CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105316_s0_p0 (5514)

Formula C₉H₂₀N₄S₂

MW 248.4

InChIKey UZHUIDBEDCHVGU-YOOYAUSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 9

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 1.63

logP 3.7903

PSA 150.34

MR 73.1552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.07285

PM7_Total_Energy_ev -2473.18524

PM7_Electronic_Energy_ev -15136.03078

PM7_Dipole_Debye 6.40084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 300.23

PM7_COSMO_Volue_cubic_ang 316.69

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.8704881656804733

OPENEYE_Name 2-(7-carbamimidoylsulfanylheptyl)isothiourea

SMILES C(=N)(N)SCCCCCCCSC(=N)N

Canonical_SMILES NC(=N)SCCCCCCCSC(=N)N

InChI 1/C9H20N4S2/c10-8(11)14-6-4-2-1-3-5-7-15-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)/f/h10,12H,11,13H2

InChI_3D 1S/C9H20N4S2/c10-8(11)14-6-4-2-1-3-5-7-15-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,10,12,11,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(14,15)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/rA:35nCCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;w1;w2;s1;s2;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;-9,1.7321,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-6.5,.866,0;-1.5,.866,0;-7.5,.866,0;1,0,0;-8.5,2.5981,0;-.5,-.866,0;-10,1.7321,0;-.5,.866,0;-8.5,.866,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;1.25,.433,0;-8,2.5981,0;-.25,-1.299,0;-1,-.866,0;-10.25,2.1651,0;-10.25,1.299,0;

Duplicates CHEMBL105316_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105316_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105316_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105316_s0_p0.sdf

Formula	C₉H₂₀N₄S₂
MW	248.4
InChIKey	UZHUIDBEDCHVGU-YOOYAUSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	9
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	1.63
logP	3.7903
PSA	150.34
MR	73.1552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.07285
PM7_Total_Energy_ev	-2473.18524
PM7_Electronic_Energy_ev	-15136.03078
PM7_Dipole_Debye	6.40084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	300.23
PM7_COSMO_Volue_cubic_ang	316.69
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.8704881656804733
OPENEYE_Name	2-(7-carbamimidoylsulfanylheptyl)isothiourea
SMILES	C(=N)(N)SCCCCCCCSC(=N)N
Canonical_SMILES	NC(=N)SCCCCCCCSC(=N)N
InChI	1/C9H20N4S2/c10-8(11)14-6-4-2-1-3-5-7-15-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)/f/h10,12H,11,13H2
InChI_3D	1S/C9H20N4S2/c10-8(11)14-6-4-2-1-3-5-7-15-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,10,12,11,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(14,15)/gE:(1,2)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/rA:35nCCCCCCCCCNNNNSSHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;w1;w2;s1;s2;s1s8;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;-9,1.7321,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-6.5,.866,0;-1.5,.866,0;-7.5,.866,0;1,0,0;-8.5,2.5981,0;-.5,-.866,0;-10,1.7321,0;-.5,.866,0;-8.5,.866,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;1.25,.433,0;-8,2.5981,0;-.25,-1.299,0;-1,-.866,0;-10.25,2.1651,0;-10.25,1.299,0;
Duplicates	CHEMBL105316_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105316_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105316_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105316_s0_p0.sdf