CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103031_s0_p0 (3143)

Formula C₁₀H₂₂N₄S₂

MW 262.43

InChIKey BPVQUZSXLLFLFJ-LPLKLQQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 10

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 2.13

logP 4.1804

PSA 150.34

MR 77.9622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.17972

PM7_Total_Energy_ev -2623.20607

PM7_Electronic_Energy_ev -16069.36184

PM7_Dipole_Debye 4.81949

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 326.28

PM7_COSMO_Volue_cubic_ang 339.38

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.931423550295858

OPENEYE_Name 2-(8-carbamimidoylsulfanyloctyl)isothiourea

SMILES C(=N)(N)SCCCCCCCCSC(=N)N

Canonical_SMILES NC(=N)SCCCCCCCCSC(=N)N

InChI 1/C10H22N4S2/c11-9(12)15-7-5-3-1-2-4-6-8-16-10(13)14/h1-8H2,(H3,11,12)(H3,13,14)/f/h11,13H,12,14H2

InChI_3D 1S/C10H22N4S2/c11-9(12)15-7-5-3-1-2-4-6-8-16-10(13)14/h1-8H2,(H3,11,12)(H3,13,14)

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,1,2,11,13,12,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(15,16)/rA:38nCCCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;w1;w2;s1;s2;s1s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;/rC:;3.5,9.5263,0;1.5,4.3301,0;2,5.1962,0;1,3.4641,0;2.5,6.0622,0;.5,2.5981,0;3,6.9282,0;0,1.7321,0;3.5,7.7942,0;1,0,0;2.5,9.5263,0;-.5,-.866,0;4,10.3923,0;-.5,.866,0;4,8.6603,0;1.933,4.0801,0;1.067,4.5801,0;1.567,5.4462,0;2.433,4.9462,0;1.433,3.2141,0;.567,3.7141,0;2.067,6.3122,0;2.933,5.8122,0;.933,2.3481,0;.067,2.8481,0;2.567,7.1782,0;3.433,6.6782,0;.433,1.4821,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;1.25,.433,0;2.25,9.0933,0;-.25,-1.299,0;-1,-.866,0;3.75,10.8253,0;4.5,10.3923,0;

Duplicates CHEMBL103031_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103031_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103031_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103031_s0_p0.sdf

Formula	C₁₀H₂₂N₄S₂
MW	262.43
InChIKey	BPVQUZSXLLFLFJ-LPLKLQQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	10
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	2.13
logP	4.1804
PSA	150.34
MR	77.9622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.17972
PM7_Total_Energy_ev	-2623.20607
PM7_Electronic_Energy_ev	-16069.36184
PM7_Dipole_Debye	4.81949
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	326.28
PM7_COSMO_Volue_cubic_ang	339.38
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.931423550295858
OPENEYE_Name	2-(8-carbamimidoylsulfanyloctyl)isothiourea
SMILES	C(=N)(N)SCCCCCCCCSC(=N)N
Canonical_SMILES	NC(=N)SCCCCCCCCSC(=N)N
InChI	1/C10H22N4S2/c11-9(12)15-7-5-3-1-2-4-6-8-16-10(13)14/h1-8H2,(H3,11,12)(H3,13,14)/f/h11,13H,12,14H2
InChI_3D	1S/C10H22N4S2/c11-9(12)15-7-5-3-1-2-4-6-8-16-10(13)14/h1-8H2,(H3,11,12)(H3,13,14)
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,1,2,11,13,12,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)(15,16)/rA:38nCCCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;w1;w2;s1;s2;s1s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;/rC:;3.5,9.5263,0;1.5,4.3301,0;2,5.1962,0;1,3.4641,0;2.5,6.0622,0;.5,2.5981,0;3,6.9282,0;0,1.7321,0;3.5,7.7942,0;1,0,0;2.5,9.5263,0;-.5,-.866,0;4,10.3923,0;-.5,.866,0;4,8.6603,0;1.933,4.0801,0;1.067,4.5801,0;1.567,5.4462,0;2.433,4.9462,0;1.433,3.2141,0;.567,3.7141,0;2.067,6.3122,0;2.933,5.8122,0;.933,2.3481,0;.067,2.8481,0;2.567,7.1782,0;3.433,6.6782,0;.433,1.4821,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;1.25,.433,0;2.25,9.0933,0;-.25,-1.299,0;-1,-.866,0;3.75,10.8253,0;4.5,10.3923,0;
Duplicates	CHEMBL103031_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103031_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103031_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103031_s0_p0.sdf