CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08118 (7667)

Formula C₁₅H₁₆N₆OS₂

MW 360.45

InChIKey XRJAKERBMMBUGR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.1712

PSA 138.27

MR 96.0069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.64812

PM7_Total_Energy_ev -3822.60033

PM7_Electronic_Energy_ev -28336.29065

PM7_Dipole_Debye 1.85895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 365.66

PM7_COSMO_Volue_cubic_ang 403.83

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 2.8821761561412234

OPENEYE_Name 2-(methylamino)-~{N}-(4-methylthiazol-2-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide

SMILES c1cc(cc(c1NC)C(=O)Nc2nc(cs2)C)Sc3nncn3C

Canonical_SMILES CNc1ccc(cc1C(=O)Nc1scc(n1)C)Sc1nncn1C

InChI 1/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)/f/h19H

InChI_3D 1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)

AuxInfo 1/1/N:13,15,14,2,1,3,4,5,9,8,6,7,12,11,10,20,16,17,21,18,19,22,23,24/F:m/rA:40nCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;;;s6;s9;;;d5;s9d11;d10s16;s5s10s14;s7s15;s11s12;d12;s4s11;s8s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;/rC:4.586,3.8348,0;5.3331,3.1623,0;4.1723,1.8728,0;-.3065,.9519,0;8.442,1.8163,0;3.4252,2.5453,0;3.6359,3.5229,0;5.1301,2.1778,0;;6.8243,1.8179,0;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;7.63,.2278,0;3.1004,5.1701,0;8.135,2.7697,0;1.0014,0,0;7.1304,2.7703,0;7.6316,1.2278,0;2.8926,4.1919,0;2.2646,1.2597,0;1.7315,2.9076,0;.5007,1.5426,0;5.8733,1.5088,0;4.6892,4.324,0;5.8082,3.3182,0;4.067,1.384,0;-.7821,1.1062,0;8.9173,1.6611,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;8.13,.227,0;7.13,.2286,0;7.6292,-.2722,0;2.6114,5.274,0;3.5895,5.0662,0;3.2043,5.6592,0;2.4171,4.0373,0;2.6357,.9246,0;

Duplicates DB08118

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08118.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08118.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08118.sdf

Formula	C₁₅H₁₆N₆OS₂
MW	360.45
InChIKey	XRJAKERBMMBUGR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.1712
PSA	138.27
MR	96.0069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.64812
PM7_Total_Energy_ev	-3822.60033
PM7_Electronic_Energy_ev	-28336.29065
PM7_Dipole_Debye	1.85895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	365.66
PM7_COSMO_Volue_cubic_ang	403.83
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	2.8821761561412234
OPENEYE_Name	2-(methylamino)-~{N}-(4-methylthiazol-2-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILES	c1cc(cc(c1NC)C(=O)Nc2nc(cs2)C)Sc3nncn3C
Canonical_SMILES	CNc1ccc(cc1C(=O)Nc1scc(n1)C)Sc1nncn1C
InChI	1/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)/f/h19H
InChI_3D	1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)
AuxInfo	1/1/N:13,15,14,2,1,3,4,5,9,8,6,7,12,11,10,20,16,17,21,18,19,22,23,24/F:m/rA:40nCCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;;;s6;s9;;;d5;s9d11;d10s16;s5s10s14;s7s15;s11s12;d12;s4s11;s8s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;/rC:4.586,3.8348,0;5.3331,3.1623,0;4.1723,1.8728,0;-.3065,.9519,0;8.442,1.8163,0;3.4252,2.5453,0;3.6359,3.5229,0;5.1301,2.1778,0;;6.8243,1.8179,0;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;7.63,.2278,0;3.1004,5.1701,0;8.135,2.7697,0;1.0014,0,0;7.1304,2.7703,0;7.6316,1.2278,0;2.8926,4.1919,0;2.2646,1.2597,0;1.7315,2.9076,0;.5007,1.5426,0;5.8733,1.5088,0;4.6892,4.324,0;5.8082,3.3182,0;4.067,1.384,0;-.7821,1.1062,0;8.9173,1.6611,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;8.13,.227,0;7.13,.2286,0;7.6292,-.2722,0;2.6114,5.274,0;3.5895,5.0662,0;3.2043,5.6592,0;2.4171,4.0373,0;2.6357,.9246,0;
Duplicates	DB08118
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08118.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08118.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08118.sdf