CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8959_p7 (4022)

Formula C₁₃H₂₁N₄O₈S₂

MW 425.45

InChIKey BNRXZEPOHPEEAS-QKASANNVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -7.11

logP -2.9944

PSA 275.98

MR 99.036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.5615

PM7_Total_Energy_ev -5344.23317

PM7_Electronic_Energy_ev -42388.27381

PM7_Dipole_Debye 27.05388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.445

PM7_LUMO_Energy_ev 0.704

PM7_COSMO_Area_square_ang 366.02

PM7_COSMO_Volue_cubic_ang 461.41

PM7_Electron_Affinity_ev -0.704

PM7_Ionization_Energy_ev 5.445

PM7_Energy_Gap_ev 6.149

PM7_Global_Hardness_ev 3.0745

PM7_Global_Softness_ev 0.3252561392096276

PM7_Chemical_Potential_ev -2.3705

PM7_Electronigativity_ev 2.3705

PM7_Back_Donation_Energy_ev -0.768625

PM7_Electrophilicity_ev 0.9138510733452594

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]disulfanyl]methyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSSCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)[NH3+])CSSC[C@@H](C(=O)O)[NH3+]

InChI 1/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-1/fC13H21N4O8S2/h14-17H/q-1

InChI_3D 1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p+2/t6-,7-,8-/m0/s1

AuxInfo 1/1/N:8,6,7,10,9,12,13,11,1,3,2,4,5,14,15,16,17,18,20,23,19,21,24,22,25,27,26/E:(19,20)(22,23)(24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCN+N+NNOOOOOO-O-O-SSHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;;;s2s9;s4s8;s5s10;s12;s13;s2s7;s1s11;d1;d2;d3;d4;d5;s3;s4;s5;s9;s10s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s14;s15;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.8301,-.634,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;3.4641,.732,0;0,1.7321,0;-1.5,-2.5981,0;4.3301,.232,0;-2,-3.4641,0;5.1962,-.268,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;2.8301,-.634,0;-2.5981,5.2321,0;-.634,-4.0981,0;4.3301,-1.5,0;1.7321,.7321,0;2.5981,1.232,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;3.2141,.299,0;3.7141,1.1651,0;.25,2.1651,0;-1.933,-2.3481,0;4.5801,.6651,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.4462,.1651,0;4.9462,-.701,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;5.6292,-.518,0;

Duplicates ChEBI8959_p7;ChEBI21264_p7;ChEBI143243_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p7.sdf

Formula	C₁₃H₂₁N₄O₈S₂
MW	425.45
InChIKey	BNRXZEPOHPEEAS-QKASANNVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-7.11
logP	-2.9944
PSA	275.98
MR	99.036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.5615
PM7_Total_Energy_ev	-5344.23317
PM7_Electronic_Energy_ev	-42388.27381
PM7_Dipole_Debye	27.05388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.445
PM7_LUMO_Energy_ev	0.704
PM7_COSMO_Area_square_ang	366.02
PM7_COSMO_Volue_cubic_ang	461.41
PM7_Electron_Affinity_ev	-0.704
PM7_Ionization_Energy_ev	5.445
PM7_Energy_Gap_ev	6.149
PM7_Global_Hardness_ev	3.0745
PM7_Global_Softness_ev	0.3252561392096276
PM7_Chemical_Potential_ev	-2.3705
PM7_Electronigativity_ev	2.3705
PM7_Back_Donation_Energy_ev	-0.768625
PM7_Electrophilicity_ev	0.9138510733452594
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]disulfanyl]methyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSSCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)[NH3+])CSSC[C@@H](C(=O)O)[NH3+]
InChI	1/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-1/fC13H21N4O8S2/h14-17H/q-1
InChI_3D	1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p+2/t6-,7-,8-/m0/s1
AuxInfo	1/1/N:8,6,7,10,9,12,13,11,1,3,2,4,5,14,15,16,17,18,20,23,19,21,24,22,25,27,26/E:(19,20)(22,23)(24,25)/F:m/E:m/rA:48cCCCCCCCCCCCCCN+N+NNOOOOOO-O-O-SSHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;;;s2s9;s4s8;s5s10;s12;s13;s2s7;s1s11;d1;d2;d3;d4;d5;s3;s4;s5;s9;s10s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s14;s15;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.8301,-.634,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;3.4641,.732,0;0,1.7321,0;-1.5,-2.5981,0;4.3301,.232,0;-2,-3.4641,0;5.1962,-.268,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;2.8301,-.634,0;-2.5981,5.2321,0;-.634,-4.0981,0;4.3301,-1.5,0;1.7321,.7321,0;2.5981,1.232,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;3.2141,.299,0;3.7141,1.1651,0;.25,2.1651,0;-1.933,-2.3481,0;4.5801,.6651,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.4462,.1651,0;4.9462,-.701,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;5.6292,-.518,0;
Duplicates	ChEBI8959_p7;ChEBI21264_p7;ChEBI143243_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p7.sdf