CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04370_p7 (4683)

Formula C₃H₆NO₅S₂

MW 200.2

InChIKey NOKPBJYHPHHWAN-CBHSRMFWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.99

logP -0.7017

PSA 152.99

MR 40.3987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.00929

PM7_Total_Energy_ev -2468.33429

PM7_Electronic_Energy_ev -11389.61345

PM7_Dipole_Debye 5.0553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.117

PM7_LUMO_Energy_ev 2.221

PM7_COSMO_Area_square_ang 179.2

PM7_COSMO_Volue_cubic_ang 186.28

PM7_Electron_Affinity_ev -2.221

PM7_Ionization_Energy_ev 6.117

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -1.948

PM7_Electronigativity_ev 1.948

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 0.4551096186135764

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

SMILES C(=O)(C(CSS(=O)(=O)[O-])[NH3+])[O-]

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

InChI 1/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/fC3H6NO5S2/h4H/q-1

InChI_3D 1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,8,6,7,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/CRV:11.6/rA:17cCCCN+OOOO-O-SSHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;d6d7s9s10;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,.866,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB04370_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p7.sdf

Formula	C₃H₆NO₅S₂
MW	200.2
InChIKey	NOKPBJYHPHHWAN-CBHSRMFWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.99
logP	-0.7017
PSA	152.99
MR	40.3987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.00929
PM7_Total_Energy_ev	-2468.33429
PM7_Electronic_Energy_ev	-11389.61345
PM7_Dipole_Debye	5.0553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.117
PM7_LUMO_Energy_ev	2.221
PM7_COSMO_Area_square_ang	179.2
PM7_COSMO_Volue_cubic_ang	186.28
PM7_Electron_Affinity_ev	-2.221
PM7_Ionization_Energy_ev	6.117
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-1.948
PM7_Electronigativity_ev	1.948
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	0.4551096186135764
OPENEYE_Name	(2~{R})-2-azaniumyl-3-sulfonatosulfanyl-propanoate
SMILES	C(=O)(C(CSS(=O)(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CSS(=O)(=O)O)[NH3+]
InChI	1/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/fC3H6NO5S2/h4H/q-1
InChI_3D	1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,8,6,7,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/CRV:11.6/rA:17cCCCN+OOOO-O-SSHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2;d6d7s9s10;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,.866,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB04370_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04370_p7.sdf