CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05800_p7 (5569)

Formula C₁₀H₂₄N₄O₂S₂

MW 296.45

InChIKey WELIVEBWRWAGOM-VSHHHMPBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -1.354

PSA 164.08

MR 79.2996

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.2704

PM7_Total_Energy_ev -3227.9803

PM7_Electronic_Energy_ev -20929.78483

PM7_Dipole_Debye 17.73671

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13

PM7_LUMO_Energy_ev -5.193

PM7_COSMO_Area_square_ang 342.85

PM7_COSMO_Volue_cubic_ang 365.33

PM7_Electron_Affinity_ev 5.193

PM7_Ionization_Energy_ev 13

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -9.0965

PM7_Electronigativity_ev 9.0965

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 10.598989656718329

OPENEYE_Name [3-[2-[2-(3-azaniumylpropanoylamino)ethyldisulfanyl]ethylamino]-3-oxo-propyl]ammonium

SMILES C(=O)(CC[NH3+])NCCSSCCNC(=O)CC[NH3+]

Canonical_SMILES [NH3+]CCC(=O)NCCSSCCNC(=O)CC[NH3+]

InChI 1/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)/p+2/fC10H24N4O2S2/h11-14H/q+2

InChI_3D 1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)/p+2

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,1,2,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCN+N+NNOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;;s7;s8;s5;s6;s1s7;s2s8;d1;d2;s9;s10s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s11;s12;/rC:;1.5,7.7942,0;-.5,-.866,0;2,8.6603,0;-1,-1.7321,0;2.5,9.5263,0;0,1.7321,0;1.5,6.0622,0;.5,2.5981,0;1,5.1962,0;-1.5,-2.5981,0;3,10.3923,0;-.5,.866,0;2,6.9282,0;1,0,0;.5,7.7942,0;1,3.4641,0;.5,4.3301,0;-.933,-.616,0;-.067,-1.116,0;1.567,8.9103,0;2.433,8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;2.067,9.7763,0;2.933,9.2763,0;.433,1.4821,0;-.433,1.9821,0;1.067,6.3122,0;1.933,5.8122,0;.067,2.8481,0;.933,2.3481,0;1.433,4.9462,0;.567,5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.567,10.6423,0;3.433,10.1423,0;-1,.866,0;2.5,6.9282,0;-1.75,-3.0311,0;3.25,10.8253,0;

Duplicates DB05800_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p7.sdf

Formula	C₁₀H₂₄N₄O₂S₂
MW	296.45
InChIKey	WELIVEBWRWAGOM-VSHHHMPBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-1.354
PSA	164.08
MR	79.2996
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.2704
PM7_Total_Energy_ev	-3227.9803
PM7_Electronic_Energy_ev	-20929.78483
PM7_Dipole_Debye	17.73671
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13
PM7_LUMO_Energy_ev	-5.193
PM7_COSMO_Area_square_ang	342.85
PM7_COSMO_Volue_cubic_ang	365.33
PM7_Electron_Affinity_ev	5.193
PM7_Ionization_Energy_ev	13
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-9.0965
PM7_Electronigativity_ev	9.0965
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	10.598989656718329
OPENEYE_Name	[3-[2-[2-(3-azaniumylpropanoylamino)ethyldisulfanyl]ethylamino]-3-oxo-propyl]ammonium
SMILES	C(=O)(CC[NH3+])NCCSSCCNC(=O)CC[NH3+]
Canonical_SMILES	[NH3+]CCC(=O)NCCSSCCNC(=O)CC[NH3+]
InChI	1/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)/p+2/fC10H24N4O2S2/h11-14H/q+2
InChI_3D	1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)/p+2
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,1,2,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCN+N+NNOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;;s7;s8;s5;s6;s1s7;s2s8;d1;d2;s9;s10s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s11;s12;/rC:;1.5,7.7942,0;-.5,-.866,0;2,8.6603,0;-1,-1.7321,0;2.5,9.5263,0;0,1.7321,0;1.5,6.0622,0;.5,2.5981,0;1,5.1962,0;-1.5,-2.5981,0;3,10.3923,0;-.5,.866,0;2,6.9282,0;1,0,0;.5,7.7942,0;1,3.4641,0;.5,4.3301,0;-.933,-.616,0;-.067,-1.116,0;1.567,8.9103,0;2.433,8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;2.067,9.7763,0;2.933,9.2763,0;.433,1.4821,0;-.433,1.9821,0;1.067,6.3122,0;1.933,5.8122,0;.067,2.8481,0;.933,2.3481,0;1.433,4.9462,0;.567,5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.567,10.6423,0;3.433,10.1423,0;-1,.866,0;2.5,6.9282,0;-1.75,-3.0311,0;3.25,10.8253,0;
Duplicates	DB05800_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05800_p7.sdf