CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102608_p7 (2754)

Formula C₁₄H₃₀N₆O₄S₂

MW 410.55

InChIKey GPIHNZVMJWZNTC-NQCDSERKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 2

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 -2.57

logP -2.343

PSA 222.28

MR 104.531

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.06975

PM7_Total_Energy_ev -4763.9195

PM7_Electronic_Energy_ev -41996.46431

PM7_Dipole_Debye 19.34243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.079

PM7_LUMO_Energy_ev -6.351

PM7_COSMO_Area_square_ang 377.95

PM7_COSMO_Volue_cubic_ang 505.94

PM7_Electron_Affinity_ev 6.351

PM7_Ionization_Energy_ev 13.079

PM7_Energy_Gap_ev 6.728

PM7_Global_Hardness_ev 3.364

PM7_Global_Softness_ev 0.2972651605231867

PM7_Chemical_Potential_ev -9.715

PM7_Electronigativity_ev 9.715

PM7_Back_Donation_Energy_ev -0.841

PM7_Electrophilicity_ev 14.028125

OPENEYE_Name [(1~{R})-2-[[2-[2-[2-[[2-[[(2~{S})-2-azaniumylpropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium

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

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

InChI 1/C14H28N6O4S2/c1-9(15)13(23)19-7-11(21)17-3-5-25-26-6-4-18-12(22)8-20-14(24)10(2)16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)/p+2/fC14H30N6O4S2/h15-20H/q+2

InChI_3D 1S/C14H28N6O4S2/c1-9(15)13(23)19-7-11(21)17-3-5-25-26-6-4-18-12(22)8-20-14(24)10(2)16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)/p+2/t9-,10+

AuxInfo 1/1/N:5,6,9,10,11,12,7,8,13,14,1,2,3,4,15,16,19,20,17,18,21,22,23,24,25,26/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)(25,26)/gE:(1,2)(3,4)/F:m/E:m/rA:56cCCCCCCCCCCCCCCN+N+NNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s9;s10;s3s5;s4s6;s13;s14;s3s7;s4s8;s1s9;s2s10;d1;d2;d3;d4;s11;s12s25;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s15;s16;/rC:;-7.5,2.5981,0;-.5,-2.5981,0;-10,3.4641,0;-.134,-3.9641,0;-11,4.4641,0;-.5,-.866,0;-8.5,2.5981,0;-1.5,.866,0;-6,1.7321,0;-2.5,.866,0;-5,1.7321,0;-1,-3.4641,0;-11,3.4641,0;-1.866,-2.9641,0;-11,2.4641,0;-1,-1.7321,0;-9.5,2.5981,0;-.5,.866,0;-7,1.7321,0;1,0,0;-7,3.4641,0;.5,-2.5981,0;-9.5,4.3301,0;-3.5,.866,0;-4,1.7321,0;.116,-3.5311,0;-.384,-4.3971,0;.299,-4.2141,0;-10.5,4.4641,0;-11.5,4.4641,0;-11,4.9641,0;-.067,-1.116,0;-.933,-.616,0;-8.5,3.0981,0;-8.5,2.0981,0;-1.5,.366,0;-1.5,1.366,0;-6,2.2321,0;-6,1.2321,0;-2.5,1.366,0;-2.5,.366,0;-5,1.2321,0;-5,2.2321,0;-1.25,-3.8971,0;-11.5,3.4641,0;-2.116,-3.3971,0;-1.616,-2.5311,0;-11.5,2.4641,0;-10.5,2.4641,0;-1.5,-1.7321,0;-9.75,2.1651,0;-.25,1.299,0;-7.25,1.299,0;-2.299,-2.7141,0;-11,1.9641,0;

Duplicates CHEMBL102608_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p7.sdf

Formula	C₁₄H₃₀N₆O₄S₂
MW	410.55
InChIKey	GPIHNZVMJWZNTC-NQCDSERKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	2
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	-2.57
logP	-2.343
PSA	222.28
MR	104.531
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.06975
PM7_Total_Energy_ev	-4763.9195
PM7_Electronic_Energy_ev	-41996.46431
PM7_Dipole_Debye	19.34243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.079
PM7_LUMO_Energy_ev	-6.351
PM7_COSMO_Area_square_ang	377.95
PM7_COSMO_Volue_cubic_ang	505.94
PM7_Electron_Affinity_ev	6.351
PM7_Ionization_Energy_ev	13.079
PM7_Energy_Gap_ev	6.728
PM7_Global_Hardness_ev	3.364
PM7_Global_Softness_ev	0.2972651605231867
PM7_Chemical_Potential_ev	-9.715
PM7_Electronigativity_ev	9.715
PM7_Back_Donation_Energy_ev	-0.841
PM7_Electrophilicity_ev	14.028125
OPENEYE_Name	[(1~{R})-2-[[2-[2-[2-[[2-[[(2~{S})-2-azaniumylpropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	C(=O)(CNC(=O)C(C)[NH3+])NCCSSCCNC(=O)CNC(=O)C(C)[NH3+]
Canonical_SMILES	C[C@H](C(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)[C@@H]([NH3+])C)[NH3+]
InChI	1/C14H28N6O4S2/c1-9(15)13(23)19-7-11(21)17-3-5-25-26-6-4-18-12(22)8-20-14(24)10(2)16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)/p+2/fC14H30N6O4S2/h15-20H/q+2
InChI_3D	1S/C14H28N6O4S2/c1-9(15)13(23)19-7-11(21)17-3-5-25-26-6-4-18-12(22)8-20-14(24)10(2)16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)/p+2/t9-,10+
AuxInfo	1/1/N:5,6,9,10,11,12,7,8,13,14,1,2,3,4,15,16,19,20,17,18,21,22,23,24,25,26/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)(25,26)/gE:(1,2)(3,4)/F:m/E:m/rA:56cCCCCCCCCCCCCCCN+N+NNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s9;s10;s3s5;s4s6;s13;s14;s3s7;s4s8;s1s9;s2s10;d1;d2;d3;d4;s11;s12s25;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s15;s16;/rC:;-7.5,2.5981,0;-.5,-2.5981,0;-10,3.4641,0;-.134,-3.9641,0;-11,4.4641,0;-.5,-.866,0;-8.5,2.5981,0;-1.5,.866,0;-6,1.7321,0;-2.5,.866,0;-5,1.7321,0;-1,-3.4641,0;-11,3.4641,0;-1.866,-2.9641,0;-11,2.4641,0;-1,-1.7321,0;-9.5,2.5981,0;-.5,.866,0;-7,1.7321,0;1,0,0;-7,3.4641,0;.5,-2.5981,0;-9.5,4.3301,0;-3.5,.866,0;-4,1.7321,0;.116,-3.5311,0;-.384,-4.3971,0;.299,-4.2141,0;-10.5,4.4641,0;-11.5,4.4641,0;-11,4.9641,0;-.067,-1.116,0;-.933,-.616,0;-8.5,3.0981,0;-8.5,2.0981,0;-1.5,.366,0;-1.5,1.366,0;-6,2.2321,0;-6,1.2321,0;-2.5,1.366,0;-2.5,.366,0;-5,1.2321,0;-5,2.2321,0;-1.25,-3.8971,0;-11.5,3.4641,0;-2.116,-3.3971,0;-1.616,-2.5311,0;-11.5,2.4641,0;-10.5,2.4641,0;-1.5,-1.7321,0;-9.75,2.1651,0;-.25,1.299,0;-7.25,1.299,0;-2.299,-2.7141,0;-11,1.9641,0;
Duplicates	CHEMBL102608_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102608_p7.sdf