CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102731_p0 (2852)

Formula C₁₂H₂₄N₆O₄S₂

MW 380.48

InChIKey AJFOUDGOOPKHSP-PFRKTSEVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.64

logP -0.2858

PSA 219.04

MR 92.4016

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.9599

PM7_Total_Energy_ev -4451.82406

PM7_Electronic_Energy_ev -35883.77232

PM7_Dipole_Debye 0.39764

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 343.05

PM7_COSMO_Volue_cubic_ang 446.96

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.184139107278722

OPENEYE_Name 2-amino-~{N}-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxo-ethyl]acetamide

SMILES C(=O)(CN)NCC(=O)NCCSSCCNC(=O)CNC(=O)CN

Canonical_SMILES NCC(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)CN

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)/f/h15-18H

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)

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:48nCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.433,13.6064,0;2.567,14.1064,0;.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;-1.5,-1.7321,0;-.75,-2.1651,0;4,14.7224,0;3.25,15.1554,0;-1,.866,0;3.5,12.1244,0;-.5,3.4641,0;3,9.5263,0;

Duplicates CHEMBL102731_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p0.sdf

Formula	C₁₂H₂₄N₆O₄S₂
MW	380.48
InChIKey	AJFOUDGOOPKHSP-PFRKTSEVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.64
logP	-0.2858
PSA	219.04
MR	92.4016
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.9599
PM7_Total_Energy_ev	-4451.82406
PM7_Electronic_Energy_ev	-35883.77232
PM7_Dipole_Debye	0.39764
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	343.05
PM7_COSMO_Volue_cubic_ang	446.96
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.184139107278722
OPENEYE_Name	2-amino-~{N}-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxo-ethyl]acetamide
SMILES	C(=O)(CN)NCC(=O)NCCSSCCNC(=O)CNC(=O)CN
Canonical_SMILES	NCC(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)CN
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)/f/h15-18H
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)
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:48nCCCCCCCCCCCCNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.433,13.6064,0;2.567,14.1064,0;.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;-1.5,-1.7321,0;-.75,-2.1651,0;4,14.7224,0;3.25,15.1554,0;-1,.866,0;3.5,12.1244,0;-.5,3.4641,0;3,9.5263,0;
Duplicates	CHEMBL102731_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102731_p0.sdf