CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06151 (5672)

Formula C₅H₉NO₃S

MW 163.19

InChIKey PWKSKIMOESPYIA-HJYFZBQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP -0.1036

PSA 105.2

MR 38.8515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.72635

PM7_Total_Energy_ev -1985.40239

PM7_Electronic_Energy_ev -9319.95555

PM7_Dipole_Debye 2.24723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 184.64

PM7_COSMO_Volue_cubic_ang 187.79

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.7700575073313782

OPENEYE_Name (2~{R})-2-acetamido-3-sulfanyl-propanoic acid

SMILES C(=O)(C)NC(C(=O)O)CS

Canonical_SMILES SC[C@@H](C(=O)O)NC(=O)C

InChI 1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9,10/E:(8,9)/F:3,4,1,5,2,6,7,9,8,10/rA:19cCCCCCNOOOSHHHHHHHHH/rB:;s1;;s2s4;s1s5;d1;d2;s2;s4;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;.75,3.8971,0;

Duplicates DB06151

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06151.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06151.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06151.sdf

Formula	C₅H₉NO₃S
MW	163.19
InChIKey	PWKSKIMOESPYIA-HJYFZBQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	-0.1036
PSA	105.2
MR	38.8515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.72635
PM7_Total_Energy_ev	-1985.40239
PM7_Electronic_Energy_ev	-9319.95555
PM7_Dipole_Debye	2.24723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	184.64
PM7_COSMO_Volue_cubic_ang	187.79
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.7700575073313782
OPENEYE_Name	(2~{R})-2-acetamido-3-sulfanyl-propanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CS
Canonical_SMILES	SC[C@@H](C(=O)O)NC(=O)C
InChI	1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9,10/E:(8,9)/F:3,4,1,5,2,6,7,9,8,10/rA:19cCCCCCNOOOSHHHHHHHHH/rB:;s1;;s2s4;s1s5;d1;d2;s2;s4;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;.75,3.8971,0;
Duplicates	DB06151
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06151.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06151.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06151.sdf