CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02235_p7 (2492)

Formula C₅H₁₁NO₃S

MW 165.21

InChIKey QEFRNWWLZKMPFJ-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 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.22

logP -0.6842

PSA 101.22

MR 40.1634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.3485

PM7_Total_Energy_ev -2010.90805

PM7_Electronic_Energy_ev -9731.81526

PM7_Dipole_Debye 12.60674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 184.49

PM7_COSMO_Volue_cubic_ang 187.59

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.882

PM7_Global_Hardness_ev 4.441

PM7_Global_Softness_ev 0.22517451024544022

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -1.11025

PM7_Electrophilicity_ev 2.4187373339337985

OPENEYE_Name (2~{S})-2-azaniumyl-4-[(~{R})-methylsulfinyl]butanoate

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

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

InChI 1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h6H

InChI_3D 1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-,10+/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,9,8,10/E:(7,8)/F:m/E:m/rA:21cCCCCCN+OOO-SHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;;s1;s2s4d8;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2.0981,-3.366,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-1.866,0;-.5,.866,0;2.0981,-2.366,0;2.5981,-3.366,0;1.5981,-3.366,0;2.0981,-3.866,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB02235_p7;DB02467_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02235_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02235_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02235_p7.sdf

Formula	C₅H₁₁NO₃S
MW	165.21
InChIKey	QEFRNWWLZKMPFJ-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	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.22
logP	-0.6842
PSA	101.22
MR	40.1634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.3485
PM7_Total_Energy_ev	-2010.90805
PM7_Electronic_Energy_ev	-9731.81526
PM7_Dipole_Debye	12.60674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	184.49
PM7_COSMO_Volue_cubic_ang	187.59
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.882
PM7_Global_Hardness_ev	4.441
PM7_Global_Softness_ev	0.22517451024544022
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-1.11025
PM7_Electrophilicity_ev	2.4187373339337985
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[(~{R})-methylsulfinyl]butanoate
SMILES	C(=O)(C(CCS(=O)C)[NH3+])[O-]
Canonical_SMILES	C[S@@](=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-,10+/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,9,8,10/E:(7,8)/F:m/E:m/rA:21cCCCCCN+OOO-SHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;;s1;s2s4d8;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2.0981,-3.366,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-1.866,0;-.5,.866,0;2.0981,-2.366,0;2.5981,-3.366,0;1.5981,-3.366,0;2.0981,-3.866,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB02235_p7;DB02467_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02235_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02235_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02235_p7.sdf