CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102731_p7 (2853)

Formula C₁₂H₂₆N₆O₄S₂

MW 382.5

InChIKey AJFOUDGOOPKHSP-ZAADQZPTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.64

logP -3.12

PSA 222.28

MR 94.917

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.07856

PM7_Total_Energy_ev -4464.3018

PM7_Electronic_Energy_ev -31513.9748

PM7_Dipole_Debye 0.59392

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.681

PM7_LUMO_Energy_ev -5.125

PM7_COSMO_Area_square_ang 414.81

PM7_COSMO_Volue_cubic_ang 452.27

PM7_Electron_Affinity_ev 5.125

PM7_Ionization_Energy_ev 12.681

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -8.903

PM7_Electronigativity_ev 8.903

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 10.490128242456326

OPENEYE_Name [2-[[2-[2-[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium

SMILES C(=O)(C[NH3+])NCC(=O)NCCSSCCNC(=O)CNC(=O)C[NH3+]

Canonical_SMILES [NH3+]CC(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)C[NH3+]

InChI 1/C12H24N6O4S2/c13-5-9(19)17-7-11(21)15-1-3-23-24-4-2-16-12(22)8-18-10(20)6-14/h1-8,13-14H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20)/p+2/fC12H26N6O4S2/h13-18H/q+2

InChI_3D 1S/C12H24N6O4S2/c13-5-9(19)17-7-11(21)15-1-3-23-24-4-2-16-12(22)8-18-10(20)6-14/h1-8,13-14H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20)/p+2

AuxInfo 1/1/N:9,10,11,12,5,6,7,8,1,2,3,4,13,14,17,18,15,16,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)(3,4)/F:m/E:m/rA:50nCCCCCCCCCCCCN+N+NNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9;s10;s5;s6;s1s7;s2s8;s3s9;s4s10;d1;d2;d3;d4;s11;s12s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s13;s14;/rC:;2.5,12.9904,0;.5,2.5981,0;2,10.3923,0;-.5,-.866,0;3,13.8564,0;0,1.7321,0;2.5,11.2583,0;.5,4.3301,0;2,8.6603,0;1,5.1962,0;1.5,7.7942,0;-1,-1.7321,0;3.5,14.7224,0;-.5,.866,0;3,12.1244,0;0,3.4641,0;2.5,9.5263,0;1,0,0;1.5,12.9904,0;1.5,2.5981,0;1,10.3923,0;1.5,6.0622,0;1,6.9282,0;-.933,-.616,0;-.067,-1.116,0;2.567,14.1064,0;3.433,13.6064,0;.433,1.4821,0;-.433,1.9821,0;2.067,11.5083,0;2.933,11.0083,0;.933,4.0801,0;.067,4.5801,0;1.567,8.9103,0;2.433,8.4103,0;.567,5.4462,0;1.433,4.9462,0;1.933,7.5442,0;1.067,8.0442,0;-1.433,-1.4821,0;-.567,-1.9821,0;3.067,14.9724,0;3.933,14.4724,0;-1,.866,0;3.5,12.1244,0;-.5,3.4641,0;3,9.5263,0;-1.25,-2.1651,0;3.75,15.1554,0;

Duplicates CHEMBL102731_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p7.sdf

Formula	C₁₂H₂₆N₆O₄S₂
MW	382.5
InChIKey	AJFOUDGOOPKHSP-ZAADQZPTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.64
logP	-3.12
PSA	222.28
MR	94.917
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.07856
PM7_Total_Energy_ev	-4464.3018
PM7_Electronic_Energy_ev	-31513.9748
PM7_Dipole_Debye	0.59392
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.681
PM7_LUMO_Energy_ev	-5.125
PM7_COSMO_Area_square_ang	414.81
PM7_COSMO_Volue_cubic_ang	452.27
PM7_Electron_Affinity_ev	5.125
PM7_Ionization_Energy_ev	12.681
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-8.903
PM7_Electronigativity_ev	8.903
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	10.490128242456326
OPENEYE_Name	[2-[[2-[2-[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium
SMILES	C(=O)(C[NH3+])NCC(=O)NCCSSCCNC(=O)CNC(=O)C[NH3+]
Canonical_SMILES	[NH3+]CC(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)C[NH3+]
InChI	1/C12H24N6O4S2/c13-5-9(19)17-7-11(21)15-1-3-23-24-4-2-16-12(22)8-18-10(20)6-14/h1-8,13-14H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20)/p+2/fC12H26N6O4S2/h13-18H/q+2
InChI_3D	1S/C12H24N6O4S2/c13-5-9(19)17-7-11(21)15-1-3-23-24-4-2-16-12(22)8-18-10(20)6-14/h1-8,13-14H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20)/p+2
AuxInfo	1/1/N:9,10,11,12,5,6,7,8,1,2,3,4,13,14,17,18,15,16,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)(3,4)/F:m/E:m/rA:50nCCCCCCCCCCCCN+N+NNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9;s10;s5;s6;s1s7;s2s8;s3s9;s4s10;d1;d2;d3;d4;s11;s12s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s13;s14;/rC:;2.5,12.9904,0;.5,2.5981,0;2,10.3923,0;-.5,-.866,0;3,13.8564,0;0,1.7321,0;2.5,11.2583,0;.5,4.3301,0;2,8.6603,0;1,5.1962,0;1.5,7.7942,0;-1,-1.7321,0;3.5,14.7224,0;-.5,.866,0;3,12.1244,0;0,3.4641,0;2.5,9.5263,0;1,0,0;1.5,12.9904,0;1.5,2.5981,0;1,10.3923,0;1.5,6.0622,0;1,6.9282,0;-.933,-.616,0;-.067,-1.116,0;2.567,14.1064,0;3.433,13.6064,0;.433,1.4821,0;-.433,1.9821,0;2.067,11.5083,0;2.933,11.0083,0;.933,4.0801,0;.067,4.5801,0;1.567,8.9103,0;2.433,8.4103,0;.567,5.4462,0;1.433,4.9462,0;1.933,7.5442,0;1.067,8.0442,0;-1.433,-1.4821,0;-.567,-1.9821,0;3.067,14.9724,0;3.933,14.4724,0;-1,.866,0;3.5,12.1244,0;-.5,3.4641,0;3,9.5263,0;-1.25,-2.1651,0;3.75,15.1554,0;
Duplicates	CHEMBL102731_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p7.sdf