CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8959_p0 (4021)

Formula C₁₃H₂₂N₄O₈S₂

MW 426.46

InChIKey BNRXZEPOHPEEAS-OIZHYFTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -9.24

logP -0.1602

PSA 272.74

MR 96.5206

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.64985

PM7_Total_Energy_ev -5356.79707

PM7_Electronic_Energy_ev -41956.66426

PM7_Dipole_Debye 2.70467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 375.08

PM7_COSMO_Volue_cubic_ang 475.15

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -5.283

PM7_Electronigativity_ev 5.283

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 3.489633533383346

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

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

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

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)/f/h16-17,19,22,24H

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)/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:8,6,7,10,9,12,13,11,1,3,2,4,5,14,15,16,17,18,23,20,19,24,21,25,22,27,26/rA:49cCCCCCCCCCCCCCNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/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;s23;s24;s25;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;4.8301,1.0981,0;-.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;-.634,-4.0981,0;5.8301,1.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;4.3301,1.9641,0;1.7321,.7321,0;2.5981,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.616,.799,0;1.116,1.6651,0;3.2141,.299,0;3.7141,1.1651,0;.25,2.1651,0;-1.933,-2.3481,0;4.0801,-.201,0;-1.75,-3.8971,0;-2.5,-3.4641,0;5.1962,-.768,0;5.6292,-.018,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;4.5801,2.3971,0;

Duplicates ChEBI8959_p0;ChEBI21264_p0;ChEBI143243_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p0.sdf

Formula	C₁₃H₂₂N₄O₈S₂
MW	426.46
InChIKey	BNRXZEPOHPEEAS-OIZHYFTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-9.24
logP	-0.1602
PSA	272.74
MR	96.5206
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.64985
PM7_Total_Energy_ev	-5356.79707
PM7_Electronic_Energy_ev	-41956.66426
PM7_Dipole_Debye	2.70467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	375.08
PM7_COSMO_Volue_cubic_ang	475.15
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-5.283
PM7_Electronigativity_ev	5.283
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	3.489633533383346
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-1-[[[(2~{R})-2-amino-2-carboxy-ethyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSSCC(C(=O)O)N
Canonical_SMILES	OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CSSC[C@@H](C(=O)O)N
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)/f/h16-17,19,22,24H
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)/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:8,6,7,10,9,12,13,11,1,3,2,4,5,14,15,16,17,18,23,20,19,24,21,25,22,27,26/rA:49cCCCCCCCCCCCCCNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/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;s23;s24;s25;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;4.8301,1.0981,0;-.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;-.634,-4.0981,0;5.8301,1.0981,0;-2.5981,5.2321,0;.2321,-2.5981,0;4.3301,1.9641,0;1.7321,.7321,0;2.5981,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.616,.799,0;1.116,1.6651,0;3.2141,.299,0;3.7141,1.1651,0;.25,2.1651,0;-1.933,-2.3481,0;4.0801,-.201,0;-1.75,-3.8971,0;-2.5,-3.4641,0;5.1962,-.768,0;5.6292,-.018,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;.6651,-2.8481,0;4.5801,2.3971,0;
Duplicates	ChEBI8959_p0;ChEBI21264_p0;ChEBI143243_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8959_p0.sdf