CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102640_s0_p0 (2781)

Formula C₈H₁₈N₄S₂

MW 234.38

InChIKey DYGQVQHELWCVGV-KFHILBMXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 3.4002

PSA 150.34

MR 68.3482

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.57937

PM7_Total_Energy_ev -2323.26162

PM7_Electronic_Energy_ev -13448.68476

PM7_Dipole_Debye 4.06371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 284.81

PM7_COSMO_Volue_cubic_ang 295.46

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.9577393730705297

OPENEYE_Name 2-(6-carbamimidoylsulfanylhexyl)isothiourea

SMILES C(=N)(N)SCCCCCCSC(=N)N

Canonical_SMILES NC(=N)SCCCCCCSC(=N)N

InChI 1/C8H18N4S2/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)/f/h9,11H,10,12H2

InChI_3D 1S/C8H18N4S2/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,11,10,12,13,14/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)(7,8)(9,11)(10,12)(13,14)/rA:32nCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;w1;w2;s1;s2;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;2.5,7.7942,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;0,1.7321,0;2.5,6.0622,0;1,0,0;1.5,7.7942,0;-.5,-.866,0;3,8.6603,0;-.5,.866,0;3,6.9282,0;1.433,3.2141,0;.567,3.7141,0;1.067,4.5801,0;1.933,4.0801,0;.933,2.3481,0;.067,2.8481,0;1.567,5.4462,0;2.433,4.9462,0;.433,1.4821,0;-.433,1.9821,0;2.067,6.3122,0;2.933,5.8122,0;1.25,.433,0;1.25,7.3612,0;-.25,-1.299,0;-1,-.866,0;2.75,9.0933,0;3.5,8.6603,0;

Duplicates CHEMBL102640_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102640_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102640_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102640_s0_p0.sdf

Formula	C₈H₁₈N₄S₂
MW	234.38
InChIKey	DYGQVQHELWCVGV-KFHILBMXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	3.4002
PSA	150.34
MR	68.3482
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.57937
PM7_Total_Energy_ev	-2323.26162
PM7_Electronic_Energy_ev	-13448.68476
PM7_Dipole_Debye	4.06371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	284.81
PM7_COSMO_Volue_cubic_ang	295.46
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.9577393730705297
OPENEYE_Name	2-(6-carbamimidoylsulfanylhexyl)isothiourea
SMILES	C(=N)(N)SCCCCCCSC(=N)N
Canonical_SMILES	NC(=N)SCCCCCCSC(=N)N
InChI	1/C8H18N4S2/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)/f/h9,11H,10,12H2
InChI_3D	1S/C8H18N4S2/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,11,10,12,13,14/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)(7,8)(9,11)(10,12)(13,14)/rA:32nCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;w1;w2;s1;s2;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;/rC:;2.5,7.7942,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;0,1.7321,0;2.5,6.0622,0;1,0,0;1.5,7.7942,0;-.5,-.866,0;3,8.6603,0;-.5,.866,0;3,6.9282,0;1.433,3.2141,0;.567,3.7141,0;1.067,4.5801,0;1.933,4.0801,0;.933,2.3481,0;.067,2.8481,0;1.567,5.4462,0;2.433,4.9462,0;.433,1.4821,0;-.433,1.9821,0;2.067,6.3122,0;2.933,5.8122,0;1.25,.433,0;1.25,7.3612,0;-.25,-1.299,0;-1,-.866,0;2.75,9.0933,0;3.5,8.6603,0;
Duplicates	CHEMBL102640_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102640_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102640_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102640_s0_p0.sdf