CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100095 (97)

Formula C₂₆H₃₄N₂O₅

MW 454.57

InChIKey LFBQUZAMAXVHFV-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.4424

PSA 93.73

MR 127.148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.81254

PM7_Total_Energy_ev -5501.68717

PM7_Electronic_Energy_ev -51544.81274

PM7_Dipole_Debye 4.22397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 481.63

PM7_COSMO_Volue_cubic_ang 588.89

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.5630648631029986

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S})-3-methoxy-2-oxo-1-(2-phenylethyl)propyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)CCC(C(=O)COC)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2

Canonical_SMILES COCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CCc1ccccc1

InChI 1/C26H34N2O5/c1-19(2)16-23(28-26(31)33-17-21-12-8-5-9-13-21)25(30)27-22(24(29)18-32-3)15-14-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3,(H,27,30)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H34N2O5/c1-19(2)16-23(28-26(31)33-17-21-12-8-5-9-13-21)25(30)27-22(24(29)18-32-3)15-14-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3,(H,27,30)(H,28,31)/t22-,23-/m0/s1

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,6,7,8,9,10,19,22,23,20,21,26,11,12,24,25,13,14,15,27,28,29,30,31,33,32/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s12;s13;s19;;s13s22;s14s23;s16s17s23;s14s24;s15s25;d13;d14;d15;s15s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;/rC:;7.0052,9.2335,0;-.8675,.4975,0;.8675,.4975,0;6.0052,9.2364,0;7.5077,8.3689,0;-.8675,1.5027,0;.8675,1.5027,0;5.5026,8.3659,0;7.0051,7.4984,0;0,2.0104,0;6,7.4925,0;0,6.7604,0;1.5,4.8944,0;4,5.7604,0;3.5,2.8944,0;2.5,1.8944,0;-2.5981,8.2604,0;0,3.7604,0;5.5,6.6264,0;-.866,7.2604,0;0,4.7604,0;2.5,3.8944,0;0,5.7604,0;2.5,4.8944,0;2.5,2.8944,0;1,5.7604,0;3.5,4.8944,0;.866,7.2604,0;1,4.0283,0;3.5,6.6264,0;5,5.7604,0;-1.7321,7.7604,0;0,-.5,0;7.2552,9.6665,0;-1.3001,.2469,0;1.3001,.2469,0;5.7558,9.6698,0;8.0077,8.3696,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.0026,8.3674,0;7.2564,7.0661,0;3.5,3.3944,0;3.5,2.3944,0;4,2.8944,0;3,1.8944,0;2,1.8944,0;2.5,1.3944,0;-2.3481,8.6934,0;-2.8481,7.8274,0;-3.0311,8.5104,0;-.5,3.7604,0;.5,3.7604,0;5.067,6.8764,0;5.933,6.3764,0;-.616,7.6934,0;-1.116,6.8274,0;-.5,4.7604,0;.5,4.7604,0;2,3.8944,0;3,3.8944,0;-.5,5.7604,0;2.5,5.3944,0;2,2.8944,0;1.25,6.1934,0;3.75,4.4614,0;

Duplicates CHEMBL100095

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100095.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100095.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100095.sdf

Formula	C₂₆H₃₄N₂O₅
MW	454.57
InChIKey	LFBQUZAMAXVHFV-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.4424
PSA	93.73
MR	127.148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.81254
PM7_Total_Energy_ev	-5501.68717
PM7_Electronic_Energy_ev	-51544.81274
PM7_Dipole_Debye	4.22397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	481.63
PM7_COSMO_Volue_cubic_ang	588.89
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.5630648631029986
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-3-methoxy-2-oxo-1-(2-phenylethyl)propyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)CCC(C(=O)COC)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
Canonical_SMILES	COCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CCc1ccccc1
InChI	1/C26H34N2O5/c1-19(2)16-23(28-26(31)33-17-21-12-8-5-9-13-21)25(30)27-22(24(29)18-32-3)15-14-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3,(H,27,30)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H34N2O5/c1-19(2)16-23(28-26(31)33-17-21-12-8-5-9-13-21)25(30)27-22(24(29)18-32-3)15-14-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3,(H,27,30)(H,28,31)/t22-,23-/m0/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,6,7,8,9,10,19,22,23,20,21,26,11,12,24,25,13,14,15,27,28,29,30,31,33,32/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s12;s13;s19;;s13s22;s14s23;s16s17s23;s14s24;s15s25;d13;d14;d15;s15s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;/rC:;7.0052,9.2335,0;-.8675,.4975,0;.8675,.4975,0;6.0052,9.2364,0;7.5077,8.3689,0;-.8675,1.5027,0;.8675,1.5027,0;5.5026,8.3659,0;7.0051,7.4984,0;0,2.0104,0;6,7.4925,0;0,6.7604,0;1.5,4.8944,0;4,5.7604,0;3.5,2.8944,0;2.5,1.8944,0;-2.5981,8.2604,0;0,3.7604,0;5.5,6.6264,0;-.866,7.2604,0;0,4.7604,0;2.5,3.8944,0;0,5.7604,0;2.5,4.8944,0;2.5,2.8944,0;1,5.7604,0;3.5,4.8944,0;.866,7.2604,0;1,4.0283,0;3.5,6.6264,0;5,5.7604,0;-1.7321,7.7604,0;0,-.5,0;7.2552,9.6665,0;-1.3001,.2469,0;1.3001,.2469,0;5.7558,9.6698,0;8.0077,8.3696,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.0026,8.3674,0;7.2564,7.0661,0;3.5,3.3944,0;3.5,2.3944,0;4,2.8944,0;3,1.8944,0;2,1.8944,0;2.5,1.3944,0;-2.3481,8.6934,0;-2.8481,7.8274,0;-3.0311,8.5104,0;-.5,3.7604,0;.5,3.7604,0;5.067,6.8764,0;5.933,6.3764,0;-.616,7.6934,0;-1.116,6.8274,0;-.5,4.7604,0;.5,4.7604,0;2,3.8944,0;3,3.8944,0;-.5,5.7604,0;2.5,5.3944,0;2,2.8944,0;1.25,6.1934,0;3.75,4.4614,0;
Duplicates	CHEMBL100095
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100095.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100095.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100095.sdf