CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00659 (721)

Formula C₅H₁₁NO₄S

MW 181.21

InChIKey AFCGFAGUEYAMAO-HJYFZBQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.69

logP 0.8721

PSA 91.85

MR 39.6865

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.8938

PM7_Total_Energy_ev -2307.71529

PM7_Electronic_Energy_ev -11179.87738

PM7_Dipole_Debye 6.41641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.059

PM7_LUMO_Energy_ev 0.552

PM7_COSMO_Area_square_ang 200.98

PM7_COSMO_Volue_cubic_ang 202.35

PM7_Electron_Affinity_ev -0.552

PM7_Ionization_Energy_ev 10.059

PM7_Energy_Gap_ev 10.611

PM7_Global_Hardness_ev 5.3055

PM7_Global_Softness_ev 0.18848364904344547

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.326375

PM7_Electrophilicity_ev 2.129465860899067

OPENEYE_Name 3-acetamidopropane-1-sulfonic acid

SMILES C(=O)(C)NCCCS(=O)(=O)O

Canonical_SMILES CC(=O)NCCCS(=O)(=O)O

InChI 1/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/f/h6,8H

InChI_3D 1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10,11/E:(8,9,10)/F:2,3,4,5,1,6,7,10,8,9,11/E:(9,10)/CRV:11.6/rA:22nCCCCCNOOOOSHHHHHHHHHHH/rB:s1;;s3;s3;s1s4;d1;;;;s5d8d9s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s10;/rC:;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;1,0,0;.634,4.8301,0;2.366,3.8301,0;2,5.1962,0;1.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;1.75,5.6292,0;

Duplicates DB00659

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00659.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00659.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00659.sdf

Formula	C₅H₁₁NO₄S
MW	181.21
InChIKey	AFCGFAGUEYAMAO-HJYFZBQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.69
logP	0.8721
PSA	91.85
MR	39.6865
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.8938
PM7_Total_Energy_ev	-2307.71529
PM7_Electronic_Energy_ev	-11179.87738
PM7_Dipole_Debye	6.41641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.059
PM7_LUMO_Energy_ev	0.552
PM7_COSMO_Area_square_ang	200.98
PM7_COSMO_Volue_cubic_ang	202.35
PM7_Electron_Affinity_ev	-0.552
PM7_Ionization_Energy_ev	10.059
PM7_Energy_Gap_ev	10.611
PM7_Global_Hardness_ev	5.3055
PM7_Global_Softness_ev	0.18848364904344547
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.326375
PM7_Electrophilicity_ev	2.129465860899067
OPENEYE_Name	3-acetamidopropane-1-sulfonic acid
SMILES	C(=O)(C)NCCCS(=O)(=O)O
Canonical_SMILES	CC(=O)NCCCS(=O)(=O)O
InChI	1/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/f/h6,8H
InChI_3D	1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10,11/E:(8,9,10)/F:2,3,4,5,1,6,7,10,8,9,11/E:(9,10)/CRV:11.6/rA:22nCCCCCNOOOOSHHHHHHHHHHH/rB:s1;;s3;s3;s1s4;d1;;;;s5d8d9s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s10;/rC:;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;1,0,0;.634,4.8301,0;2.366,3.8301,0;2,5.1962,0;1.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;1.75,5.6292,0;
Duplicates	DB00659
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00659.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00659.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00659.sdf