CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03858_p0 (4150)

Formula C₆H₁₁NO₃S

MW 177.22

InChIKey BYMSHHJFWDLNBG-BGGKNDAXNA-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 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.74

logP 0.4208

PSA 105.69

MR 43.2262

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.72358

PM7_Total_Energy_ev -2134.73825

PM7_Electronic_Energy_ev -10277.65074

PM7_Dipole_Debye 2.44147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 205.26

PM7_COSMO_Volue_cubic_ang 209.32

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.793585903472631

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

SMILES C(=O)(C)CSCC(C(=O)O)N

Canonical_SMILES CC(=O)CSC[C@@H](C(=O)O)N

InChI 1/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:3,4,5,1,6,2,7,8,10,9,11/rA:22cCCCCCCNOOOSHHHHHHHHHHH/rB:;s1;s1;;s2s5;s6;d1;d2;s2;s4s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.866,2.9641,0;1,0,0;-3.5,4.3301,0;-2,5.1962,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-3.299,3.2141,0;-2.866,2.4641,0;-2.25,5.6292,0;

Duplicates DB03858_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p0.sdf

Formula	C₆H₁₁NO₃S
MW	177.22
InChIKey	BYMSHHJFWDLNBG-BGGKNDAXNA-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	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.74
logP	0.4208
PSA	105.69
MR	43.2262
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.72358
PM7_Total_Energy_ev	-2134.73825
PM7_Electronic_Energy_ev	-10277.65074
PM7_Dipole_Debye	2.44147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	205.26
PM7_COSMO_Volue_cubic_ang	209.32
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.793585903472631
OPENEYE_Name	(2~{R})-3-acetonylsulfanyl-2-amino-propanoic acid
SMILES	C(=O)(C)CSCC(C(=O)O)N
Canonical_SMILES	CC(=O)CSC[C@@H](C(=O)O)N
InChI	1/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:3,4,5,1,6,2,7,8,10,9,11/rA:22cCCCCCCNOOOSHHHHHHHHHHH/rB:;s1;s1;;s2s5;s6;d1;d2;s2;s4s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-2,3.4641,0;-2.866,2.9641,0;1,0,0;-3.5,4.3301,0;-2,5.1962,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-3.299,3.2141,0;-2.866,2.4641,0;-2.25,5.6292,0;
Duplicates	DB03858_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03858_p0.sdf