CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07358 (6793)

Formula C₁₄H₁₄N₆OS₂

MW 346.42

InChIKey JEBOJMQHVUEKBE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.2199

PSA 152.26

MR 91.1056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.23395

PM7_Total_Energy_ev -3673.20026

PM7_Electronic_Energy_ev -26614.95031

PM7_Dipole_Debye 6.51209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 343.06

PM7_COSMO_Volue_cubic_ang 382.13

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 2.810426766390834

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

SMILES c1cc(cc(c1N)C(=O)Nc2nc(cs2)C)Sc3nncn3C

Canonical_SMILES Cc1csc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C

InChI 1/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)/f/h18H

InChI_3D 1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)

AuxInfo 1/1/N:13,14,2,1,3,4,5,9,8,6,7,12,11,10,19,15,16,20,17,18,21,22,23/F:m/rA:37nCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;;;s6;s9;;d5;s9d11;d10s15;s5s10s14;s7;s11s12;d12;s4s11;s8s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s19;s19;s20;/rC:5.6544,.5319,0;5.8661,1.5145,0;4.17,1.8799,0;-.3065,.9519,0;3.791,5.2464,0;3.9583,.8973,0;4.7015,.2282,0;5.125,2.1935,0;;4.5943,3.8423,0;1.3131,.9519,0;3.0068,.5895,0;-.5889,-.8082,0;5.5729,5.3322,0;3.1167,4.5058,0;1.0014,0,0;3.6159,3.634,0;4.7046,4.8361,0;4.4909,-.7493,0;2.2646,1.2597,0;2.7976,-.3883,0;.5007,1.5426,0;5.3356,3.1711,0;6.0245,.1957,0;6.3425,1.6663,0;3.7984,2.2144,0;-.7821,1.1062,0;3.6892,5.7359,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;5.3249,5.7664,0;5.8209,4.8981,0;6.007,5.5803,0;4.015,-.9025,0;4.8616,-1.0849,0;2.3692,1.7486,0;

Duplicates DB07358

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07358.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07358.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07358.sdf

Formula	C₁₄H₁₄N₆OS₂
MW	346.42
InChIKey	JEBOJMQHVUEKBE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.2199
PSA	152.26
MR	91.1056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.23395
PM7_Total_Energy_ev	-3673.20026
PM7_Electronic_Energy_ev	-26614.95031
PM7_Dipole_Debye	6.51209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	343.06
PM7_COSMO_Volue_cubic_ang	382.13
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	2.810426766390834
OPENEYE_Name	2-amino-~{N}-(4-methylthiazol-2-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILES	c1cc(cc(c1N)C(=O)Nc2nc(cs2)C)Sc3nncn3C
Canonical_SMILES	Cc1csc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C
InChI	1/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)/f/h18H
InChI_3D	1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)
AuxInfo	1/1/N:13,14,2,1,3,4,5,9,8,6,7,12,11,10,19,15,16,20,17,18,21,22,23/F:m/rA:37nCCCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d6;s2d3;d4;;;s6;s9;;d5;s9d11;d10s15;s5s10s14;s7;s11s12;d12;s4s11;s8s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s19;s19;s20;/rC:5.6544,.5319,0;5.8661,1.5145,0;4.17,1.8799,0;-.3065,.9519,0;3.791,5.2464,0;3.9583,.8973,0;4.7015,.2282,0;5.125,2.1935,0;;4.5943,3.8423,0;1.3131,.9519,0;3.0068,.5895,0;-.5889,-.8082,0;5.5729,5.3322,0;3.1167,4.5058,0;1.0014,0,0;3.6159,3.634,0;4.7046,4.8361,0;4.4909,-.7493,0;2.2646,1.2597,0;2.7976,-.3883,0;.5007,1.5426,0;5.3356,3.1711,0;6.0245,.1957,0;6.3425,1.6663,0;3.7984,2.2144,0;-.7821,1.1062,0;3.6892,5.7359,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;5.3249,5.7664,0;5.8209,4.8981,0;6.007,5.5803,0;4.015,-.9025,0;4.8616,-1.0849,0;2.3692,1.7486,0;
Duplicates	DB07358
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07358.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07358.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07358.sdf