CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03656 (3939)

Formula C₁₅H₁₇N₅O₆S

MW 395.39

InChIKey VLCQZHSMCYCDJL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.74

logP 1.9816

PSA 149.06

MR 92.7772

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.83405

PM7_Total_Energy_ev -4950.38327

PM7_Electronic_Energy_ev -39469.34626

PM7_Dipole_Debye 4.20959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 358.98

PM7_COSMO_Volue_cubic_ang 430.19

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 9.174

PM7_Global_Hardness_ev 4.587

PM7_Global_Softness_ev 0.21800741225201656

PM7_Chemical_Potential_ev -5.581

PM7_Electronigativity_ev 5.581

PM7_Back_Donation_Energy_ev -1.14675

PM7_Electrophilicity_ev 3.3951995857859165

OPENEYE_Name methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methyl-carbamoyl]sulfamoyl]benzoate

SMILES c1ccc(c(c1)C(=O)OC)S(=O)(=O)NC(=O)N(c2nc(nc(n2)OC)C)C

Canonical_SMILES COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C

InChI 1/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/f/h19H

InChI_3D 1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)

AuxInfo 1/1/N:12,13,15,14,1,2,3,4,7,5,6,10,8,9,11,16,17,18,19,20,21,22,23,24,26,25,27/E:(23,24)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;;s7;;;;d7s8;s7d9;d8s9;s11;s8s11s13;d10;d11;;;s9s14;s10s15;s6s19d23d24;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:-3.4716,-6.0079,0;-2.607,-6.5104,0;-3.4745,-5.0079,0;-1.7365,-6.0078,0;-2.604,-4.5053,0;-1.7306,-5.0027,0;;.8675,-1.5027,0;1.735,0,0;-2.6092,-2.7553,0;.0015,-3.0027,0;-.8675,.4974,0;1.7335,-3.0027,0;2.6054,1.4974,0;-3.4796,-1.2578,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.0015,-4.0027,0;.8675,-2.5027,0;-1.7446,-2.2527,0;-.8646,-2.5027,0;-1.3646,-3.6367,0;-.3646,-5.3687,0;2.6025,.4974,0;-3.4767,-2.2578,0;-.8646,-4.5027,0;-3.9046,-6.2579,0;-2.6078,-7.0104,0;-3.9079,-4.7585,0;-1.3042,-6.2591,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6188,.9312,0;1.9835,-2.5697,0;1.4835,-3.4357,0;2.1665,-3.2527,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-3.9796,-1.2593,0;-2.9796,-1.2564,0;-3.4811,-.7578,0;.4345,-4.2527,0;

Duplicates DB03656

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03656.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03656.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03656.sdf

Formula	C₁₅H₁₇N₅O₆S
MW	395.39
InChIKey	VLCQZHSMCYCDJL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.74
logP	1.9816
PSA	149.06
MR	92.7772
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.83405
PM7_Total_Energy_ev	-4950.38327
PM7_Electronic_Energy_ev	-39469.34626
PM7_Dipole_Debye	4.20959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	358.98
PM7_COSMO_Volue_cubic_ang	430.19
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	9.174
PM7_Global_Hardness_ev	4.587
PM7_Global_Softness_ev	0.21800741225201656
PM7_Chemical_Potential_ev	-5.581
PM7_Electronigativity_ev	5.581
PM7_Back_Donation_Energy_ev	-1.14675
PM7_Electrophilicity_ev	3.3951995857859165
OPENEYE_Name	methyl 2-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-methyl-carbamoyl]sulfamoyl]benzoate
SMILES	c1ccc(c(c1)C(=O)OC)S(=O)(=O)NC(=O)N(c2nc(nc(n2)OC)C)C
Canonical_SMILES	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C
InChI	1/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/f/h19H
InChI_3D	1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)
AuxInfo	1/1/N:12,13,15,14,1,2,3,4,7,5,6,10,8,9,11,16,17,18,19,20,21,22,23,24,26,25,27/E:(23,24)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;;s7;;;;d7s8;s7d9;d8s9;s11;s8s11s13;d10;d11;;;s9s14;s10s15;s6s19d23d24;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:-3.4716,-6.0079,0;-2.607,-6.5104,0;-3.4745,-5.0079,0;-1.7365,-6.0078,0;-2.604,-4.5053,0;-1.7306,-5.0027,0;;.8675,-1.5027,0;1.735,0,0;-2.6092,-2.7553,0;.0015,-3.0027,0;-.8675,.4974,0;1.7335,-3.0027,0;2.6054,1.4974,0;-3.4796,-1.2578,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.0015,-4.0027,0;.8675,-2.5027,0;-1.7446,-2.2527,0;-.8646,-2.5027,0;-1.3646,-3.6367,0;-.3646,-5.3687,0;2.6025,.4974,0;-3.4767,-2.2578,0;-.8646,-4.5027,0;-3.9046,-6.2579,0;-2.6078,-7.0104,0;-3.9079,-4.7585,0;-1.3042,-6.2591,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6188,.9312,0;1.9835,-2.5697,0;1.4835,-3.4357,0;2.1665,-3.2527,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-3.9796,-1.2593,0;-2.9796,-1.2564,0;-3.4811,-.7578,0;.4345,-4.2527,0;
Duplicates	DB03656
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03656.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03656.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03656.sdf