CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183141_s0_p7 (97994)

Formula C₁₃H₂₄N₄O₆S₂

MW 396.48

InChIKey YMIYZAOBQDRCPP-UQDPKEKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.76

logP -2.4311

PSA 250.07

MR 96.3668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.18602

PM7_Total_Energy_ev -4792.14072

PM7_Electronic_Energy_ev -39959.66985

PM7_Dipole_Debye 8.34321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 353.16

PM7_COSMO_Volue_cubic_ang 442.64

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.3568036600120994

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoate

SMILES C(=O)(C(C)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])CS)CS)C(C)O

Canonical_SMILES SC[C@H](C(=O)N[C@H](C(=O)O)CS)NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@@H]([NH3+])C

InChI 1/C13H24N4O6S2/c1-5(14)10(19)17-9(6(2)18)12(21)15-7(3-24)11(20)16-8(4-25)13(22)23/h5-9,18,24-25H,3-4,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/f/h14-17H

InChI_3D 1S/C13H24N4O6S2/c1-5(14)10(19)17-9(6(2)18)12(21)15-7(3-24)11(20)16-8(4-25)13(22)23/h5-9,18,24-25H,3-4,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/p+1/t5-,6-,7+,8-,9-/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,13,11,12,10,1,3,2,4,14,16,17,15,23,18,20,19,21,22,24,25/E:(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCN+NNNOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s3s7;s4s8;s6s10;s9;s1s10;s2s11;s3s12;d1;d2;d3;d4;s4;s13;s7;s8;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s23;s24;s25;s14;/rC:;-.866,2.2321,0;-3.4641,2.7321,0;-5.3301,1.2321,0;.366,-1.366,0;1.366,2.0981,0;-2.0981,3.0981,0;-4.3301,.2321,0;-.5,-.866,0;0,1.7321,0;-2.5981,2.2321,0;-4.3301,1.2321,0;.5,2.5981,0;-1.366,-.366,0;-.5,.866,0;-1.7321,1.7321,0;-4.3301,2.2321,0;1,0,0;-.866,3.2321,0;-3.4641,3.7321,0;-5.8301,.366,0;-5.8301,2.0981,0;1,3.4641,0;-1.5981,3.9641,0;-4.3301,-.7679,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;1.116,1.6651,0;1.616,2.5311,0;1.799,1.8481,0;-2.5311,3.3481,0;-1.6651,2.8481,0;-4.8301,.2321,0;-3.8301,.2321,0;-.75,-1.299,0;.433,1.4821,0;-2.8481,1.799,0;-3.8301,1.2321,0;.067,2.8481,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.7321,1.2321,0;-4.7631,2.4821,0;.75,3.8971,0;-1.8481,4.3971,0;-4.7631,-1.0179,0;-1.799,-.116,0;

Duplicates ChEBI183141_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p7.sdf

Formula	C₁₃H₂₄N₄O₆S₂
MW	396.48
InChIKey	YMIYZAOBQDRCPP-UQDPKEKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.76
logP	-2.4311
PSA	250.07
MR	96.3668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.18602
PM7_Total_Energy_ev	-4792.14072
PM7_Electronic_Energy_ev	-39959.66985
PM7_Dipole_Debye	8.34321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	353.16
PM7_COSMO_Volue_cubic_ang	442.64
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.3568036600120994
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoate
SMILES	C(=O)(C(C)[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)[O-])CS)CS)C(C)O
Canonical_SMILES	SC[C@H](C(=O)N[C@H](C(=O)O)CS)NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@@H]([NH3+])C
InChI	1/C13H24N4O6S2/c1-5(14)10(19)17-9(6(2)18)12(21)15-7(3-24)11(20)16-8(4-25)13(22)23/h5-9,18,24-25H,3-4,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/f/h14-17H
InChI_3D	1S/C13H24N4O6S2/c1-5(14)10(19)17-9(6(2)18)12(21)15-7(3-24)11(20)16-8(4-25)13(22)23/h5-9,18,24-25H,3-4,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/p+1/t5-,6-,7+,8-,9-/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,13,11,12,10,1,3,2,4,14,16,17,15,23,18,20,19,21,22,24,25/E:(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCN+NNNOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s5;s2;s3s7;s4s8;s6s10;s9;s1s10;s2s11;s3s12;d1;d2;d3;d4;s4;s13;s7;s8;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s23;s24;s25;s14;/rC:;-.866,2.2321,0;-3.4641,2.7321,0;-5.3301,1.2321,0;.366,-1.366,0;1.366,2.0981,0;-2.0981,3.0981,0;-4.3301,.2321,0;-.5,-.866,0;0,1.7321,0;-2.5981,2.2321,0;-4.3301,1.2321,0;.5,2.5981,0;-1.366,-.366,0;-.5,.866,0;-1.7321,1.7321,0;-4.3301,2.2321,0;1,0,0;-.866,3.2321,0;-3.4641,3.7321,0;-5.8301,.366,0;-5.8301,2.0981,0;1,3.4641,0;-1.5981,3.9641,0;-4.3301,-.7679,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;1.116,1.6651,0;1.616,2.5311,0;1.799,1.8481,0;-2.5311,3.3481,0;-1.6651,2.8481,0;-4.8301,.2321,0;-3.8301,.2321,0;-.75,-1.299,0;.433,1.4821,0;-2.8481,1.799,0;-3.8301,1.2321,0;.067,2.8481,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.7321,1.2321,0;-4.7631,2.4821,0;.75,3.8971,0;-1.8481,4.3971,0;-4.7631,-1.0179,0;-1.799,-.116,0;
Duplicates	ChEBI183141_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183141_s0_p7.sdf