CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15761 (12600)

Formula C₁₄H₂₁NO₇S

MW 347.38

InChIKey OHPVYKXTRACOSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.2291

PSA 115.43

MR 83.507

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.51309

PM7_Total_Energy_ev -4432.74553

PM7_Electronic_Energy_ev -34147.40306

PM7_Dipole_Debye 4.08663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev 0.068

PM7_COSMO_Area_square_ang 322.24

PM7_COSMO_Volue_cubic_ang 398

PM7_Electron_Affinity_ev -0.068

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 10.123

PM7_Global_Hardness_ev 5.0615

PM7_Global_Softness_ev 0.19756989034871086

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.265375

PM7_Electrophilicity_ev 2.463206781586486

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

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

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

InChI 1/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3

InChI_3D 1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1

AuxInfo 1/0/N:10,11,12,8,9,4,13,1,6,5,2,3,14,7,15,16,17,18,19,20,21,22,23/E:(1,2,3)(4,5)(19,20)/CRV:23.6/rA:44cCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s7;;;;;s3s10s11s12;s1s5s6;d1;d2;d3;;;s2s13;s3s13;s6s7d19d20;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:0,-1.0001,0;1.5442,-2.2228,0;-1.2587,-4.2584,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.579,-4.765,0;-.7521,-5.5788,0;-2.0725,-6.0854,0;.1428,-3.2406,0;-1.6656,-5.1719,0;1,-1.0001,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1.8463,-3.4493,0;1.5448,1.2225,0;2.8175,.8088,0;.5497,-2.3271,0;-.2641,-4.1541,0;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;-2.3756,-4.3083,0;-2.7825,-5.2217,0;-3.0358,-4.5616,0;-.9555,-6.0355,0;-.5486,-5.1221,0;-.2954,-5.7822,0;-1.6157,-6.2888,0;-2.5292,-5.8819,0;-2.2759,-6.5421,0;.5995,-3.4441,0;-.314,-3.0372,0;

Duplicates DB15761

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15761.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15761.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15761.sdf

Formula	C₁₄H₂₁NO₇S
MW	347.38
InChIKey	OHPVYKXTRACOSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.2291
PSA	115.43
MR	83.507
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.51309
PM7_Total_Energy_ev	-4432.74553
PM7_Electronic_Energy_ev	-34147.40306
PM7_Dipole_Debye	4.08663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	0.068
PM7_COSMO_Area_square_ang	322.24
PM7_COSMO_Volue_cubic_ang	398
PM7_Electron_Affinity_ev	-0.068
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	10.123
PM7_Global_Hardness_ev	5.0615
PM7_Global_Softness_ev	0.19756989034871086
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.265375
PM7_Electrophilicity_ev	2.463206781586486
OPENEYE_Name	2,2-dimethylpropanoyloxymethyl (2~{S},5~{R})-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	C1(=O)CC2N1C(C(S2(=O)=O)(C)C)C(=O)OCOC(=O)C(C)(C)C
Canonical_SMILES	O=C([C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)OCOC(=O)C(C)(C)C
InChI	1/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3
InChI_3D	1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
AuxInfo	1/0/N:10,11,12,8,9,4,13,1,6,5,2,3,14,7,15,16,17,18,19,20,21,22,23/E:(1,2,3)(4,5)(19,20)/CRV:23.6/rA:44cCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s7;;;;;s3s10s11s12;s1s5s6;d1;d2;d3;;;s2s13;s3s13;s6s7d19d20;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:0,-1.0001,0;1.5442,-2.2228,0;-1.2587,-4.2584,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.579,-4.765,0;-.7521,-5.5788,0;-2.0725,-6.0854,0;.1428,-3.2406,0;-1.6656,-5.1719,0;1,-1.0001,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1.8463,-3.4493,0;1.5448,1.2225,0;2.8175,.8088,0;.5497,-2.3271,0;-.2641,-4.1541,0;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;-2.3756,-4.3083,0;-2.7825,-5.2217,0;-3.0358,-4.5616,0;-.9555,-6.0355,0;-.5486,-5.1221,0;-.2954,-5.7822,0;-1.6157,-6.2888,0;-2.5292,-5.8819,0;-2.2759,-6.5421,0;.5995,-3.4441,0;-.314,-3.0372,0;
Duplicates	DB15761
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15761.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15761.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15761.sdf