CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09324 (8953)

Formula C₈H₁₁NO₅S

MW 233.24

InChIKey FKENQMMABCRJMK-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP 0.2237

PSA 100.13

MR 54.1268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.27005

PM7_Total_Energy_ev -2969.69707

PM7_Electronic_Energy_ev -17823.53416

PM7_Dipole_Debye 3.01126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 214.88

PM7_COSMO_Volue_cubic_ang 245.49

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 10.193

PM7_Global_Hardness_ev 5.0965

PM7_Global_Softness_ev 0.19621308741293045

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -1.274125

PM7_Electrophilicity_ev 2.5995051751201803

OPENEYE_Name (2~{S},5~{R})-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES C1(=O)CC2N1C(C(S2(=O)=O)(C)C)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C

InChI 1/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1

AuxInfo 1/1/N:7,8,3,1,5,4,2,6,9,10,11,14,12,13,15/E:(1,2)(11,12)(13,14)/F:7,8,3,1,5,4,2,6,9,10,14,11,12,13,15/E:(1,2)(13,14)/CRV:15.6/rA:26cCCCCCCCCNOOOOOSHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s6;s1s4s5;d1;d2;;;s2;s5s6d12d13;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s14;/rC:0,-1.0001,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;1,-1.0001,0;-.7071,-1.7072,0;2.1318,-3.0319,0;1.5448,1.2225,0;2.8175,.8088,0;.5497,-2.3271,0;1.9514,.3089,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.3462,-2.7839,0;

Duplicates DB09324

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09324.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09324.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09324.sdf

Formula	C₈H₁₁NO₅S
MW	233.24
InChIKey	FKENQMMABCRJMK-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	0.2237
PSA	100.13
MR	54.1268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.27005
PM7_Total_Energy_ev	-2969.69707
PM7_Electronic_Energy_ev	-17823.53416
PM7_Dipole_Debye	3.01126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	214.88
PM7_COSMO_Volue_cubic_ang	245.49
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	10.193
PM7_Global_Hardness_ev	5.0965
PM7_Global_Softness_ev	0.19621308741293045
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-1.274125
PM7_Electrophilicity_ev	2.5995051751201803
OPENEYE_Name	(2~{S},5~{R})-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	C1(=O)CC2N1C(C(S2(=O)=O)(C)C)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChI	1/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
AuxInfo	1/1/N:7,8,3,1,5,4,2,6,9,10,11,14,12,13,15/E:(1,2)(11,12)(13,14)/F:7,8,3,1,5,4,2,6,9,10,14,11,12,13,15/E:(1,2)(13,14)/CRV:15.6/rA:26cCCCCCCCCNOOOOOSHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s6;s1s4s5;d1;d2;;;s2;s5s6d12d13;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s14;/rC:0,-1.0001,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;1,-1.0001,0;-.7071,-1.7072,0;2.1318,-3.0319,0;1.5448,1.2225,0;2.8175,.8088,0;.5497,-2.3271,0;1.9514,.3089,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.3462,-2.7839,0;
Duplicates	DB09324
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09324.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09324.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09324.sdf