CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02153_p7 (2417)

Formula C₃H₆NO₄S

MW 152.14

InChIKey ADVPTQAUNPRNPO-PGWFMXTANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -6.24

logP -1.2311

PSA 121.45

MR 32.1212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.18373

PM7_Total_Energy_ev -1992.87854

PM7_Electronic_Energy_ev -8282.26487

PM7_Dipole_Debye 5.83231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.933

PM7_LUMO_Energy_ev 4.359

PM7_COSMO_Area_square_ang 154.63

PM7_COSMO_Volue_cubic_ang 149.92

PM7_Electron_Affinity_ev -4.359

PM7_Ionization_Energy_ev 1.933

PM7_Energy_Gap_ev 6.292

PM7_Global_Hardness_ev 3.146

PM7_Global_Softness_ev 0.3178639542275906

PM7_Chemical_Potential_ev 1.213

PM7_Electronigativity_ev -1.213

PM7_Back_Donation_Energy_ev -0.7865

PM7_Electrophilicity_ev 0.23384758423394786

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

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

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

InChI 1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/fC3H6NO4S/h4H/q-1

InChI_3D 1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,7,6,8,9/E:(5,6)(7,8)/F:m/E:m/rA:15cCCCN+OOO-O-SHHHHHH/rB:;s1s2;s3;d1;;s1;;s2d6s8;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.2321,-2.866,0;-.5,.866,0;2.0981,-1.366,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB02153_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p7.sdf

Formula	C₃H₆NO₄S
MW	152.14
InChIKey	ADVPTQAUNPRNPO-PGWFMXTANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-6.24
logP	-1.2311
PSA	121.45
MR	32.1212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.18373
PM7_Total_Energy_ev	-1992.87854
PM7_Electronic_Energy_ev	-8282.26487
PM7_Dipole_Debye	5.83231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.933
PM7_LUMO_Energy_ev	4.359
PM7_COSMO_Area_square_ang	154.63
PM7_COSMO_Volue_cubic_ang	149.92
PM7_Electron_Affinity_ev	-4.359
PM7_Ionization_Energy_ev	1.933
PM7_Energy_Gap_ev	6.292
PM7_Global_Hardness_ev	3.146
PM7_Global_Softness_ev	0.3178639542275906
PM7_Chemical_Potential_ev	1.213
PM7_Electronigativity_ev	-1.213
PM7_Back_Donation_Energy_ev	-0.7865
PM7_Electrophilicity_ev	0.23384758423394786
OPENEYE_Name	(2~{R})-2-azaniumyl-3-sulfinato-propanoate
SMILES	C(=O)(C(CS(=O)[O-])[NH3+])[O-]
Canonical_SMILES	O[S@](=O)C[C@@H](C(=O)O)[NH3+]
InChI	1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/fC3H6NO4S/h4H/q-1
InChI_3D	1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,7,6,8,9/E:(5,6)(7,8)/F:m/E:m/rA:15cCCCN+OOO-O-SHHHHHH/rB:;s1s2;s3;d1;;s1;;s2d6s8;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.2321,-2.866,0;-.5,.866,0;2.0981,-1.366,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB02153_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02153_p7.sdf