CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06823_s0 (6134)

Formula C₅H₉NO₃S

MW 163.19

InChIKey YTGJWQPHMWSCST-ZDKSUBDRNA-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 -0.88

logP -0.1036

PSA 105.2

MR 38.8515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.77964

PM7_Total_Energy_ev -1985.3427

PM7_Electronic_Energy_ev -9180.43084

PM7_Dipole_Debye 3.16946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 185.81

PM7_COSMO_Volue_cubic_ang 189.69

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 3.047789676018312

OPENEYE_Name 2-[[(2~{S})-2-sulfanylpropanoyl]amino]acetic acid

SMILES C(=O)(C(C)S)NCC(=O)O

Canonical_SMILES C[C@@H](C(=O)NCC(=O)O)S

InChI 1/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/f/h6-7H

InChI_3D 1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,2,1,6,8,9,7,10/E:(7,8)/F:3,4,5,2,1,6,9,8,7,10/rA:19cCCCCCNOOOSHHHHHHHHH/rB:;;s2;s1s3;s1s4;d1;d2;s2;s5;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;.5,2.5981,0;.366,-1.366,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-1.366,-.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;-1,.866,0;.25,3.8971,0;-1.799,-.616,0;

Duplicates DB06823_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06823_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06823_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06823_s0.sdf

Formula	C₅H₉NO₃S
MW	163.19
InChIKey	YTGJWQPHMWSCST-ZDKSUBDRNA-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	-0.88
logP	-0.1036
PSA	105.2
MR	38.8515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.77964
PM7_Total_Energy_ev	-1985.3427
PM7_Electronic_Energy_ev	-9180.43084
PM7_Dipole_Debye	3.16946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	185.81
PM7_COSMO_Volue_cubic_ang	189.69
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	3.047789676018312
OPENEYE_Name	2-[[(2~{S})-2-sulfanylpropanoyl]amino]acetic acid
SMILES	C(=O)(C(C)S)NCC(=O)O
Canonical_SMILES	C[C@@H](C(=O)NCC(=O)O)S
InChI	1/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/f/h6-7H
InChI_3D	1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,2,1,6,8,9,7,10/E:(7,8)/F:3,4,5,2,1,6,9,8,7,10/rA:19cCCCCCNOOOSHHHHHHHHH/rB:;;s2;s1s3;s1s4;d1;d2;s2;s5;s3;s3;s3;s4;s4;s5;s6;s9;s10;/rC:;.5,2.5981,0;.366,-1.366,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-1.366,-.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;-1,.866,0;.25,3.8971,0;-1.799,-.616,0;
Duplicates	DB06823_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06823_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06823_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06823_s0.sdf