CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100227 (248)

Formula C₂₁H₂₉N₅O₅

MW 431.49

InChIKey ROEVJNVNQYBLEQ-YKMMICOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 60

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 0.83

logP 2.15178

PSA 149.42

MR 111.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.95888

PM7_Total_Energy_ev -5379.66213

PM7_Electronic_Energy_ev -47855.39547

PM7_Dipole_Debye 1.70946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 429.45

PM7_COSMO_Volue_cubic_ang 540.36

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 9.676

PM7_Global_Hardness_ev 4.838

PM7_Global_Softness_ev 0.20669698222405952

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.2095

PM7_Electrophilicity_ev 2.506782244729227

OPENEYE_Name benzyl ~{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)OCc1ccccc1

Canonical_SMILES N#CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C

InChI 1/C21H29N5O5/c1-14(2)11-17(26-21(30)31-13-16-7-5-4-6-8-16)20(29)25-15(3)19(28)24-12-18(27)23-10-9-22/h4-8,14-15,17H,10-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/f/h23-26H

InChI_3D 1S/C21H29N5O5/c1-14(2)11-17(26-21(30)31-13-16-7-5-4-6-8-16)20(29)25-15(3)19(28)24-12-18(27)23-10-9-22/h4-8,14-15,17H,10-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t15-,17-/m0/s1

AuxInfo 1/1/N:13,14,12,2,3,4,5,6,1,15,18,17,16,21,19,7,20,8,9,10,11,22,23,24,25,26,27,28,29,30,31/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;;;;s1;s7;s8;;s9s12;s10s18;s13s14s18;t1;s8s15;s9s17;s10s19;s11s20;d8;d9;d10;d11;s11s16;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s24;s25;s26;/rC:-2.8301,12.5726,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.3301,9.9745,0;-3.8301,7.3764,0;-3.4641,5.0104,0;-.866,4.5104,0;-4.8301,5.6444,0;-2.7321,2.2783,0;-4.0981,1.9123,0;-3.3301,11.7066,0;0,3.0104,0;-3.8301,9.1085,0;-3.0981,3.6444,0;-4.3301,6.5104,0;-2.5981,4.5104,0;-3.5981,2.7783,0;-2.3301,13.4386,0;-3.8301,10.8405,0;-4.3301,8.2424,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-2.3301,9.9745,0;-2.8301,7.3764,0;-4.3301,4.5104,0;-.866,5.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,5.3944,0;-5.2631,5.8944,0;-5.0801,5.2114,0;-2.4821,2.7114,0;-2.9821,1.8453,0;-2.299,2.0283,0;-3.6651,1.6623,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-2.8971,11.4566,0;-3.7631,11.9566,0;-.5,3.0104,0;.5,3.0104,0;-3.3971,8.8585,0;-4.2631,9.3585,0;-2.6651,3.3944,0;-3.5311,3.8944,0;-4.7631,6.7604,0;-2.3481,4.9434,0;-4.0311,3.0283,0;-4.3301,10.8405,0;-4.8301,8.2424,0;-3.0311,6.2604,0;-1.7321,3.5104,0;

Duplicates CHEMBL100227

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100227.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100227.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100227.sdf

Formula	C₂₁H₂₉N₅O₅
MW	431.49
InChIKey	ROEVJNVNQYBLEQ-YKMMICOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	60
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	0.83
logP	2.15178
PSA	149.42
MR	111.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.95888
PM7_Total_Energy_ev	-5379.66213
PM7_Electronic_Energy_ev	-47855.39547
PM7_Dipole_Debye	1.70946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	429.45
PM7_COSMO_Volue_cubic_ang	540.36
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	9.676
PM7_Global_Hardness_ev	4.838
PM7_Global_Softness_ev	0.20669698222405952
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.2095
PM7_Electrophilicity_ev	2.506782244729227
OPENEYE_Name	benzyl ~{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)OCc1ccccc1
Canonical_SMILES	N#CCNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C
InChI	1/C21H29N5O5/c1-14(2)11-17(26-21(30)31-13-16-7-5-4-6-8-16)20(29)25-15(3)19(28)24-12-18(27)23-10-9-22/h4-8,14-15,17H,10-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/f/h23-26H
InChI_3D	1S/C21H29N5O5/c1-14(2)11-17(26-21(30)31-13-16-7-5-4-6-8-16)20(29)25-15(3)19(28)24-12-18(27)23-10-9-22/h4-8,14-15,17H,10-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t15-,17-/m0/s1
AuxInfo	1/1/N:13,14,12,2,3,4,5,6,1,15,18,17,16,21,19,7,20,8,9,10,11,22,23,24,25,26,27,28,29,30,31/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;;;;s1;s7;s8;;s9s12;s10s18;s13s14s18;t1;s8s15;s9s17;s10s19;s11s20;d8;d9;d10;d11;s11s16;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s24;s25;s26;/rC:-2.8301,12.5726,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.3301,9.9745,0;-3.8301,7.3764,0;-3.4641,5.0104,0;-.866,4.5104,0;-4.8301,5.6444,0;-2.7321,2.2783,0;-4.0981,1.9123,0;-3.3301,11.7066,0;0,3.0104,0;-3.8301,9.1085,0;-3.0981,3.6444,0;-4.3301,6.5104,0;-2.5981,4.5104,0;-3.5981,2.7783,0;-2.3301,13.4386,0;-3.8301,10.8405,0;-4.3301,8.2424,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-2.3301,9.9745,0;-2.8301,7.3764,0;-4.3301,4.5104,0;-.866,5.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3971,5.3944,0;-5.2631,5.8944,0;-5.0801,5.2114,0;-2.4821,2.7114,0;-2.9821,1.8453,0;-2.299,2.0283,0;-3.6651,1.6623,0;-4.3481,1.4793,0;-4.5311,2.1623,0;-2.8971,11.4566,0;-3.7631,11.9566,0;-.5,3.0104,0;.5,3.0104,0;-3.3971,8.8585,0;-4.2631,9.3585,0;-2.6651,3.3944,0;-3.5311,3.8944,0;-4.7631,6.7604,0;-2.3481,4.9434,0;-4.0311,3.0283,0;-4.3301,10.8405,0;-4.8301,8.2424,0;-3.0311,6.2604,0;-1.7321,3.5104,0;
Duplicates	CHEMBL100227
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100227.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100227.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100227.sdf