CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01635_p0 (1875)

Formula C₆H₁₁NO₂S

MW 161.22

InChIKey OCQICQZUUHJWGZ-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.04

logP 0.8409

PSA 74.63

MR 44.9595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.46568

PM7_Total_Energy_ev -1839.61008

PM7_Electronic_Energy_ev -9308.21156

PM7_Dipole_Debye 1.91099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 183.08

PM7_COSMO_Volue_cubic_ang 191.04

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.4783972813238773

OPENEYE_Name (4~{R})-2,2-dimethylthiazolidine-4-carboxylic acid

SMILES C(=O)(C1CSC(N1)(C)C)O

Canonical_SMILES OC(=O)[C@@H]1CSC(N1)(C)C

InChI 1/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:5,6,2,3,1,4,7,8,9,10/E:(1,2)(8,9)/F:5,6,2,3,1,4,7,9,8,10/E:(1,2)/rA:21cCCCCCCNOOSHHHHHHHHHHH/rB:;s1s2;;s4;s4;s3s4;d1;s1;s2s4;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s9;/rC:.1036,-.9946,0;-.3065,.9519,0;;1.3131,.9519,0;1.814,1.8174,0;2.9106,.2375,0;1.0014,0,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.3812,2.0679,0;2.0644,2.2502,0;2.2467,1.567,0;3.1148,.6939,0;2.7065,-.219,0;3.3671,.0334,0;1.2948,-.4048,0;1.0687,-1.8995,0;

Duplicates DB01635_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p0.sdf

Formula	C₆H₁₁NO₂S
MW	161.22
InChIKey	OCQICQZUUHJWGZ-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.04
logP	0.8409
PSA	74.63
MR	44.9595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.46568
PM7_Total_Energy_ev	-1839.61008
PM7_Electronic_Energy_ev	-9308.21156
PM7_Dipole_Debye	1.91099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	183.08
PM7_COSMO_Volue_cubic_ang	191.04
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.4783972813238773
OPENEYE_Name	(4~{R})-2,2-dimethylthiazolidine-4-carboxylic acid
SMILES	C(=O)(C1CSC(N1)(C)C)O
Canonical_SMILES	OC(=O)[C@@H]1CSC(N1)(C)C
InChI	1/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:5,6,2,3,1,4,7,8,9,10/E:(1,2)(8,9)/F:5,6,2,3,1,4,7,9,8,10/E:(1,2)/rA:21cCCCCCCNOOSHHHHHHHHHHH/rB:;s1s2;;s4;s4;s3s4;d1;s1;s2s4;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s9;/rC:.1036,-.9946,0;-.3065,.9519,0;;1.3131,.9519,0;1.814,1.8174,0;2.9106,.2375,0;1.0014,0,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.3812,2.0679,0;2.0644,2.2502,0;2.2467,1.567,0;3.1148,.6939,0;2.7065,-.219,0;3.3671,.0334,0;1.2948,-.4048,0;1.0687,-1.8995,0;
Duplicates	DB01635_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p0.sdf