CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00151_p0 (63)

Formula C₃H₇NO₂S

MW 121.15

InChIKey XUJNEKJLAYXESH-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.38

logP 0.0284

PSA 102.12

MR 28.9432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.02253

PM7_Total_Energy_ev -1416.84902

PM7_Electronic_Energy_ev -5618.69121

PM7_Dipole_Debye 2.76106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 143.64

PM7_COSMO_Volue_cubic_ang 139.6

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.92181903864279

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

SMILES C(=O)(C(CS)N)O

Canonical_SMILES N[C@H](C(=O)O)CS

InChI 1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H

InChI_3D 1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(5,6)/F:2,3,1,4,6,5,7/rA:14cCCCNOOSHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s6;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.6651,-1.616,0;

Duplicates DB00151_p0;DB03201_p0;DB11197_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00151_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00151_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00151_p0.sdf

Formula	C₃H₇NO₂S
MW	121.15
InChIKey	XUJNEKJLAYXESH-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.38
logP	0.0284
PSA	102.12
MR	28.9432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.02253
PM7_Total_Energy_ev	-1416.84902
PM7_Electronic_Energy_ev	-5618.69121
PM7_Dipole_Debye	2.76106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	143.64
PM7_COSMO_Volue_cubic_ang	139.6
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.92181903864279
OPENEYE_Name	(2~{R})-2-amino-3-sulfanyl-propanoic acid
SMILES	C(=O)(C(CS)N)O
Canonical_SMILES	N[C@H](C(=O)O)CS
InChI	1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H
InChI_3D	1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(5,6)/F:2,3,1,4,6,5,7/rA:14cCCCNOOSHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s6;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;1.6651,-1.616,0;
Duplicates	DB00151_p0;DB03201_p0;DB11197_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00151_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00151_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00151_p0.sdf