CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105278_s0_p0 (5478)

Formula C₆H₁₆N₆S₂

MW 236.35

InChIKey IRMTXMJNHRISQH-CCYGMVTKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -2.32

logP 1.7158

PSA 174.4

MR 64.3376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.90205

PM7_Total_Energy_ev -2422.61091

PM7_Electronic_Energy_ev -14055.53957

PM7_Dipole_Debye 4.23004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -1.417

PM7_COSMO_Area_square_ang 268.44

PM7_COSMO_Volue_cubic_ang 280.76

PM7_Electron_Affinity_ev 1.417

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.57753821047079

OPENEYE_Name 1-[2-(2-guanidinoethyldisulfanyl)ethyl]guanidine

SMILES C(=N)(N)NCCSSCCNC(=N)N

Canonical_SMILES NC(=N)NCCSSCCNC(=N)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)/f/h7,9,11-12H,8,10H2

InChI_3D 1S/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)

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:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)/rA:30nCCCCCCNNNNNNSSHHHHHHHHHHHHHHHH/rB:;;;s3;s4;w1;w2;s1;s2;s1s3;s2s4;s5;s6s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;/rC:;1.5,7.7942,0;0,1.7321,0;1.5,6.0622,0;.5,2.5981,0;1,5.1962,0;1,0,0;.5,7.7942,0;-.5,-.866,0;2,8.6603,0;-.5,.866,0;2,6.9282,0;1,3.4641,0;.5,4.3301,0;.433,1.4821,0;-.433,1.9821,0;1.067,6.3122,0;1.933,5.8122,0;.067,2.8481,0;.933,2.3481,0;1.433,4.9462,0;.567,5.4462,0;1.25,.433,0;.25,7.3612,0;-.25,-1.299,0;-1,-.866,0;1.75,9.0933,0;2.5,8.6603,0;-1,.866,0;2.5,6.9282,0;

Duplicates CHEMBL105278_s0_p0;CHEMBL1255783_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p0.sdf

Formula	C₆H₁₆N₆S₂
MW	236.35
InChIKey	IRMTXMJNHRISQH-CCYGMVTKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-2.32
logP	1.7158
PSA	174.4
MR	64.3376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.90205
PM7_Total_Energy_ev	-2422.61091
PM7_Electronic_Energy_ev	-14055.53957
PM7_Dipole_Debye	4.23004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-1.417
PM7_COSMO_Area_square_ang	268.44
PM7_COSMO_Volue_cubic_ang	280.76
PM7_Electron_Affinity_ev	1.417
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.57753821047079
OPENEYE_Name	1-[2-(2-guanidinoethyldisulfanyl)ethyl]guanidine
SMILES	C(=N)(N)NCCSSCCNC(=N)N
Canonical_SMILES	NC(=N)NCCSSCCNC(=N)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)/f/h7,9,11-12H,8,10H2
InChI_3D	1S/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)
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:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)/rA:30nCCCCCCNNNNNNSSHHHHHHHHHHHHHHHH/rB:;;;s3;s4;w1;w2;s1;s2;s1s3;s2s4;s5;s6s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;/rC:;1.5,7.7942,0;0,1.7321,0;1.5,6.0622,0;.5,2.5981,0;1,5.1962,0;1,0,0;.5,7.7942,0;-.5,-.866,0;2,8.6603,0;-.5,.866,0;2,6.9282,0;1,3.4641,0;.5,4.3301,0;.433,1.4821,0;-.433,1.9821,0;1.067,6.3122,0;1.933,5.8122,0;.067,2.8481,0;.933,2.3481,0;1.433,4.9462,0;.567,5.4462,0;1.25,.433,0;.25,7.3612,0;-.25,-1.299,0;-1,-.866,0;1.75,9.0933,0;2.5,8.6603,0;-1,.866,0;2.5,6.9282,0;
Duplicates	CHEMBL105278_s0_p0;CHEMBL1255783_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105278_s0_p0.sdf