CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08482 (8090)

Formula C₁₉H₃₅N₃O₆

MW 401.5

InChIKey XKRONJXEXGFBRZ-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.3156

PSA 133.83

MR 104.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.17012

PM7_Total_Energy_ev -5137.95248

PM7_Electronic_Energy_ev -45158.75262

PM7_Dipole_Debye 6.12056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev 0.598

PM7_COSMO_Area_square_ang 431.24

PM7_COSMO_Volue_cubic_ang 519.08

PM7_Electron_Affinity_ev -0.598

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 10.129

PM7_Global_Hardness_ev 5.0645

PM7_Global_Softness_ev 0.19745285813012142

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -1.266125

PM7_Electrophilicity_ev 1.969554965939382

OPENEYE_Name ethyl (2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoate

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)OCC)C)CC(C)C)CC(C)C)NO

Canonical_SMILES CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)CC(C)C)C

InChI 1/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/f/h20-22H

InChI_3D 1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1

AuxInfo 1/1/N:5,7,8,9,10,6,14,12,13,11,18,19,17,15,16,1,2,3,4,21,20,22,23,24,25,26,27,28/E:(2,3)(4,5)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;;;s5;s2s11s12;s3s13;s4s6;s7s8s12;s9s10s13;s2s16;s3s17;s1;d1;d2;d3;d4;s22;s4s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;/rC:;-1.866,-1.2321,0;-3.866,-2.9641,0;-3,-5.1962,0;-4.7321,-7.1962,0;-4.7321,-4.1962,0;-2.5981,1.5,0;-3.9641,1.134,0;-4.5981,-.2321,0;-5.9641,-.5981,0;-.5,-.866,0;-2.2321,.134,0;-4.2321,-1.5981,0;-3.866,-6.6962,0;-1.366,-.366,0;-3.366,-2.0981,0;-3.866,-4.6962,0;-3.0981,.634,0;-5.0981,-1.0981,0;-2.866,-1.2321,0;-3.366,-3.8301,0;-.5,.866,0;1,0,0;-1.366,-2.0981,0;-4.866,-2.9641,0;-2.134,-4.6962,0;0,1.7321,0;-3,-6.1962,0;-4.9821,-6.7631,0;-4.4821,-7.6292,0;-5.1651,-7.4462,0;-4.4821,-3.7631,0;-4.9821,-4.6292,0;-5.1651,-3.9462,0;-2.1651,1.25,0;-3.0311,1.75,0;-2.3481,1.933,0;-3.7141,1.567,0;-4.2141,.701,0;-4.3971,1.384,0;-5.0311,.0179,0;-4.1651,-.4821,0;-4.3481,.201,0;-6.2141,-1.0311,0;-5.7141,-.1651,0;-6.3971,-.3481,0;-.067,-1.116,0;-.75,-1.299,0;-1.9821,.567,0;-2.4821,-.299,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-4.116,-6.2631,0;-3.616,-7.1292,0;-1.116,.067,0;-2.933,-2.3481,0;-4.116,-5.1292,0;-3.3481,.201,0;-5.3481,-1.5311,0;-3.116,-.799,0;-2.866,-3.8301,0;-1,.866,0;-.25,2.1651,0;

Duplicates DB08482

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08482.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08482.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08482.sdf

Formula	C₁₉H₃₅N₃O₆
MW	401.5
InChIKey	XKRONJXEXGFBRZ-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.3156
PSA	133.83
MR	104.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.17012
PM7_Total_Energy_ev	-5137.95248
PM7_Electronic_Energy_ev	-45158.75262
PM7_Dipole_Debye	6.12056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	0.598
PM7_COSMO_Area_square_ang	431.24
PM7_COSMO_Volue_cubic_ang	519.08
PM7_Electron_Affinity_ev	-0.598
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	10.129
PM7_Global_Hardness_ev	5.0645
PM7_Global_Softness_ev	0.19745285813012142
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-1.266125
PM7_Electrophilicity_ev	1.969554965939382
OPENEYE_Name	ethyl (2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoate
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)OCC)C)CC(C)C)CC(C)C)NO
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)CC(C)C)C
InChI	1/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/f/h20-22H
InChI_3D	1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
AuxInfo	1/1/N:5,7,8,9,10,6,14,12,13,11,18,19,17,15,16,1,2,3,4,21,20,22,23,24,25,26,27,28/E:(2,3)(4,5)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;;;s5;s2s11s12;s3s13;s4s6;s7s8s12;s9s10s13;s2s16;s3s17;s1;d1;d2;d3;d4;s22;s4s14;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;/rC:;-1.866,-1.2321,0;-3.866,-2.9641,0;-3,-5.1962,0;-4.7321,-7.1962,0;-4.7321,-4.1962,0;-2.5981,1.5,0;-3.9641,1.134,0;-4.5981,-.2321,0;-5.9641,-.5981,0;-.5,-.866,0;-2.2321,.134,0;-4.2321,-1.5981,0;-3.866,-6.6962,0;-1.366,-.366,0;-3.366,-2.0981,0;-3.866,-4.6962,0;-3.0981,.634,0;-5.0981,-1.0981,0;-2.866,-1.2321,0;-3.366,-3.8301,0;-.5,.866,0;1,0,0;-1.366,-2.0981,0;-4.866,-2.9641,0;-2.134,-4.6962,0;0,1.7321,0;-3,-6.1962,0;-4.9821,-6.7631,0;-4.4821,-7.6292,0;-5.1651,-7.4462,0;-4.4821,-3.7631,0;-4.9821,-4.6292,0;-5.1651,-3.9462,0;-2.1651,1.25,0;-3.0311,1.75,0;-2.3481,1.933,0;-3.7141,1.567,0;-4.2141,.701,0;-4.3971,1.384,0;-5.0311,.0179,0;-4.1651,-.4821,0;-4.3481,.201,0;-6.2141,-1.0311,0;-5.7141,-.1651,0;-6.3971,-.3481,0;-.067,-1.116,0;-.75,-1.299,0;-1.9821,.567,0;-2.4821,-.299,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-4.116,-6.2631,0;-3.616,-7.1292,0;-1.116,.067,0;-2.933,-2.3481,0;-4.116,-5.1292,0;-3.3481,.201,0;-5.3481,-1.5311,0;-3.116,-.799,0;-2.866,-3.8301,0;-1,.866,0;-.25,2.1651,0;
Duplicates	DB08482
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08482.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08482.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08482.sdf