CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02689_p7 (2967)

Formula C₅H₁₂N₂O₄S₂

MW 228.28

InChIKey ZRCBQBJBRHIRRG-KHDUUPFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.25

logP -0.5157

PSA 158.78

MR 51.1483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.59009

PM7_Total_Energy_ev -2682.44541

PM7_Electronic_Energy_ev -13940.5468

PM7_Dipole_Debye 12.2067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 231.59

PM7_COSMO_Volue_cubic_ang 242.29

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.383

PM7_Electronigativity_ev 5.383

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.4911673493975903

OPENEYE_Name (2~{R})-2-azaniumyl-3-(2-sulfamoylethylsulfanyl)propanoate

SMILES C(=O)(C(CSCCS(=O)(=O)N)[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CSCCS(=O)(=O)N)[NH3+]

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/h6H,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)/p+1/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:m/E:m/CRV:13.6/rA:25cCCCCCN+NOOOO-SSHHHHHHHHHHHH/rB:;;s2;s1s3;s5;;d1;;;s1;s2s3;s4s7d9d10;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s6;/rC:;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;4.6962,-3.866,0;1,0,0;3.3301,-4.2321,0;4.3301,-2.5,0;-.5,.866,0;1.2321,-1.866,0;3.8301,-3.366,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;4.6962,-4.366,0;5.1292,-3.616,0;-1.799,-.116,0;

Duplicates DB02689_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p7.sdf

Formula	C₅H₁₂N₂O₄S₂
MW	228.28
InChIKey	ZRCBQBJBRHIRRG-KHDUUPFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.25
logP	-0.5157
PSA	158.78
MR	51.1483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.59009
PM7_Total_Energy_ev	-2682.44541
PM7_Electronic_Energy_ev	-13940.5468
PM7_Dipole_Debye	12.2067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	231.59
PM7_COSMO_Volue_cubic_ang	242.29
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.383
PM7_Electronigativity_ev	5.383
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.4911673493975903
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(2-sulfamoylethylsulfanyl)propanoate
SMILES	C(=O)(C(CSCCS(=O)(=O)N)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CSCCS(=O)(=O)N)[NH3+]
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/h6H,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)/p+1/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:m/E:m/CRV:13.6/rA:25cCCCCCN+NOOOO-SSHHHHHHHHHHHH/rB:;;s2;s1s3;s5;;d1;;;s1;s2s3;s4s7d9d10;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s6;/rC:;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;4.6962,-3.866,0;1,0,0;3.3301,-4.2321,0;4.3301,-2.5,0;-.5,.866,0;1.2321,-1.866,0;3.8301,-3.366,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;4.6962,-4.366,0;5.1292,-3.616,0;-1.799,-.116,0;
Duplicates	DB02689_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02689_p7.sdf