CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02689_p0 (2966)

Formula C₅H₁₂N₂O₄S₂

MW 228.28

InChIKey ZRCBQBJBRHIRRG-XLKFYZMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.96

logP 0.9014

PSA 157.16

MR 49.8906

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.70349

PM7_Total_Energy_ev -2683.62274

PM7_Electronic_Energy_ev -13880.02376

PM7_Dipole_Debye 1.94616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 233.98

PM7_COSMO_Volue_cubic_ang 245.64

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.7284795244771587

OPENEYE_Name (2~{R})-2-amino-3-(2-sulfamoylethylsulfanyl)propanoic acid

SMILES C(=O)(C(CSCCS(=O)(=O)N)N)O

Canonical_SMILES OC(=O)[C@H](CSCCS(=O)(=O)N)N

InChI 1/C5H12N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4H,1-3,6H2,(H,8,9)(H2,7,10,11)/f/h8H,7H2

InChI_3D 1S/C5H12N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4H,1-3,6H2,(H,8,9)(H2,7,10,11)/t4-/m0/s1

AuxInfo 1/1/N:2,4,3,5,1,6,7,8,11,9,10,12,13/E:(8,9)(10,11)/F:2,4,3,5,1,6,7,11,8,9,10,12,13/E:(10,11)/CRV:13.6/rA:25cCCCCCNNOOOOSSHHHHHHHHHHHH/rB:;;s2;s1s3;s5;;d1;;;s1;s2s3;s4s7d9d10;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s11;/rC:;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;.366,-1.366,0;-3.5,-6.0622,0;1,0,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-.5,.866,0;-1.5,-2.5981,0;-3,-5.1962,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-3.25,-6.4952,0;-4,-6.0622,0;-.25,1.299,0;

Duplicates DB02689_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p0.sdf

Formula	C₅H₁₂N₂O₄S₂
MW	228.28
InChIKey	ZRCBQBJBRHIRRG-XLKFYZMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.96
logP	0.9014
PSA	157.16
MR	49.8906
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.70349
PM7_Total_Energy_ev	-2683.62274
PM7_Electronic_Energy_ev	-13880.02376
PM7_Dipole_Debye	1.94616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	233.98
PM7_COSMO_Volue_cubic_ang	245.64
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.7284795244771587
OPENEYE_Name	(2~{R})-2-amino-3-(2-sulfamoylethylsulfanyl)propanoic acid
SMILES	C(=O)(C(CSCCS(=O)(=O)N)N)O
Canonical_SMILES	OC(=O)[C@H](CSCCS(=O)(=O)N)N
InChI	1/C5H12N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4H,1-3,6H2,(H,8,9)(H2,7,10,11)/f/h8H,7H2
InChI_3D	1S/C5H12N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4H,1-3,6H2,(H,8,9)(H2,7,10,11)/t4-/m0/s1
AuxInfo	1/1/N:2,4,3,5,1,6,7,8,11,9,10,12,13/E:(8,9)(10,11)/F:2,4,3,5,1,6,7,11,8,9,10,12,13/E:(10,11)/CRV:13.6/rA:25cCCCCCNNOOOOSSHHHHHHHHHHHH/rB:;;s2;s1s3;s5;;d1;;;s1;s2s3;s4s7d9d10;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s11;/rC:;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;.366,-1.366,0;-3.5,-6.0622,0;1,0,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-.5,.866,0;-1.5,-2.5981,0;-3,-5.1962,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-3.25,-6.4952,0;-4,-6.0622,0;-.25,1.299,0;
Duplicates	DB02689_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p0.sdf