CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39678 (12806)

Formula C₁₄H₁₅N₅O₆S

MW 381.36

InChIKey RSMUVYRMZCOLBH-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.87

logP 2.0303

PSA 157.85

MR 87.8759

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.20047

PM7_Total_Energy_ev -4800.71765

PM7_Electronic_Energy_ev -36222.00118

PM7_Dipole_Debye 4.41468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.473

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 356.52

PM7_COSMO_Volue_cubic_ang 402.63

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 10.473

PM7_Energy_Gap_ev 9.427

PM7_Global_Hardness_ev 4.7135

PM7_Global_Softness_ev 0.21215657154980375

PM7_Chemical_Potential_ev -5.7595

PM7_Electronigativity_ev 5.7595

PM7_Back_Donation_Energy_ev -1.178375

PM7_Electrophilicity_ev 3.5188119497188923

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

SMILES c1ccc(c(c1)C(=O)OC)S(=O)(=O)NC(=O)Nc2nc(nc(n2)OC)C

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

InChI 1/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)/f/h17,19H

InChI_3D 1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)

AuxInfo 1/1/N:12,14,13,1,2,3,4,7,5,6,10,8,11,9,15,16,18,17,19,20,21,22,23,25,24,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;;s7;;;d7s8;s7d9;d8s9;s8s11;s11;d10;d11;;;s9s13;s10s14;s6s19d22d23;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;/rC:-4.9872,-4.8829,0;-4.1226,-5.3854,0;-4.9901,-3.8829,0;-3.2521,-4.8828,0;-4.1196,-3.3803,0;-3.2461,-3.8777,0;;.8675,-1.5027,0;1.735,0,0;-4.1225,-2.3803,0;.0015,-3.0027,0;-.8675,.4974,0;2.6054,1.4974,0;-3.2609,-.8777,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-.8646,-2.5027,0;-4.99,-1.8828,0;.0015,-4.0027,0;-1.2306,-3.8687,0;-2.2306,-2.1367,0;2.6025,.4974,0;-3.258,-1.8777,0;-1.7306,-3.0027,0;-5.4202,-5.1329,0;-4.1233,-5.8854,0;-5.4235,-3.6335,0;-2.8198,-5.1341,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6188,.9312,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-2.7609,-.8763,0;-3.7609,-.8792,0;-3.2624,-.3777,0;1.3005,-2.7527,0;-.8646,-2.0027,0;

Duplicates ChEBI39678

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39678.sdf

Formula	C₁₄H₁₅N₅O₆S
MW	381.36
InChIKey	RSMUVYRMZCOLBH-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.87
logP	2.0303
PSA	157.85
MR	87.8759
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.20047
PM7_Total_Energy_ev	-4800.71765
PM7_Electronic_Energy_ev	-36222.00118
PM7_Dipole_Debye	4.41468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.473
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	356.52
PM7_COSMO_Volue_cubic_ang	402.63
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	10.473
PM7_Energy_Gap_ev	9.427
PM7_Global_Hardness_ev	4.7135
PM7_Global_Softness_ev	0.21215657154980375
PM7_Chemical_Potential_ev	-5.7595
PM7_Electronigativity_ev	5.7595
PM7_Back_Donation_Energy_ev	-1.178375
PM7_Electrophilicity_ev	3.5188119497188923
OPENEYE_Name	methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
SMILES	c1ccc(c(c1)C(=O)OC)S(=O)(=O)NC(=O)Nc2nc(nc(n2)OC)C
Canonical_SMILES	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC
InChI	1/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)/f/h17,19H
InChI_3D	1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
AuxInfo	1/1/N:12,14,13,1,2,3,4,7,5,6,10,8,11,9,15,16,18,17,19,20,21,22,23,25,24,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;;s7;;;d7s8;s7d9;d8s9;s8s11;s11;d10;d11;;;s9s13;s10s14;s6s19d22d23;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;/rC:-4.9872,-4.8829,0;-4.1226,-5.3854,0;-4.9901,-3.8829,0;-3.2521,-4.8828,0;-4.1196,-3.3803,0;-3.2461,-3.8777,0;;.8675,-1.5027,0;1.735,0,0;-4.1225,-2.3803,0;.0015,-3.0027,0;-.8675,.4974,0;2.6054,1.4974,0;-3.2609,-.8777,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;-.8646,-2.5027,0;-4.99,-1.8828,0;.0015,-4.0027,0;-1.2306,-3.8687,0;-2.2306,-2.1367,0;2.6025,.4974,0;-3.258,-1.8777,0;-1.7306,-3.0027,0;-5.4202,-5.1329,0;-4.1233,-5.8854,0;-5.4235,-3.6335,0;-2.8198,-5.1341,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6188,.9312,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-2.7609,-.8763,0;-3.7609,-.8792,0;-3.2624,-.3777,0;1.3005,-2.7527,0;-.8646,-2.0027,0;
Duplicates	ChEBI39678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39678.sdf