CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14080_m1 (11802)

Formula C₅H₈NO₃S

MW 162.18

InChIKey PWKSKIMOESPYIA-INRSXHKXNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP -0.1036

PSA 105.2

MR 38.8515

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.21732

PM7_Total_Energy_ev -1974.09157

PM7_Electronic_Energy_ev -9081.00145

PM7_Dipole_Debye 6.99277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.31

PM7_LUMO_Energy_ev 2.905

PM7_COSMO_Area_square_ang 181.95

PM7_COSMO_Volue_cubic_ang 186.94

PM7_Electron_Affinity_ev -2.905

PM7_Ionization_Energy_ev 5.31

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -1.2025

PM7_Electronigativity_ev 1.2025

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 0.1760202373706634

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

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)/p-1/fC5H8NO3S/h6H/q-1

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:3,4,1,5,2,6,8,7,9,10/E:(8,9)/F:m/E:m/rA:18cCCCCCNO-OOSHHHHHHHH/rB:;s1;;s2s4;s1s5;s2;d1;d2;s4;s3;s3;s3;s4;s4;s5;s6;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;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;.75,3.8971,0;

Duplicates DB14080_m1;DB14080_m2;DB14479_m1;DB14479_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14080_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14080_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14080_m1.sdf

Formula	C₅H₈NO₃S
MW	162.18
InChIKey	PWKSKIMOESPYIA-INRSXHKXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	-0.1036
PSA	105.2
MR	38.8515
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.21732
PM7_Total_Energy_ev	-1974.09157
PM7_Electronic_Energy_ev	-9081.00145
PM7_Dipole_Debye	6.99277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.31
PM7_LUMO_Energy_ev	2.905
PM7_COSMO_Area_square_ang	181.95
PM7_COSMO_Volue_cubic_ang	186.94
PM7_Electron_Affinity_ev	-2.905
PM7_Ionization_Energy_ev	5.31
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-1.2025
PM7_Electronigativity_ev	1.2025
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	0.1760202373706634
OPENEYE_Name	(2~{R})-2-acetamido-3-sulfanyl-propanoate
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)/p-1/fC5H8NO3S/h6H/q-1
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:3,4,1,5,2,6,8,7,9,10/E:(8,9)/F:m/E:m/rA:18cCCCCCNO-OOSHHHHHHHH/rB:;s1;;s2s4;s1s5;s2;d1;d2;s4;s3;s3;s3;s4;s4;s5;s6;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;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;.75,3.8971,0;
Duplicates	DB14080_m1;DB14080_m2;DB14479_m1;DB14479_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14080_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14080_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14080_m1.sdf