CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104233_s0_p0 (4384)

Formula C₆H₁₄N₄S₂

MW 206.32

InChIKey PTMXPRBEWOQFQC-OFQNCBMXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 6

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 0.15

logP 2.62

PSA 150.34

MR 58.7342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.55544

PM7_Total_Energy_ev -2023.34595

PM7_Electronic_Energy_ev -10704.50575

PM7_Dipole_Debye 4.80969

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 246.33

PM7_COSMO_Volue_cubic_ang 250.4

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 3.0309641248963146

OPENEYE_Name 2-(4-carbamimidoylsulfanylbutyl)isothiourea

SMILES C(=N)(N)SCCCCSC(=N)N

Canonical_SMILES NC(=N)SCCCCSC(=N)N

InChI 1/C6H14N4S2/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H3,7,8)(H3,9,10)/f/h7,9H,8,10H2

InChI_3D 1S/C6H14N4S2/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H3,7,8)(H3,9,10)

AuxInfo 1/1/N:3,4,5,6,1,2,7,9,8,10,11,12/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/rA:26nCCCCCCNNNNSSHHHHHHHHHHHHHH/rB:;;s3;s3;s4;w1;w2;s1;s2;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;1.5,6.0622,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;2,6.9282,0;-.5,-.866,0;.5,6.0622,0;-.5,.866,0;2,5.1962,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;1.25,.433,0;2.5,6.9282,0;-.25,-1.299,0;-1,-.866,0;.25,6.4952,0;.25,5.6292,0;

Duplicates CHEMBL104233_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104233_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104233_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104233_s0_p0.sdf

Formula	C₆H₁₄N₄S₂
MW	206.32
InChIKey	PTMXPRBEWOQFQC-OFQNCBMXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	6
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	0.15
logP	2.62
PSA	150.34
MR	58.7342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.55544
PM7_Total_Energy_ev	-2023.34595
PM7_Electronic_Energy_ev	-10704.50575
PM7_Dipole_Debye	4.80969
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	246.33
PM7_COSMO_Volue_cubic_ang	250.4
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	3.0309641248963146
OPENEYE_Name	2-(4-carbamimidoylsulfanylbutyl)isothiourea
SMILES	C(=N)(N)SCCCCSC(=N)N
Canonical_SMILES	NC(=N)SCCCCSC(=N)N
InChI	1/C6H14N4S2/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H3,7,8)(H3,9,10)/f/h7,9H,8,10H2
InChI_3D	1S/C6H14N4S2/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H3,7,8)(H3,9,10)
AuxInfo	1/1/N:3,4,5,6,1,2,7,9,8,10,11,12/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)/rA:26nCCCCCCNNNNSSHHHHHHHHHHHHHH/rB:;;s3;s3;s4;w1;w2;s1;s2;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;/rC:;1.5,6.0622,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;2,6.9282,0;-.5,-.866,0;.5,6.0622,0;-.5,.866,0;2,5.1962,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;1.25,.433,0;2.5,6.9282,0;-.25,-1.299,0;-1,-.866,0;.25,6.4952,0;.25,5.6292,0;
Duplicates	CHEMBL104233_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104233_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104233_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104233_s0_p0.sdf