CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17257_s0_p0 (6262)

Formula C₁₆H₂₆N₄O₁₀S₂

MW 498.52

InChIKey GOZJYXJJQVGDOJ-JFFQNOIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -9.69

logP 0.0732

PSA 310.04

MR 112.713

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.78392

PM7_Total_Energy_ev -6370.18169

PM7_Electronic_Energy_ev -54199.07879

PM7_Dipole_Debye 6.25896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 440.19

PM7_COSMO_Volue_cubic_ang 559.26

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -5.2365

PM7_Electronigativity_ev 5.2365

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 3.490888892425207

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{S})-2-[[(2~{S})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-2-carboxy-ethyl]disulfanyl]-1-carboxy-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)O)CSSCC(C(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CSSC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/f/h19-20,23,25,27,29H

InChI_3D 1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t7-,8-,9+,10+/m0/s1

AuxInfo 1/1/N:9,10,7,8,11,12,13,14,15,16,1,2,3,4,5,6,17,18,19,20,21,22,23,27,24,28,25,29,26,30,31,32/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)(27,28,29,30)(31,32)/gE:(1,2)(3,4)(5,6)/F:9,10,7,8,11,12,13,14,15,16,1,2,3,4,5,6,17,18,19,20,21,22,27,23,28,24,29,25,30,26,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,29)(28,30)(31,32)/rA:58cCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;;;s3s9;s4s10;s5s11;s6s12;s13;s14;s1s15;s2s16;d1;d2;d3;d4;d5;d6;s3;s4;s5;s6;s11;s12s31;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s27;s28;s29;s30;/rC:;4.0981,2.366,0;-.634,-3.0981,0;7.0981,3.366,0;-.866,2.2321,0;2.5981,4.232,0;-.5,-.866,0;5.0981,2.366,0;-1,-1.7321,0;6.0981,2.366,0;.866,1.2321,0;2.5981,2.232,0;-1.5,-2.5981,0;7.0981,2.366,0;0,1.7321,0;2.5981,3.232,0;-2,-3.4641,0;8.0981,2.366,0;-.5,.866,0;3.5981,3.232,0;1,0,0;3.5981,1.5,0;-.634,-4.0981,0;7.9641,3.866,0;-1.7321,1.7321,0;3.4641,4.732,0;.2321,-2.5981,0;6.2321,3.866,0;-.866,3.2321,0;1.7321,4.732,0;1.7321,.7321,0;2.5981,1.232,0;-.067,-1.116,0;-.933,-.616,0;5.0981,1.866,0;5.0981,2.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;6.0981,1.866,0;6.0981,2.866,0;1.116,1.6651,0;.616,.799,0;2.0981,2.2321,0;3.0981,2.232,0;-1.933,-2.3481,0;7.0981,1.866,0;.25,2.1651,0;2.0981,3.232,0;-1.75,-3.8971,0;-2.5,-3.4641,0;8.3481,2.799,0;8.3481,1.933,0;-1,.866,0;3.8481,3.6651,0;.6651,-2.8481,0;6.2321,4.366,0;-1.299,3.4821,0;1.7321,5.232,0;

Duplicates ChEBI17257_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p0.sdf

Formula	C₁₆H₂₆N₄O₁₀S₂
MW	498.52
InChIKey	GOZJYXJJQVGDOJ-JFFQNOIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-9.69
logP	0.0732
PSA	310.04
MR	112.713
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.78392
PM7_Total_Energy_ev	-6370.18169
PM7_Electronic_Energy_ev	-54199.07879
PM7_Dipole_Debye	6.25896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	440.19
PM7_COSMO_Volue_cubic_ang	559.26
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-5.2365
PM7_Electronigativity_ev	5.2365
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	3.490888892425207
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{S})-2-[[(2~{S})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-2-carboxy-ethyl]disulfanyl]-1-carboxy-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)O)CSSCC(C(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CSSC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/f/h19-20,23,25,27,29H
InChI_3D	1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t7-,8-,9+,10+/m0/s1
AuxInfo	1/1/N:9,10,7,8,11,12,13,14,15,16,1,2,3,4,5,6,17,18,19,20,21,22,23,27,24,28,25,29,26,30,31,32/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)(27,28,29,30)(31,32)/gE:(1,2)(3,4)(5,6)/F:9,10,7,8,11,12,13,14,15,16,1,2,3,4,5,6,17,18,19,20,21,22,27,23,28,24,29,25,30,26,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,29)(28,30)(31,32)/rA:58cCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8;;;s3s9;s4s10;s5s11;s6s12;s13;s14;s1s15;s2s16;d1;d2;d3;d4;d5;d6;s3;s4;s5;s6;s11;s12s31;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s27;s28;s29;s30;/rC:;4.0981,2.366,0;-.634,-3.0981,0;7.0981,3.366,0;-.866,2.2321,0;2.5981,4.232,0;-.5,-.866,0;5.0981,2.366,0;-1,-1.7321,0;6.0981,2.366,0;.866,1.2321,0;2.5981,2.232,0;-1.5,-2.5981,0;7.0981,2.366,0;0,1.7321,0;2.5981,3.232,0;-2,-3.4641,0;8.0981,2.366,0;-.5,.866,0;3.5981,3.232,0;1,0,0;3.5981,1.5,0;-.634,-4.0981,0;7.9641,3.866,0;-1.7321,1.7321,0;3.4641,4.732,0;.2321,-2.5981,0;6.2321,3.866,0;-.866,3.2321,0;1.7321,4.732,0;1.7321,.7321,0;2.5981,1.232,0;-.067,-1.116,0;-.933,-.616,0;5.0981,1.866,0;5.0981,2.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;6.0981,1.866,0;6.0981,2.866,0;1.116,1.6651,0;.616,.799,0;2.0981,2.2321,0;3.0981,2.232,0;-1.933,-2.3481,0;7.0981,1.866,0;.25,2.1651,0;2.0981,3.232,0;-1.75,-3.8971,0;-2.5,-3.4641,0;8.3481,2.799,0;8.3481,1.933,0;-1,.866,0;3.8481,3.6651,0;.6651,-2.8481,0;6.2321,4.366,0;-1.299,3.4821,0;1.7321,5.232,0;
Duplicates	ChEBI17257_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17257_s0_p0.sdf