CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01635_p7 (1876)

Formula C₆H₁₁NO₂S

MW 161.22

InChIKey OCQICQZUUHJWGZ-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 1.0551

PSA 79.21

MR 45.9222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.13492

PM7_Total_Energy_ev -1838.67349

PM7_Electronic_Energy_ev -9493.62616

PM7_Dipole_Debye 10.38227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 177.4

PM7_COSMO_Volue_cubic_ang 188.99

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 3.4949164417177916

OPENEYE_Name (4~{R})-2,2-dimethylthiazolidin-3-ium-4-carboxylate

SMILES C(=O)(C1CSC([NH2+]1)(C)C)[O-]

Canonical_SMILES OC(=O)[C@@H]1CSC([NH2+]1)(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/h7H

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

AuxInfo 1/1/N:5,6,2,3,1,4,7,8,9,10/E:(1,2)(8,9)/F:m/E:m/rA:21cCCCCCCN+OO-SHHHHHHHHHHH/rB:;s1s2;;s4;s4;s3s4;d1;s1;s2s4;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:.1814,-1.7406,0;-.3065,.9519,0;;1.3131,.9519,0;1.814,1.8174,0;2.9106,.2375,0;1.0014,0,0;-.6282,-2.3276,0;1.0946,-2.1481,0;.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;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates DB01635_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p7.sdf

Formula	C₆H₁₁NO₂S
MW	161.22
InChIKey	OCQICQZUUHJWGZ-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	1.0551
PSA	79.21
MR	45.9222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.13492
PM7_Total_Energy_ev	-1838.67349
PM7_Electronic_Energy_ev	-9493.62616
PM7_Dipole_Debye	10.38227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	177.4
PM7_COSMO_Volue_cubic_ang	188.99
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	3.4949164417177916
OPENEYE_Name	(4~{R})-2,2-dimethylthiazolidin-3-ium-4-carboxylate
SMILES	C(=O)(C1CSC([NH2+]1)(C)C)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CSC([NH2+]1)(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/h7H
InChI_3D	1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/p+1/t4-/m0/s1
AuxInfo	1/1/N:5,6,2,3,1,4,7,8,9,10/E:(1,2)(8,9)/F:m/E:m/rA:21cCCCCCCN+OO-SHHHHHHHHHHH/rB:;s1s2;;s4;s4;s3s4;d1;s1;s2s4;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:.1814,-1.7406,0;-.3065,.9519,0;;1.3131,.9519,0;1.814,1.8174,0;2.9106,.2375,0;1.0014,0,0;-.6282,-2.3276,0;1.0946,-2.1481,0;.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;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	DB01635_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01635_p7.sdf