CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03502_p7 (3784)

Formula C₇H₁₄N₂O₅S

MW 238.26

InChIKey ZGWOKDWPXPPFGS-DEPUQRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -6.4

logP -3.1817

PSA 175.41

MR 55.9896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.14523

PM7_Total_Energy_ev -3073.49548

PM7_Electronic_Energy_ev -18550.97022

PM7_Dipole_Debye 12.68215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 226.87

PM7_COSMO_Volue_cubic_ang 255.06

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 2.487777677215929

OPENEYE_Name (2~{S},4~{R})-2-azaniumyl-4-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-4-hydroxy-butanoate

SMILES C(=O)(C(CC(O)SCC(C(=O)[O-])[NH3+])[NH3+])[O-]

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

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/h8-9H

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)/p+2/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:m/E:m/rA:29cCCCCCCCN+N+OOO-O-OSHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s5;s6;d1;d2;s1;s2;s7;s4s7;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s14;s8;s9;/rC:;-4.5981,-1.9641,0;-1.366,-.366,0;-3.2321,-1.5981,0;-.5,-.866,0;-3.7321,-2.4641,0;-2.2321,.134,0;.366,-1.366,0;-4.2321,-3.3301,0;1,0,0;-4.5981,-.9641,0;-.5,.866,0;-5.4641,-2.4641,0;-1.7321,1,0;-2.7321,-.7321,0;-1.116,.067,0;-1.616,-.799,0;-3.6651,-1.3481,0;-2.799,-1.8481,0;-.75,-1.299,0;-3.299,-2.7141,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;-3.799,-3.5801,0;-4.6651,-3.0801,0;-1.9821,1.433,0;.799,-1.616,0;-4.4821,-3.7631,0;

Duplicates DB03502_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p7.sdf

Formula	C₇H₁₄N₂O₅S
MW	238.26
InChIKey	ZGWOKDWPXPPFGS-DEPUQRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-6.4
logP	-3.1817
PSA	175.41
MR	55.9896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.14523
PM7_Total_Energy_ev	-3073.49548
PM7_Electronic_Energy_ev	-18550.97022
PM7_Dipole_Debye	12.68215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	226.87
PM7_COSMO_Volue_cubic_ang	255.06
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	2.487777677215929
OPENEYE_Name	(2~{S},4~{R})-2-azaniumyl-4-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]sulfanyl-4-hydroxy-butanoate
SMILES	C(=O)(C(CC(O)SCC(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	O[C@@H](C[C@@H](C(=O)O)[NH3+])SC[C@@H](C(=O)O)[NH3+]
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/h8-9H
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)/p+2/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:m/E:m/rA:29cCCCCCCCN+N+OOO-O-OSHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s5;s6;d1;d2;s1;s2;s7;s4s7;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s14;s8;s9;/rC:;-4.5981,-1.9641,0;-1.366,-.366,0;-3.2321,-1.5981,0;-.5,-.866,0;-3.7321,-2.4641,0;-2.2321,.134,0;.366,-1.366,0;-4.2321,-3.3301,0;1,0,0;-4.5981,-.9641,0;-.5,.866,0;-5.4641,-2.4641,0;-1.7321,1,0;-2.7321,-.7321,0;-1.116,.067,0;-1.616,-.799,0;-3.6651,-1.3481,0;-2.799,-1.8481,0;-.75,-1.299,0;-3.299,-2.7141,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;-3.799,-3.5801,0;-4.6651,-3.0801,0;-1.9821,1.433,0;.799,-1.616,0;-4.4821,-3.7631,0;
Duplicates	DB03502_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03502_p7.sdf