CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111262_s0 (12249)

Formula C₂₂H₃₆N₄O₄

MW 420.55

InChIKey SMZPWUUYPYYHIV-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.1853

PSA 111.63

MR 117.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.85255

PM7_Total_Energy_ev -5114.62922

PM7_Electronic_Energy_ev -49856.93823

PM7_Dipole_Debye 3.10161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 418.45

PM7_COSMO_Volue_cubic_ang 555.39

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 2.567182897071872

OPENEYE_Name (2~{R},3~{S})-3-[formyl(hydroxy)amino]-2-isobutyl-4-methyl-~{N}-[(1~{S},2~{S})-2-methyl-1-(2-pyridylcarbamoyl)butyl]pentanamide

SMILES c1ccnc(c1)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)C(C(C)C)N(C=O)O

Canonical_SMILES CC[C@@H]([C@@H](C(=O)Nc1ccccn1)NC(=O)[C@@H]([C@@H](N(C=O)O)C(C)C)CC(C)C)C

InChI 1/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/f/h24-25H

InChI_3D 1S/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/t16-,17+,19-,20-/m0/s1

AuxInfo 1/1/N:9,10,11,12,13,14,15,1,2,3,4,16,6,19,20,21,17,5,18,22,7,8,23,24,25,26,27,28,29,30/E:(2,3)(4,5)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;;;;;s9;;s7s16;s8;s10s11s16;s12s13;s14s15s18;s17s20;d4s5;s5s8;s7s18;s6s22;d6;d7;d8;s26;s1;s2;s3;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.8269,-.1159,0;4.9645,1.1246,0;2.5995,1.4976,0;3.3397,4.2275,0;4.2244,-1.6053,0;2.8594,-1.2352,0;6.6995,2.1195,0;8.0644,1.7494,0;5.202,2.9899,0;3.8371,3.36,0;4.5944,-.2404,0;5.4619,.2571,0;3.467,1.995,0;3.7269,-.7378,0;7.1969,1.252,0;4.3345,2.4925,0;6.3294,.7545,0;0,2.0104,0;1.735,2.0001,0;3.9645,1.1275,0;6.8269,-.113,0;8.3243,-.9834,0;5.467,1.9891,0;2.5966,.4976,0;6.3243,-.9775,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.0781,.3164,0;3.7734,4.4762,0;2.9059,3.9787,0;3.0909,4.6612,0;4.6581,-1.3566,0;3.7906,-1.854,0;4.4731,-2.039,0;2.6107,-.8015,0;3.1082,-1.669,0;2.4257,-1.484,0;6.2657,1.8707,0;7.1332,2.3682,0;6.4508,2.5532,0;8.3131,1.3157,0;7.8157,2.1832,0;8.4982,1.9981,0;4.9533,3.4237,0;5.4508,2.5562,0;5.6358,3.2386,0;3.4033,3.1113,0;4.2708,3.6087,0;4.8431,-.6741,0;4.3457,.1934,0;5.7106,-.1767,0;3.2183,2.4288,0;3.4782,-.304,0;7.4456,.8182,0;4.5833,2.0587,0;6.0807,1.1883,0;1.7365,2.5001,0;3.7132,.6953,0;6.573,-1.4113,0;

Duplicates CHEMBL111262_s0;CHEMBL514958

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111262_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111262_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111262_s0.sdf

Formula	C₂₂H₃₆N₄O₄
MW	420.55
InChIKey	SMZPWUUYPYYHIV-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.1853
PSA	111.63
MR	117.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.85255
PM7_Total_Energy_ev	-5114.62922
PM7_Electronic_Energy_ev	-49856.93823
PM7_Dipole_Debye	3.10161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	418.45
PM7_COSMO_Volue_cubic_ang	555.39
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	2.567182897071872
OPENEYE_Name	(2~{R},3~{S})-3-[formyl(hydroxy)amino]-2-isobutyl-4-methyl-~{N}-[(1~{S},2~{S})-2-methyl-1-(2-pyridylcarbamoyl)butyl]pentanamide
SMILES	c1ccnc(c1)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)C(C(C)C)N(C=O)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)Nc1ccccn1)NC(=O)[C@@H]([C@@H](N(C=O)O)C(C)C)CC(C)C)C
InChI	1/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/f/h24-25H
InChI_3D	1S/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/t16-,17+,19-,20-/m0/s1
AuxInfo	1/1/N:9,10,11,12,13,14,15,1,2,3,4,16,6,19,20,21,17,5,18,22,7,8,23,24,25,26,27,28,29,30/E:(2,3)(4,5)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;;;;;s9;;s7s16;s8;s10s11s16;s12s13;s14s15s18;s17s20;d4s5;s5s8;s7s18;s6s22;d6;d7;d8;s26;s1;s2;s3;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s24;s25;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.8269,-.1159,0;4.9645,1.1246,0;2.5995,1.4976,0;3.3397,4.2275,0;4.2244,-1.6053,0;2.8594,-1.2352,0;6.6995,2.1195,0;8.0644,1.7494,0;5.202,2.9899,0;3.8371,3.36,0;4.5944,-.2404,0;5.4619,.2571,0;3.467,1.995,0;3.7269,-.7378,0;7.1969,1.252,0;4.3345,2.4925,0;6.3294,.7545,0;0,2.0104,0;1.735,2.0001,0;3.9645,1.1275,0;6.8269,-.113,0;8.3243,-.9834,0;5.467,1.9891,0;2.5966,.4976,0;6.3243,-.9775,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.0781,.3164,0;3.7734,4.4762,0;2.9059,3.9787,0;3.0909,4.6612,0;4.6581,-1.3566,0;3.7906,-1.854,0;4.4731,-2.039,0;2.6107,-.8015,0;3.1082,-1.669,0;2.4257,-1.484,0;6.2657,1.8707,0;7.1332,2.3682,0;6.4508,2.5532,0;8.3131,1.3157,0;7.8157,2.1832,0;8.4982,1.9981,0;4.9533,3.4237,0;5.4508,2.5562,0;5.6358,3.2386,0;3.4033,3.1113,0;4.2708,3.6087,0;4.8431,-.6741,0;4.3457,.1934,0;5.7106,-.1767,0;3.2183,2.4288,0;3.4782,-.304,0;7.4456,.8182,0;4.5833,2.0587,0;6.0807,1.1883,0;1.7365,2.5001,0;3.7132,.6953,0;6.573,-1.4113,0;
Duplicates	CHEMBL111262_s0;CHEMBL514958
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111262_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111262_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111262_s0.sdf