CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04579 (4886)

Formula C₁₆H₂₆N₂O₈

MW 374.39

InChIKey QMPAEYUADYAXIX-MCZORPLUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP -0.4202

PSA 154.56

MR 88.219

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.76267

PM7_Total_Energy_ev -5051.24106

PM7_Electronic_Energy_ev -39765.77108

PM7_Dipole_Debye 6.93909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev 0.309

PM7_COSMO_Area_square_ang 392.59

PM7_COSMO_Volue_cubic_ang 457.87

PM7_Electron_Affinity_ev -0.309

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 10.252

PM7_Global_Hardness_ev 5.126

PM7_Global_Softness_ev 0.19508388607101054

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.2815

PM7_Electrophilicity_ev 2.2633134022629733

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S},3~{S})-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoic acid

SMILES C(=O)(C1C(O1)C(=O)OCC)NC(C(=O)NC(C(=O)O)C(C)CC)C(C)O

Canonical_SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](O)C

InChI 1/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/f/h17-18,22H

InChI_3D 1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,12,15,16,14,13,5,6,3,1,4,2,18,17,25,21,19,22,24,20,26,23/E:(22,23)/F:7,8,9,10,11,12,15,16,14,13,5,6,3,1,4,2,18,17,25,21,19,24,22,20,26,23/rA:52cCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;;s7;s8;s3;s4;s9s11s14;s10s13;s1s13;s3s14;d1;d2;d3;d4;s5s6;s4;s16;s2s12;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s24;s25;/rC:-.1733,-.9849,0;1.9399,.3413,0;-1.4594,-3.297,0;-3.5572,-4.4509,0;;1,0,0;.3823,-5.1441,0;2.3568,-2.2714,0;-1.7607,-5.7824,0;-3.2559,-1.9655,0;-.6026,-4.9708,0;2.5312,-1.2867,0;-1.2862,-2.3121,0;-2.5723,-4.6242,0;-1.5874,-4.7975,0;-2.271,-2.1388,0;-1.1129,-1.3272,0;-2.399,-3.6393,0;.593,-1.6274,0;2.1143,1.326,0;-.6932,-3.9395,0;-3.8995,-3.5113,0;.5,.8682,0;-4.1997,-5.2172,0;-2.0977,-1.1539,0;2.7055,-.302,0;-.47,.1707,0;1.0866,-.4924,0;.2957,-5.6365,0;.469,-4.6516,0;.8747,-5.2307,0;2.8491,-2.3585,0;1.8645,-2.1842,0;2.2696,-2.7637,0;-2.2532,-5.6957,0;-1.2683,-5.869,0;-1.8474,-6.2748,0;-3.3425,-2.458,0;-3.1692,-1.4731,0;-3.7483,-1.8789,0;-.5159,-4.4784,0;-.6892,-5.4632,0;2.0388,-1.1995,0;3.0235,-1.3739,0;-.7937,-2.3987,0;-2.6589,-5.1166,0;-1.5008,-4.3051,0;-2.3577,-2.6312,0;-1.496,-1.006,0;-2.7822,-3.3181,0;-4.6921,-5.1305,0;-2.4809,-.8327,0;

Duplicates DB04579

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04579.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04579.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04579.sdf

Formula	C₁₆H₂₆N₂O₈
MW	374.39
InChIKey	QMPAEYUADYAXIX-MCZORPLUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	-0.4202
PSA	154.56
MR	88.219
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.76267
PM7_Total_Energy_ev	-5051.24106
PM7_Electronic_Energy_ev	-39765.77108
PM7_Dipole_Debye	6.93909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	0.309
PM7_COSMO_Area_square_ang	392.59
PM7_COSMO_Volue_cubic_ang	457.87
PM7_Electron_Affinity_ev	-0.309
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	10.252
PM7_Global_Hardness_ev	5.126
PM7_Global_Softness_ev	0.19508388607101054
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.2815
PM7_Electrophilicity_ev	2.2633134022629733
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S},3~{S})-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoic acid
SMILES	C(=O)(C1C(O1)C(=O)OCC)NC(C(=O)NC(C(=O)O)C(C)CC)C(C)O
Canonical_SMILES	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](O)C
InChI	1/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/f/h17-18,22H
InChI_3D	1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,12,15,16,14,13,5,6,3,1,4,2,18,17,25,21,19,22,24,20,26,23/E:(22,23)/F:7,8,9,10,11,12,15,16,14,13,5,6,3,1,4,2,18,17,25,21,19,24,22,20,26,23/rA:52cCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;;s7;s8;s3;s4;s9s11s14;s10s13;s1s13;s3s14;d1;d2;d3;d4;s5s6;s4;s16;s2s12;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s24;s25;/rC:-.1733,-.9849,0;1.9399,.3413,0;-1.4594,-3.297,0;-3.5572,-4.4509,0;;1,0,0;.3823,-5.1441,0;2.3568,-2.2714,0;-1.7607,-5.7824,0;-3.2559,-1.9655,0;-.6026,-4.9708,0;2.5312,-1.2867,0;-1.2862,-2.3121,0;-2.5723,-4.6242,0;-1.5874,-4.7975,0;-2.271,-2.1388,0;-1.1129,-1.3272,0;-2.399,-3.6393,0;.593,-1.6274,0;2.1143,1.326,0;-.6932,-3.9395,0;-3.8995,-3.5113,0;.5,.8682,0;-4.1997,-5.2172,0;-2.0977,-1.1539,0;2.7055,-.302,0;-.47,.1707,0;1.0866,-.4924,0;.2957,-5.6365,0;.469,-4.6516,0;.8747,-5.2307,0;2.8491,-2.3585,0;1.8645,-2.1842,0;2.2696,-2.7637,0;-2.2532,-5.6957,0;-1.2683,-5.869,0;-1.8474,-6.2748,0;-3.3425,-2.458,0;-3.1692,-1.4731,0;-3.7483,-1.8789,0;-.5159,-4.4784,0;-.6892,-5.4632,0;2.0388,-1.1995,0;3.0235,-1.3739,0;-.7937,-2.3987,0;-2.6589,-5.1166,0;-1.5008,-4.3051,0;-2.3577,-2.6312,0;-1.496,-1.006,0;-2.7822,-3.3181,0;-4.6921,-5.1305,0;-2.4809,-.8327,0;
Duplicates	DB04579
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04579.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04579.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04579.sdf