CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102715_s0_p0 (2839)

Formula C₇H₁₆N₄S₂

MW 220.35

InChIKey XLBLCLRBVDWBFV-CJOUANBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 7

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 0.64

logP 3.0101

PSA 150.34

MR 63.5412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.68126

PM7_Total_Energy_ev -2173.29609

PM7_Electronic_Energy_ev -12121.47182

PM7_Dipole_Debye 4.89701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 264.13

PM7_COSMO_Volue_cubic_ang 272.66

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.9564056687596256

OPENEYE_Name 2-(5-carbamimidoylsulfanylpentyl)isothiourea

SMILES C(=N)(N)SCCCCCSC(=N)N

Canonical_SMILES NC(=N)SCCCCCSC(=N)N

InChI 1/C7H16N4S2/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)/f/h8,10H,9,11H2

InChI_3D 1S/C7H16N4S2/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,10,9,11,12,13/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,10)(9,11)(12,13)/rA:29nCCCCCCCNNNNSSHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;w1;w2;s1;s2;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;2,6.9282,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;1,0,0;1,6.9282,0;-.5,-.866,0;2.5,7.7942,0;-.5,.866,0;2.5,6.0622,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.567,5.4462,0;2.433,4.9462,0;1.25,.433,0;.75,6.4952,0;-.25,-1.299,0;-1,-.866,0;2.25,8.2272,0;3,7.7942,0;

Duplicates CHEMBL102715_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102715_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102715_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102715_s0_p0.sdf

Formula	C₇H₁₆N₄S₂
MW	220.35
InChIKey	XLBLCLRBVDWBFV-CJOUANBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	7
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	0.64
logP	3.0101
PSA	150.34
MR	63.5412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.68126
PM7_Total_Energy_ev	-2173.29609
PM7_Electronic_Energy_ev	-12121.47182
PM7_Dipole_Debye	4.89701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	264.13
PM7_COSMO_Volue_cubic_ang	272.66
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.9564056687596256
OPENEYE_Name	2-(5-carbamimidoylsulfanylpentyl)isothiourea
SMILES	C(=N)(N)SCCCCCSC(=N)N
Canonical_SMILES	NC(=N)SCCCCCSC(=N)N
InChI	1/C7H16N4S2/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)/f/h8,10H,9,11H2
InChI_3D	1S/C7H16N4S2/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,10,9,11,12,13/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,10)(9,11)(12,13)/rA:29nCCCCCCCNNNNSSHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;w1;w2;s1;s2;s1s6;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;2,6.9282,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;1,0,0;1,6.9282,0;-.5,-.866,0;2.5,7.7942,0;-.5,.866,0;2.5,6.0622,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.567,5.4462,0;2.433,4.9462,0;1.25,.433,0;.75,6.4952,0;-.25,-1.299,0;-1,-.866,0;2.25,8.2272,0;3,7.7942,0;
Duplicates	CHEMBL102715_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102715_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102715_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102715_s0_p0.sdf