CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101077 (1147)

Formula C₁₉H₃₃N₅O₅

MW 411.5

InChIKey HTZCKWBGKSIZLQ-KWWUYQCLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.99768

PSA 149.42

MR 106.417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.94649

PM7_Total_Energy_ev -5188.99171

PM7_Electronic_Energy_ev -46728.57698

PM7_Dipole_Debye 1.46992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.772

PM7_LUMO_Energy_ev 0.136

PM7_COSMO_Area_square_ang 423.47

PM7_COSMO_Volue_cubic_ang 535.49

PM7_Electron_Affinity_ev -0.136

PM7_Ionization_Energy_ev 9.772

PM7_Energy_Gap_ev 9.908

PM7_Global_Hardness_ev 4.954

PM7_Global_Softness_ev 0.20185708518368994

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -1.2385

PM7_Electrophilicity_ev 2.3428667743237788

OPENEYE_Name 2,2-dimethylpropyl ~{N}-[(1~{S})-1-[[(1~{S})-2-[[2-(cyanomethylamino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES C(#N)CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)OCC(C)(C)C

Canonical_SMILES N#CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC(C)(C)C)CC(C)C)C

InChI 1/C19H33N5O5/c1-12(2)9-14(24-18(28)29-11-19(4,5)6)17(27)23-13(3)16(26)22-10-15(25)21-8-7-20/h12-14H,8-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/f/h21-24H

InChI_3D 1S/C19H33N5O5/c1-12(2)9-14(24-18(28)29-11-19(4,5)6)17(27)23-13(3)16(26)22-10-15(25)21-8-7-20/h12-14H,8-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/t13-,14-/m0/s1

AuxInfo 1/1/N:7,8,6,9,10,11,1,12,14,13,15,18,16,17,2,3,4,5,19,20,21,22,23,24,25,26,27,28,29/E:(1,2)(4,5,6)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2;;;s3s6;s4s14;s7s8s14;s9s10s11s15;t1;s2s12;s3s13;s4s16;s5s17;d2;d3;d4;d5;s5s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;2.5,.866,0;5,1.7321,0;6.2321,2.5981,0;7.0981,4.8301,0;4,3.4641,0;9.3301,3.2321,0;9.6962,4.5981,0;5.5981,7.6962,0;4.5981,6.6962,0;6.5981,6.6962,0;1,0,0;3.5,.866,0;7.9641,3.5981,0;5.5981,5.6962,0;4.5,2.5981,0;7.0981,3.0981,0;8.8301,4.0981,0;5.5981,6.6962,0;-1,0,0;2,0,0;4.5,.866,0;5.366,3.0981,0;6.5981,3.9641,0;2,1.7321,0;6,1.7321,0;6.2321,1.5981,0;8.0981,4.8301,0;6.5981,5.6962,0;3.567,3.2141,0;4.433,3.7141,0;3.75,3.8971,0;8.8971,2.9821,0;9.7631,3.4821,0;9.5801,2.799,0;9.9462,4.1651,0;9.4462,5.0311,0;10.1292,4.8481,0;6.0981,7.6962,0;5.0981,7.6962,0;5.5981,8.1962,0;4.5981,7.1962,0;4.5981,6.1962,0;4.0981,6.6962,0;6.5981,6.1962,0;6.5981,7.1962,0;7.0981,6.6962,0;1,.5,0;1,-.5,0;3.5,1.366,0;3.5,.366,0;7.7141,4.0311,0;8.2141,3.1651,0;5.5981,5.1962,0;5.0981,5.6962,0;4.067,2.3481,0;7.3481,2.6651,0;8.5801,4.5311,0;2.25,-.433,0;4.75,.433,0;5.366,3.5981,0;6.0981,3.9641,0;

Duplicates CHEMBL101077

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101077.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101077.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101077.sdf

Formula	C₁₉H₃₃N₅O₅
MW	411.5
InChIKey	HTZCKWBGKSIZLQ-KWWUYQCLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.99768
PSA	149.42
MR	106.417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.94649
PM7_Total_Energy_ev	-5188.99171
PM7_Electronic_Energy_ev	-46728.57698
PM7_Dipole_Debye	1.46992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.772
PM7_LUMO_Energy_ev	0.136
PM7_COSMO_Area_square_ang	423.47
PM7_COSMO_Volue_cubic_ang	535.49
PM7_Electron_Affinity_ev	-0.136
PM7_Ionization_Energy_ev	9.772
PM7_Energy_Gap_ev	9.908
PM7_Global_Hardness_ev	4.954
PM7_Global_Softness_ev	0.20185708518368994
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-1.2385
PM7_Electrophilicity_ev	2.3428667743237788
OPENEYE_Name	2,2-dimethylpropyl ~{N}-[(1~{S})-1-[[(1~{S})-2-[[2-(cyanomethylamino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	C(#N)CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)OCC(C)(C)C
Canonical_SMILES	N#CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC(C)(C)C)CC(C)C)C
InChI	1/C19H33N5O5/c1-12(2)9-14(24-18(28)29-11-19(4,5)6)17(27)23-13(3)16(26)22-10-15(25)21-8-7-20/h12-14H,8-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/f/h21-24H
InChI_3D	1S/C19H33N5O5/c1-12(2)9-14(24-18(28)29-11-19(4,5)6)17(27)23-13(3)16(26)22-10-15(25)21-8-7-20/h12-14H,8-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28)/t13-,14-/m0/s1
AuxInfo	1/1/N:7,8,6,9,10,11,1,12,14,13,15,18,16,17,2,3,4,5,19,20,21,22,23,24,25,26,27,28,29/E:(1,2)(4,5,6)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2;;;s3s6;s4s14;s7s8s14;s9s10s11s15;t1;s2s12;s3s13;s4s16;s5s17;d2;d3;d4;d5;s5s15;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;2.5,.866,0;5,1.7321,0;6.2321,2.5981,0;7.0981,4.8301,0;4,3.4641,0;9.3301,3.2321,0;9.6962,4.5981,0;5.5981,7.6962,0;4.5981,6.6962,0;6.5981,6.6962,0;1,0,0;3.5,.866,0;7.9641,3.5981,0;5.5981,5.6962,0;4.5,2.5981,0;7.0981,3.0981,0;8.8301,4.0981,0;5.5981,6.6962,0;-1,0,0;2,0,0;4.5,.866,0;5.366,3.0981,0;6.5981,3.9641,0;2,1.7321,0;6,1.7321,0;6.2321,1.5981,0;8.0981,4.8301,0;6.5981,5.6962,0;3.567,3.2141,0;4.433,3.7141,0;3.75,3.8971,0;8.8971,2.9821,0;9.7631,3.4821,0;9.5801,2.799,0;9.9462,4.1651,0;9.4462,5.0311,0;10.1292,4.8481,0;6.0981,7.6962,0;5.0981,7.6962,0;5.5981,8.1962,0;4.5981,7.1962,0;4.5981,6.1962,0;4.0981,6.6962,0;6.5981,6.1962,0;6.5981,7.1962,0;7.0981,6.6962,0;1,.5,0;1,-.5,0;3.5,1.366,0;3.5,.366,0;7.7141,4.0311,0;8.2141,3.1651,0;5.5981,5.1962,0;5.0981,5.6962,0;4.067,2.3481,0;7.3481,2.6651,0;8.5801,4.5311,0;2.25,-.433,0;4.75,.433,0;5.366,3.5981,0;6.0981,3.9641,0;
Duplicates	CHEMBL101077
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101077.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101077.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101077.sdf