CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02413_p7 (2683)

Formula C₅H₁₁NO₃S

MW 165.21

InChIKey MWFRVMDVLYIXJF-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.71

logP -1.593

PSA 110.47

MR 40.6387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.07022

PM7_Total_Energy_ev -2010.61121

PM7_Electronic_Energy_ev -9506.58328

PM7_Dipole_Debye 9.91577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 187.67

PM7_COSMO_Volue_cubic_ang 189.98

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 3.010320872740333

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

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

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

InChI 1/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/f/h6H

InChI_3D 1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,9,7,8,10/E:(8,9)/F:m/E:m/rA:21cCCCCCN+OO-OSHHHHHHHHHHH/rB:;s2;;s1s4;s5;d1;s1;s2;s3s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s6;/rC:;2.9641,-2.866,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;1.2321,-1.866,0;3.2141,-2.433,0;2.7141,-3.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;-1.799,-.116,0;

Duplicates DB02413_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02413_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02413_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02413_p7.sdf

Formula	C₅H₁₁NO₃S
MW	165.21
InChIKey	MWFRVMDVLYIXJF-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.71
logP	-1.593
PSA	110.47
MR	40.6387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.07022
PM7_Total_Energy_ev	-2010.61121
PM7_Electronic_Energy_ev	-9506.58328
PM7_Dipole_Debye	9.91577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	187.67
PM7_COSMO_Volue_cubic_ang	189.98
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	3.010320872740333
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(2-hydroxyethylsulfanyl)propanoate
SMILES	C(=O)(C(CSCCO)[NH3+])[O-]
Canonical_SMILES	OCCSC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,7,8,10/E:(8,9)/F:m/E:m/rA:21cCCCCCN+OO-OSHHHHHHHHHHH/rB:;s2;;s1s4;s5;d1;s1;s2;s3s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s6;/rC:;2.9641,-2.866,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;1.2321,-1.866,0;3.2141,-2.433,0;2.7141,-3.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;-1.799,-.116,0;
Duplicates	DB02413_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02413_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02413_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02413_p7.sdf