CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16963_m2_p0_t0 (13246)

Formula C₈H₁₄N₆S₂

MW 258.36

InChIKey UTPYTEWRMXITIN-CZVBMXFLNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.94

logP 1.5304

PSA 151.1

MR 76.7714

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.9697

PM7_Total_Energy_ev -2642.21514

PM7_Electronic_Energy_ev -16076.21702

PM7_Dipole_Debye 0.55439

PM7_Point_Group C2

PM7_HOMO_Energy_ev -1.6

PM7_LUMO_Energy_ev 6.613

PM7_COSMO_Area_square_ang 296.68

PM7_COSMO_Volue_cubic_ang 318.58

PM7_Electron_Affinity_ev -6.613

PM7_Ionization_Energy_ev 1.6

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev 2.5065

PM7_Electronigativity_ev -2.5065

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 0.764950961889687

OPENEYE_Name ~{N}-methyl-~{N}'-[(~{E})-[(2~{E})-1-methyl-2-[(~{Z})-[methylamino(sulfido)methylene]hydrazono]propylidene]amino]carbamimidothioate

SMILES C(=NN=C(NC)[S-])(C(=NN=C(NC)[S-])C)C

Canonical_SMILES CN/C(=N/N=C(/C(=N/N=C(/NC)S)/C)C)/S

InChI 1/C8H16N6S2/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4/h1-4H3,(H2,9,13,15)(H2,10,14,16)/p-2/fC8H14N6S2/h9-10H/q-2

InChI_3D 1S/C8H16N6S2/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4/h1-4H3,(H2,9,13,15)(H2,10,14,16)/b11-5+,12-6+

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,13,14,9,10,11,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCCCNNNNNNS-S-HHHHHHHHHHHHHH/rB:s1;;;s1;s2;;;w1;w2;w3s9;w4s10;s3s7;s4s8;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s14;/rC:;-.5,-.866,0;2.5,.866,0;-3,-1.7321,0;-.5,.866,0;0,-1.7321,0;4,1.7321,0;-3,-3.4641,0;1,0,0;-1.5,-.866,0;1.5,.866,0;-2,-1.7321,0;3,1.7321,0;-3.5,-2.5981,0;3,0,0;-3.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;4,2.2321,0;4,1.2321,0;4.5,1.7321,0;-3.433,-3.7141,0;-2.567,-3.2141,0;-2.75,-3.8971,0;2.75,2.1651,0;-4,-2.5981,0;

Duplicates DB16963_m2_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16963_m2_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16963_m2_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16963_m2_p0_t0.sdf

Formula	C₈H₁₄N₆S₂
MW	258.36
InChIKey	UTPYTEWRMXITIN-CZVBMXFLNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.94
logP	1.5304
PSA	151.1
MR	76.7714
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.9697
PM7_Total_Energy_ev	-2642.21514
PM7_Electronic_Energy_ev	-16076.21702
PM7_Dipole_Debye	0.55439
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-1.6
PM7_LUMO_Energy_ev	6.613
PM7_COSMO_Area_square_ang	296.68
PM7_COSMO_Volue_cubic_ang	318.58
PM7_Electron_Affinity_ev	-6.613
PM7_Ionization_Energy_ev	1.6
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	2.5065
PM7_Electronigativity_ev	-2.5065
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	0.764950961889687
OPENEYE_Name	~{N}-methyl-~{N}'-[(~{E})-[(2~{E})-1-methyl-2-[(~{Z})-[methylamino(sulfido)methylene]hydrazono]propylidene]amino]carbamimidothioate
SMILES	C(=NN=C(NC)[S-])(C(=NN=C(NC)[S-])C)C
Canonical_SMILES	CN/C(=N/N=C(/C(=N/N=C(/NC)S)/C)C)/S
InChI	1/C8H16N6S2/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4/h1-4H3,(H2,9,13,15)(H2,10,14,16)/p-2/fC8H14N6S2/h9-10H/q-2
InChI_3D	1S/C8H16N6S2/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4/h1-4H3,(H2,9,13,15)(H2,10,14,16)/b11-5+,12-6+
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,13,14,9,10,11,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCCCNNNNNNS-S-HHHHHHHHHHHHHH/rB:s1;;;s1;s2;;;w1;w2;w3s9;w4s10;s3s7;s4s8;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s14;/rC:;-.5,-.866,0;2.5,.866,0;-3,-1.7321,0;-.5,.866,0;0,-1.7321,0;4,1.7321,0;-3,-3.4641,0;1,0,0;-1.5,-.866,0;1.5,.866,0;-2,-1.7321,0;3,1.7321,0;-3.5,-2.5981,0;3,0,0;-3.5,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;4,2.2321,0;4,1.2321,0;4.5,1.7321,0;-3.433,-3.7141,0;-2.567,-3.2141,0;-2.75,-3.8971,0;2.75,2.1651,0;-4,-2.5981,0;
Duplicates	DB16963_m2_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16963_m2_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16963_m2_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16963_m2_p0_t0.sdf