CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105278_s0_p7 (5479)

Formula C₆H₁₈N₆S₂

MW 238.37

InChIKey IRMTXMJNHRISQH-GPOLCANKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -2.32

logP 2.1442

PSA 178.74

MR 66.263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 351.42249

PM7_Total_Energy_ev -2436.66374

PM7_Electronic_Energy_ev -14486.38923

PM7_Dipole_Debye 2.80333

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.846

PM7_LUMO_Energy_ev -6.789

PM7_COSMO_Area_square_ang 274.49

PM7_COSMO_Volue_cubic_ang 285.98

PM7_Electron_Affinity_ev 6.789

PM7_Ionization_Energy_ev 14.846

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -10.8175

PM7_Electronigativity_ev 10.8175

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 14.523806162343304

OPENEYE_Name [amino-[2-[2-[[amino(azaniumylidene)methyl]amino]ethyldisulfanyl]ethylamino]methylene]ammonium

SMILES C(=[NH2+])(N)NCCSSCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCSSCCNC(=[NH2])N

InChI 1/C6H16N6S2/c7-5(8)11-1-3-13-14-4-2-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2/fC6H18N6S2/h11-12H,7-10H2/q+2

InChI_3D 1S/C6H18N6S2/c7-5(8)11-1-3-13-14-4-2-12-6(9)10/h11-12H,1-4,7-10H2

AuxInfo 1/1/N:3,4,5,6,1,2,7,9,8,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:32nCCCCCCN+N+NNNNSSHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;d1;d2;s1;s2;s1s3;s2s4;s5;s6s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s7;s8;/rC:;-7.5,2.5981,0;-1.5,.866,0;-6,1.7321,0;-2.5,.866,0;-5,1.7321,0;1,0,0;-7,3.4641,0;-.5,-.866,0;-8.5,2.5981,0;-.5,.866,0;-7,1.7321,0;-3.5,.866,0;-4,1.7321,0;-1.5,.366,0;-1.5,1.366,0;-6,2.2321,0;-6,1.2321,0;-2.5,1.366,0;-2.5,.366,0;-5,1.2321,0;-5,2.2321,0;1.25,.433,0;-6.5,3.4641,0;-.25,-1.299,0;-1,-.866,0;-8.75,3.0311,0;-8.75,2.1651,0;-.25,1.299,0;-7.25,1.299,0;1.25,-.433,0;-7.25,3.8971,0;

Duplicates CHEMBL105278_s0_p7;CHEMBL1255783_m1_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p7.sdf

Formula	C₆H₁₈N₆S₂
MW	238.37
InChIKey	IRMTXMJNHRISQH-GPOLCANKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-2.32
logP	2.1442
PSA	178.74
MR	66.263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	351.42249
PM7_Total_Energy_ev	-2436.66374
PM7_Electronic_Energy_ev	-14486.38923
PM7_Dipole_Debye	2.80333
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.846
PM7_LUMO_Energy_ev	-6.789
PM7_COSMO_Area_square_ang	274.49
PM7_COSMO_Volue_cubic_ang	285.98
PM7_Electron_Affinity_ev	6.789
PM7_Ionization_Energy_ev	14.846
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-10.8175
PM7_Electronigativity_ev	10.8175
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	14.523806162343304
OPENEYE_Name	[amino-[2-[2-[[amino(azaniumylidene)methyl]amino]ethyldisulfanyl]ethylamino]methylene]ammonium
SMILES	C(=[NH2+])(N)NCCSSCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCSSCCNC(=[NH2])N
InChI	1/C6H16N6S2/c7-5(8)11-1-3-13-14-4-2-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2/fC6H18N6S2/h11-12H,7-10H2/q+2
InChI_3D	1S/C6H18N6S2/c7-5(8)11-1-3-13-14-4-2-12-6(9)10/h11-12H,1-4,7-10H2
AuxInfo	1/1/N:3,4,5,6,1,2,7,9,8,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/gE:(1,2)/F:m/E:m/rA:32nCCCCCCN+N+NNNNSSHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;d1;d2;s1;s2;s1s3;s2s4;s5;s6s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s7;s8;/rC:;-7.5,2.5981,0;-1.5,.866,0;-6,1.7321,0;-2.5,.866,0;-5,1.7321,0;1,0,0;-7,3.4641,0;-.5,-.866,0;-8.5,2.5981,0;-.5,.866,0;-7,1.7321,0;-3.5,.866,0;-4,1.7321,0;-1.5,.366,0;-1.5,1.366,0;-6,2.2321,0;-6,1.2321,0;-2.5,1.366,0;-2.5,.366,0;-5,1.2321,0;-5,2.2321,0;1.25,.433,0;-6.5,3.4641,0;-.25,-1.299,0;-1,-.866,0;-8.75,3.0311,0;-8.75,2.1651,0;-.25,1.299,0;-7.25,1.299,0;1.25,-.433,0;-7.25,3.8971,0;
Duplicates	CHEMBL105278_s0_p7;CHEMBL1255783_m1_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p7.sdf