CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03502_p0 (3783)

Formula C₇H₁₄N₂O₅S

MW 238.26

InChIKey ZGWOKDWPXPPFGS-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -7.48

logP -0.3475

PSA 172.17

MR 53.4742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.69805

PM7_Total_Energy_ev -3075.08587

PM7_Electronic_Energy_ev -17504.73996

PM7_Dipole_Debye 1.42825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 244.04

PM7_COSMO_Volue_cubic_ang 271.38

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 3.0075699325110543

OPENEYE_Name (2~{S},4~{R})-2-amino-4-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-4-hydroxy-butanoic acid

SMILES C(=O)(C(CC(O)SCC(C(=O)O)N)N)O

Canonical_SMILES O[C@@H](C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N

InChI 1/C7H14N2O5S/c8-3(6(11)12)1-5(10)15-2-4(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C7H14N2O5S/c8-3(6(11)12)1-5(10)15-2-4(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,14,10,12,11,13,15/E:(11,12)(13,14)/F:3,4,5,6,7,1,2,8,9,14,12,10,13,11,15/rA:29cCCCCCCCNNOOOOOSHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s5;s6;d1;d2;s1;s2;s7;s4s7;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s12;s13;s14;/rC:;-.7679,-5.3301,0;.366,-1.366,0;.2321,-3.5981,0;-.5,-.866,0;-.2679,-4.4641,0;1.2321,-1.866,0;-1.366,-.366,0;-1.134,-3.9641,0;1,0,0;-1.7679,-5.3301,0;-.5,.866,0;-.2679,-6.1962,0;1.7321,-1,0;.7321,-2.7321,0;.616,-.933,0;.116,-1.799,0;-.201,-3.3481,0;.6651,-3.8481,0;-.75,-1.299,0;.1651,-4.7141,0;1.6651,-2.116,0;-1.799,-.616,0;-1.366,.134,0;-1.567,-4.2141,0;-1.134,-3.4641,0;-.25,1.299,0;-.5179,-6.6292,0;2.2321,-1,0;

Duplicates DB03502_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p0.sdf

Formula	C₇H₁₄N₂O₅S
MW	238.26
InChIKey	ZGWOKDWPXPPFGS-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-7.48
logP	-0.3475
PSA	172.17
MR	53.4742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.69805
PM7_Total_Energy_ev	-3075.08587
PM7_Electronic_Energy_ev	-17504.73996
PM7_Dipole_Debye	1.42825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	244.04
PM7_COSMO_Volue_cubic_ang	271.38
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	3.0075699325110543
OPENEYE_Name	(2~{S},4~{R})-2-amino-4-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-4-hydroxy-butanoic acid
SMILES	C(=O)(C(CC(O)SCC(C(=O)O)N)N)O
Canonical_SMILES	O[C@@H](C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N
InChI	1/C7H14N2O5S/c8-3(6(11)12)1-5(10)15-2-4(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C7H14N2O5S/c8-3(6(11)12)1-5(10)15-2-4(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,14,10,12,11,13,15/E:(11,12)(13,14)/F:3,4,5,6,7,1,2,8,9,14,12,10,13,11,15/rA:29cCCCCCCCNNOOOOOSHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s5;s6;d1;d2;s1;s2;s7;s4s7;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s12;s13;s14;/rC:;-.7679,-5.3301,0;.366,-1.366,0;.2321,-3.5981,0;-.5,-.866,0;-.2679,-4.4641,0;1.2321,-1.866,0;-1.366,-.366,0;-1.134,-3.9641,0;1,0,0;-1.7679,-5.3301,0;-.5,.866,0;-.2679,-6.1962,0;1.7321,-1,0;.7321,-2.7321,0;.616,-.933,0;.116,-1.799,0;-.201,-3.3481,0;.6651,-3.8481,0;-.75,-1.299,0;.1651,-4.7141,0;1.6651,-2.116,0;-1.799,-.616,0;-1.366,.134,0;-1.567,-4.2141,0;-1.134,-3.4641,0;-.25,1.299,0;-.5179,-6.6292,0;2.2321,-1,0;
Duplicates	DB03502_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p0.sdf