CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07499_p0 (6951)

Formula C₁₂H₁₆N₆OS₂

MW 324.42

InChIKey VSIFMASDYAMOAN-FVKRIWGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 2.8415

PSA 175.76

MR 84.546

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.41598

PM7_Total_Energy_ev -3454.6523

PM7_Electronic_Energy_ev -23550.96266

PM7_Dipole_Debye 6.07102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 344.58

PM7_COSMO_Volue_cubic_ang 371.67

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 3.3510472899729

OPENEYE_Name ~{N}-(4-guanidinobutyl)-2-thiazol-4-yl-thiazole-4-carboxamide

SMILES c1c(ncs1)c2nc(cs2)C(=O)NCCCCN=C(N)N

Canonical_SMILES O=C(c1csc(n1)c1ncsc1)NCCCCN=C(N)N

InChI 1/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)/f/h15H,13-14H2

InChI_3D 1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)

AuxInfo 1/1/N:10,9,12,11,1,2,3,5,4,7,6,8,16,17,18,15,13,14,19,20,21/E:(13,14)/F:m/E:m/rA:37nCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;;;s9;s9;s10;d3s4;s5d6;d8s11;s8;s8;s7s12;d7;s1s3;s2s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;/rC:-.3065,.9519,0;-1.8991,-1.7602,0;1.3131,.9519,0;;-1.0917,-2.3502,0;-.5889,-.8082,0;-1.093,-3.3502,0;-1.101,-9.3502,0;-1.9637,-6.849,0;-1.9623,-5.849,0;-1.965,-7.849,0;-1.961,-4.849,0;1.0014,0,0;-.2815,-1.7616,0;-1.9663,-8.849,0;-1.1023,-10.3502,0;-.2343,-8.8513,0;-1.9597,-3.849,0;-.2276,-3.8513,0;.5007,1.5426,0;-1.5933,-.8079,0;-.7821,1.1062,0;-2.3746,-1.9149,0;1.7888,1.1058,0;-2.4637,-6.8483,0;-1.4637,-6.8497,0;-1.4623,-5.8497,0;-2.4623,-5.8483,0;-2.465,-7.8483,0;-1.465,-7.8497,0;-1.461,-4.8497,0;-2.461,-4.8483,0;-1.5356,-10.5996,0;-.6696,-10.6007,0;.1984,-9.1019,0;-.2336,-8.3513,0;-2.3924,-3.5984,0;

Duplicates DB07499_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07499_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07499_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07499_p0.sdf

Formula	C₁₂H₁₆N₆OS₂
MW	324.42
InChIKey	VSIFMASDYAMOAN-FVKRIWGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	2.8415
PSA	175.76
MR	84.546
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.41598
PM7_Total_Energy_ev	-3454.6523
PM7_Electronic_Energy_ev	-23550.96266
PM7_Dipole_Debye	6.07102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	344.58
PM7_COSMO_Volue_cubic_ang	371.67
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	3.3510472899729
OPENEYE_Name	~{N}-(4-guanidinobutyl)-2-thiazol-4-yl-thiazole-4-carboxamide
SMILES	c1c(ncs1)c2nc(cs2)C(=O)NCCCCN=C(N)N
Canonical_SMILES	O=C(c1csc(n1)c1ncsc1)NCCCCN=C(N)N
InChI	1/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)/f/h15H,13-14H2
InChI_3D	1S/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)
AuxInfo	1/1/N:10,9,12,11,1,2,3,5,4,7,6,8,16,17,18,15,13,14,19,20,21/E:(13,14)/F:m/E:m/rA:37nCCCCCCCCCCCCNNNNNNOSSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;;;s9;s9;s10;d3s4;s5d6;d8s11;s8;s8;s7s12;d7;s1s3;s2s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;/rC:-.3065,.9519,0;-1.8991,-1.7602,0;1.3131,.9519,0;;-1.0917,-2.3502,0;-.5889,-.8082,0;-1.093,-3.3502,0;-1.101,-9.3502,0;-1.9637,-6.849,0;-1.9623,-5.849,0;-1.965,-7.849,0;-1.961,-4.849,0;1.0014,0,0;-.2815,-1.7616,0;-1.9663,-8.849,0;-1.1023,-10.3502,0;-.2343,-8.8513,0;-1.9597,-3.849,0;-.2276,-3.8513,0;.5007,1.5426,0;-1.5933,-.8079,0;-.7821,1.1062,0;-2.3746,-1.9149,0;1.7888,1.1058,0;-2.4637,-6.8483,0;-1.4637,-6.8497,0;-1.4623,-5.8497,0;-2.4623,-5.8483,0;-2.465,-7.8483,0;-1.465,-7.8497,0;-1.461,-4.8497,0;-2.461,-4.8483,0;-1.5356,-10.5996,0;-.6696,-10.6007,0;.1984,-9.1019,0;-.2336,-8.3513,0;-2.3924,-3.5984,0;
Duplicates	DB07499_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07499_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07499_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07499_p0.sdf