CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193299 (2535787)

Formula C₁₈H₁₉N₃O₇S

MW 421.42

InChIKey GKFRRGMKJKEEHQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP 0.77048

PSA 151.25

MR 101.632

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.46458

PM7_Total_Energy_ev -5267.0463

PM7_Electronic_Energy_ev -41639.69767

PM7_Dipole_Debye 1.51297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 401.19

PM7_COSMO_Volue_cubic_ang 468.12

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.8424632352941175

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

SMILES C(#N)COC(=O)C1C(S(=O)(=O)C2N1C(=O)C2NC(=O)COc3ccccc3)(C)C

Canonical_SMILES N#CCOC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2S(=O)(=O)C1(C)C)NC(=O)COc1ccccc1

InChI 1/C18H19N3O7S/c1-18(2)14(17(24)27-9-8-19)21-15(23)13(16(21)29(18,25)26)20-12(22)10-28-11-6-4-3-5-7-11/h3-7,13-14,16H,9-10H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H19N3O7S/c1-18(2)14(17(24)27-9-8-19)21-15(23)13(16(21)29(18,25)26)20-12(22)10-28-11-6-4-3-5-7-11/h3-7,13-14,16H,9-10H2,1-2H3,(H,20,22)/t13-,14+,16-/m1/s1

AuxInfo 1/1/N:15,16,2,3,4,5,6,1,17,18,7,10,11,12,8,13,9,14,19,21,20,24,22,23,25,26,28,27,29/E:(1,2)(4,5)(6,7)(25,26)/F:m/E:m/CRV:29.6/rA:48cCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;s8;s9;s11;s12;s14;s14;s1;s10;t1;s8s12s13;s10s11;d8;d9;d10;;;s7s18;s9s17;s13s14d25d26;s2;s3;s4;s5;s6;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:-.2641,-4.1541,0;-5.0052,-1.7411,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-3.5026,-.8734,0;-5.0051,-.0059,0;-4,0,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;-.671,-5.0675,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;1.5448,1.2225,0;2.8175,.8088,0;-3.5,.866,0;.5497,-2.3271,0;1.9514,.3089,0;-5.2552,-2.1741,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-3.0026,-.8749,0;-5.2564,.4263,0;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;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;

Duplicates CHEMBL5193299

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193299.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193299.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193299.sdf

Formula	C₁₈H₁₉N₃O₇S
MW	421.42
InChIKey	GKFRRGMKJKEEHQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	0.77048
PSA	151.25
MR	101.632
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.46458
PM7_Total_Energy_ev	-5267.0463
PM7_Electronic_Energy_ev	-41639.69767
PM7_Dipole_Debye	1.51297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	401.19
PM7_COSMO_Volue_cubic_ang	468.12
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.8424632352941175
OPENEYE_Name	cyanomethyl (2~{S},5~{R},6~{R})-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	C(#N)COC(=O)C1C(S(=O)(=O)C2N1C(=O)C2NC(=O)COc3ccccc3)(C)C
Canonical_SMILES	N#CCOC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2S(=O)(=O)C1(C)C)NC(=O)COc1ccccc1
InChI	1/C18H19N3O7S/c1-18(2)14(17(24)27-9-8-19)21-15(23)13(16(21)29(18,25)26)20-12(22)10-28-11-6-4-3-5-7-11/h3-7,13-14,16H,9-10H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H19N3O7S/c1-18(2)14(17(24)27-9-8-19)21-15(23)13(16(21)29(18,25)26)20-12(22)10-28-11-6-4-3-5-7-11/h3-7,13-14,16H,9-10H2,1-2H3,(H,20,22)/t13-,14+,16-/m1/s1
AuxInfo	1/1/N:15,16,2,3,4,5,6,1,17,18,7,10,11,12,8,13,9,14,19,21,20,24,22,23,25,26,28,27,29/E:(1,2)(4,5)(6,7)(25,26)/F:m/E:m/CRV:29.6/rA:48cCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;s8;s9;s11;s12;s14;s14;s1;s10;t1;s8s12s13;s10s11;d8;d9;d10;;;s7s18;s9s17;s13s14d25d26;s2;s3;s4;s5;s6;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:-.2641,-4.1541,0;-5.0052,-1.7411,0;-4.0052,-1.744,0;-5.5077,-.8765,0;-3.5026,-.8734,0;-5.0051,-.0059,0;-4,0,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;-.671,-5.0675,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;1.5448,1.2225,0;2.8175,.8088,0;-3.5,.866,0;.5497,-2.3271,0;1.9514,.3089,0;-5.2552,-2.1741,0;-3.7558,-2.1773,0;-6.0077,-.8772,0;-3.0026,-.8749,0;-5.2564,.4263,0;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;.5995,-3.4441,0;-.314,-3.0372,0;-2.5,1.366,0;-2.5,.366,0;-1.25,-.433,0;
Duplicates	CHEMBL5193299
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193299.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193299.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193299.sdf