5.9434,0;2.116,5.0774,0;
Duplicates	CHEMBL112297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112297.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112297.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112297.sdf