CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02146_p7 (2410)

Formula C₁₈H₂₉N₈O₆S

MW 485.54

InChIKey WDLCRTLULMGVMR-KDGUEBNBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -3.26

logP -0.6955

PSA 248.47

MR 121.355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.94127

PM7_Total_Energy_ev -6044.06824

PM7_Electronic_Energy_ev -55065.69509

PM7_Dipole_Debye 19.12243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.7

PM7_LUMO_Energy_ev 0.752

PM7_COSMO_Area_square_ang 451.91

PM7_COSMO_Volue_cubic_ang 563.09

PM7_Electron_Affinity_ev -0.752

PM7_Ionization_Energy_ev 5.7

PM7_Energy_Gap_ev 6.452

PM7_Global_Hardness_ev 3.226

PM7_Global_Softness_ev 0.30998140111593303

PM7_Chemical_Potential_ev -2.474

PM7_Electronigativity_ev 2.474

PM7_Back_Donation_Energy_ev -0.8065

PM7_Electrophilicity_ev 0.9486478611283323

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1(nc(nc(n1)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])NC(C)C)NCC

Canonical_SMILES CCNc1nc(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])nc(n1)NC(C)C

InChI 1/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/p-1/fC18H29N8O6S/h19-23H/q-1

InChI_3D 1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/p+1/t10-,11-/m0/s1

AuxInfo 1/1/N:8,9,10,14,13,11,12,15,18,17,16,4,6,5,7,1,2,3,22,23,25,24,26,19,20,21,27,29,31,28,30,32,33/E:(2,3)(28,29)(31,32)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s6;s11;s8;;s5s15;s7s13;s9s10;d1s2;s1d3;d2s3;s17;s1s14;s2s18;s5s12;s4s16;d4;d5;d6;d7;s6;s7;s3s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s23;s24;s25;s26;s22;/rC:;.8675,-1.5027,0;1.735,0,0;4.1058,1.627,0;2.6113,3.4974,0;1.7527,6,0;7.1088,2.6181,0;-1.8704,1.4945,0;1.2335,-3.8687,0;2.2335,-2.1367,0;5.1058,1.624,0;1.7498,5,0;6.1058,1.6211,0;-.8704,1.4974,0;2.6054,1.4974,0;2.6084,2.4974,0;7.1058,1.6181,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;8.1058,1.6152,0;-.8675,.4974,0;.8675,-2.5027,0;1.7468,4,0;3.6084,2.4945,0;3.6033,.7624,0;3.4788,3.9949,0;2.6202,6.4974,0;6.2442,3.1207,0;.8882,6.5025,0;7.9763,3.1156,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;5.1044,1.124,0;5.1073,2.124,0;2.2498,4.9985,0;1.2498,5.0015,0;6.1044,1.1211,0;6.1073,2.1211,0;-.3704,1.4989,0;-.8719,1.9974,0;3.1054,1.496,0;2.1054,1.4989,0;2.1084,2.4989,0;7.1043,1.1181,0;2.1665,-3.2527,0;8.1043,1.1152,0;8.1073,2.1152,0;-1.2998,.2462,0;.4345,-2.7527,0;1.3131,3.7513,0;3.8597,2.9268,0;8.6058,1.6137,0;

Duplicates DB02146_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p7.sdf

Formula	C₁₈H₂₉N₈O₆S
MW	485.54
InChIKey	WDLCRTLULMGVMR-KDGUEBNBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-3.26
logP	-0.6955
PSA	248.47
MR	121.355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.94127
PM7_Total_Energy_ev	-6044.06824
PM7_Electronic_Energy_ev	-55065.69509
PM7_Dipole_Debye	19.12243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.7
PM7_LUMO_Energy_ev	0.752
PM7_COSMO_Area_square_ang	451.91
PM7_COSMO_Volue_cubic_ang	563.09
PM7_Electron_Affinity_ev	-0.752
PM7_Ionization_Energy_ev	5.7
PM7_Energy_Gap_ev	6.452
PM7_Global_Hardness_ev	3.226
PM7_Global_Softness_ev	0.30998140111593303
PM7_Chemical_Potential_ev	-2.474
PM7_Electronigativity_ev	2.474
PM7_Back_Donation_Energy_ev	-0.8065
PM7_Electrophilicity_ev	0.9486478611283323
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1(nc(nc(n1)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])NC(C)C)NCC
Canonical_SMILES	CCNc1nc(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])nc(n1)NC(C)C
InChI	1/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/p-1/fC18H29N8O6S/h19-23H/q-1
InChI_3D	1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/p+1/t10-,11-/m0/s1
AuxInfo	1/1/N:8,9,10,14,13,11,12,15,18,17,16,4,6,5,7,1,2,3,22,23,25,24,26,19,20,21,27,29,31,28,30,32,33/E:(2,3)(28,29)(31,32)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s6;s11;s8;;s5s15;s7s13;s9s10;d1s2;s1d3;d2s3;s17;s1s14;s2s18;s5s12;s4s16;d4;d5;d6;d7;s6;s7;s3s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s23;s24;s25;s26;s22;/rC:;.8675,-1.5027,0;1.735,0,0;4.1058,1.627,0;2.6113,3.4974,0;1.7527,6,0;7.1088,2.6181,0;-1.8704,1.4945,0;1.2335,-3.8687,0;2.2335,-2.1367,0;5.1058,1.624,0;1.7498,5,0;6.1058,1.6211,0;-.8704,1.4974,0;2.6054,1.4974,0;2.6084,2.4974,0;7.1058,1.6181,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;8.1058,1.6152,0;-.8675,.4974,0;.8675,-2.5027,0;1.7468,4,0;3.6084,2.4945,0;3.6033,.7624,0;3.4788,3.9949,0;2.6202,6.4974,0;6.2442,3.1207,0;.8882,6.5025,0;7.9763,3.1156,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;2.4835,-1.7037,0;5.1044,1.124,0;5.1073,2.124,0;2.2498,4.9985,0;1.2498,5.0015,0;6.1044,1.1211,0;6.1073,2.1211,0;-.3704,1.4989,0;-.8719,1.9974,0;3.1054,1.496,0;2.1054,1.4989,0;2.1084,2.4989,0;7.1043,1.1181,0;2.1665,-3.2527,0;8.1043,1.1152,0;8.1073,2.1152,0;-1.2998,.2462,0;.4345,-2.7527,0;1.3131,3.7513,0;3.8597,2.9268,0;8.6058,1.6137,0;
Duplicates	DB02146_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02146_p7.sdf