CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180603_m1_p7 (96403)

Formula C₁₄H₃₀N₆O₄S₂

MW 410.55

InChIKey CZUNOAVDFOPJAM-NQCDSERKNA-P

Entry_Date 2023-11-01

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 136.28829

PM7_Total_Energy_ev -4764.46882

PM7_Electronic_Energy_ev -35926.05057

PM7_Dipole_Debye 13.80737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.891

PM7_LUMO_Energy_ev -5.152

PM7_COSMO_Area_square_ang 440.69

PM7_COSMO_Volue_cubic_ang 490.69

PM7_Electron_Affinity_ev 5.152

PM7_Ionization_Energy_ev 12.891

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -9.0215

PM7_Electronigativity_ev 9.0215

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 10.516534726708876

OPENEYE_Name [2-[[(1~{S})-2-[2-[2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethylamino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium

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

Canonical_SMILES [NH3+]CC(=O)N[C@H](C(=O)NCCSSCCNC(=O)[C@@H](NC(=O)C[NH3+])C)C

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

InChI_3D 1S/C14H28N6O4S2/c1-9(19-11(21)7-15)13(23)17-3-5-25-26-6-4-18-14(24)10(2)20-12(22)8-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,23)(H,18,24)(H,19,21)(H,20,22)/p+2/t9-,10-/m0/s1

AuxInfo 1/1/N:5,6,9,10,11,12,7,8,13,14,1,2,3,4,15,16,17,18,19,20,21,22,23,24,25,26/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;s7;s8;s3s9;s4s10;s1s13;s2s14;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:;-11.0263,3.366,0;-.866,2.2321,0;-8.6603,3.7321,0;.866,1.2321,0;-10.3923,4.7321,0;-.5,-.866,0;-11.5263,2.5,0;-2.5981,2.2321,0;-6.9282,3.7321,0;-3.4641,2.7321,0;-6.0622,3.2321,0;0,1.7321,0;-9.5263,4.2321,0;-1,-1.7321,0;-12.0263,1.634,0;-1.7321,1.7321,0;-7.7942,4.2321,0;-.5,.866,0;-10.0263,3.366,0;1,0,0;-11.5263,4.2321,0;-.866,3.2321,0;-8.6603,2.7321,0;-4.3301,3.2321,0;-5.1962,2.7321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-10.6423,4.299,0;-10.1423,5.1651,0;-10.8253,4.9821,0;-.933,-.616,0;-.067,-1.116,0;-11.0933,2.25,0;-11.9593,2.75,0;-2.3481,2.6651,0;-2.8481,1.799,0;-7.1782,3.299,0;-6.6782,4.1651,0;-3.7141,2.299,0;-3.2141,3.1651,0;-5.8122,3.6651,0;-6.3122,2.799,0;.25,2.1651,0;-9.2763,4.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-11.5933,1.384,0;-12.4593,1.884,0;-1.7321,1.2321,0;-7.7942,4.7321,0;-1,.866,0;-9.7763,2.933,0;-1.25,-2.1651,0;-12.2763,1.201,0;

Duplicates ChEBI180603_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p7.sdf

Formula	C₁₄H₃₀N₆O₄S₂
MW	410.55
InChIKey	CZUNOAVDFOPJAM-NQCDSERKNA-P
Entry_Date	2023-11-01
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	136.28829
PM7_Total_Energy_ev	-4764.46882
PM7_Electronic_Energy_ev	-35926.05057
PM7_Dipole_Debye	13.80737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.891
PM7_LUMO_Energy_ev	-5.152
PM7_COSMO_Area_square_ang	440.69
PM7_COSMO_Volue_cubic_ang	490.69
PM7_Electron_Affinity_ev	5.152
PM7_Ionization_Energy_ev	12.891
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-9.0215
PM7_Electronigativity_ev	9.0215
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	10.516534726708876
OPENEYE_Name	[2-[[(1~{S})-2-[2-[2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethylamino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium
SMILES	C(=O)(C[NH3+])NC(C(=O)NCCSSCCNC(=O)C(C)NC(=O)C[NH3+])C
Canonical_SMILES	[NH3+]CC(=O)N[C@H](C(=O)NCCSSCCNC(=O)[C@@H](NC(=O)C[NH3+])C)C
InChI	1/C14H28N6O4S2/c1-9(19-11(21)7-15)13(23)17-3-5-25-26-6-4-18-14(24)10(2)20-12(22)8-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,23)(H,18,24)(H,19,21)(H,20,22)/p+2/fC14H30N6O4S2/h15-20H/q+2
InChI_3D	1S/C14H28N6O4S2/c1-9(19-11(21)7-15)13(23)17-3-5-25-26-6-4-18-14(24)10(2)20-12(22)8-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,23)(H,18,24)(H,19,21)(H,20,22)/p+2/t9-,10-/m0/s1
AuxInfo	1/1/N:5,6,9,10,11,12,7,8,13,14,1,2,3,4,15,16,17,18,19,20,21,22,23,24,25,26/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;s7;s8;s3s9;s4s10;s1s13;s2s14;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:;-11.0263,3.366,0;-.866,2.2321,0;-8.6603,3.7321,0;.866,1.2321,0;-10.3923,4.7321,0;-.5,-.866,0;-11.5263,2.5,0;-2.5981,2.2321,0;-6.9282,3.7321,0;-3.4641,2.7321,0;-6.0622,3.2321,0;0,1.7321,0;-9.5263,4.2321,0;-1,-1.7321,0;-12.0263,1.634,0;-1.7321,1.7321,0;-7.7942,4.2321,0;-.5,.866,0;-10.0263,3.366,0;1,0,0;-11.5263,4.2321,0;-.866,3.2321,0;-8.6603,2.7321,0;-4.3301,3.2321,0;-5.1962,2.7321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-10.6423,4.299,0;-10.1423,5.1651,0;-10.8253,4.9821,0;-.933,-.616,0;-.067,-1.116,0;-11.0933,2.25,0;-11.9593,2.75,0;-2.3481,2.6651,0;-2.8481,1.799,0;-7.1782,3.299,0;-6.6782,4.1651,0;-3.7141,2.299,0;-3.2141,3.1651,0;-5.8122,3.6651,0;-6.3122,2.799,0;.25,2.1651,0;-9.2763,4.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-11.5933,1.384,0;-12.4593,1.884,0;-1.7321,1.2321,0;-7.7942,4.7321,0;-1,.866,0;-9.7763,2.933,0;-1.25,-2.1651,0;-12.2763,1.201,0;
Duplicates	ChEBI180603_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180603_m1_p7.sdf