CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11505_p7_t0 (9243)

Formula C₁₇H₁₈N₅O₆S₂

MW 452.48

InChIKey ZJGQFXVQDVCVOK-LALLSSAWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.01

logP 0.9034

PSA 209.98

MR 112.39

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.67716

PM7_Total_Energy_ev -5385.69358

PM7_Electronic_Energy_ev -43754.95286

PM7_Dipole_Debye 20.55698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.172

PM7_LUMO_Energy_ev 0.745

PM7_COSMO_Area_square_ang 414.74

PM7_COSMO_Volue_cubic_ang 490.94

PM7_Electron_Affinity_ev -0.745

PM7_Ionization_Energy_ev 5.172

PM7_Energy_Gap_ev 5.917

PM7_Global_Hardness_ev 2.9585

PM7_Global_Softness_ev 0.33800912624640866

PM7_Chemical_Potential_ev -2.2135

PM7_Electronigativity_ev 2.2135

PM7_Back_Donation_Energy_ev -0.739625

PM7_Electrophilicity_ev 0.8280517576474565

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-[(2~{S})-tetrahydrofuran-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C4CCCO4

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)[C@@H]1CCCO1

InChI 1/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/p-1/fC17H18N5O6S2/h20H,18H2/q-1

InChI_3D 1S/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/b21-10-/t9-,11+,15+/m0/s1

AuxInfo 1/1/N:17,11,12,13,10,1,5,2,14,7,15,4,9,6,16,8,3,21,18,22,19,20,25,23,24,27,28,26,30,29/E:(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNOOOOO-OSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s11;s11;s5s12;s6;s15;;s2d3;w7;s4s6s16;s3;s9s15;d6;d8;d9;s13s14;s8;s17s19;s1s3;s10s16;s1;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s21;s21;s22;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;3.127,-1.0491,0;2.2584,-1.5476,0;2.9191,-.071,0;1.5142,-.8773,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.2429,.1398,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;1.9248,.0395,0;-.0079,-2.0011,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;3.3296,-1.5062,0;3.6027,-.895,0;1.8865,-1.8818,0;2.5516,-1.9526,0;3.4165,-.0198,0;2.9211,.429,0;1.22,-1.2816,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;

Duplicates DB11505_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11505_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11505_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11505_p7_t0.sdf

Formula	C₁₇H₁₈N₅O₆S₂
MW	452.48
InChIKey	ZJGQFXVQDVCVOK-LALLSSAWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.01
logP	0.9034
PSA	209.98
MR	112.39
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.67716
PM7_Total_Energy_ev	-5385.69358
PM7_Electronic_Energy_ev	-43754.95286
PM7_Dipole_Debye	20.55698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.172
PM7_LUMO_Energy_ev	0.745
PM7_COSMO_Area_square_ang	414.74
PM7_COSMO_Volue_cubic_ang	490.94
PM7_Electron_Affinity_ev	-0.745
PM7_Ionization_Energy_ev	5.172
PM7_Energy_Gap_ev	5.917
PM7_Global_Hardness_ev	2.9585
PM7_Global_Softness_ev	0.33800912624640866
PM7_Chemical_Potential_ev	-2.2135
PM7_Electronigativity_ev	2.2135
PM7_Back_Donation_Energy_ev	-0.739625
PM7_Electrophilicity_ev	0.8280517576474565
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-[(2~{S})-tetrahydrofuran-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C4CCCO4
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)[C@@H]1CCCO1
InChI	1/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/p-1/fC17H18N5O6S2/h20H,18H2/q-1
InChI_3D	1S/C17H19N5O6S2/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26)/b21-10-/t9-,11+,15+/m0/s1
AuxInfo	1/1/N:17,11,12,13,10,1,5,2,14,7,15,4,9,6,16,8,3,21,18,22,19,20,25,23,24,27,28,26,30,29/E:(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNOOOOO-OSSHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;;s11;s11;s5s12;s6;s15;;s2d3;w7;s4s6s16;s3;s9s15;d6;d8;d9;s13s14;s8;s17s19;s1s3;s10s16;s1;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s21;s21;s22;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;3.127,-1.0491,0;2.2584,-1.5476,0;2.9191,-.071,0;1.5142,-.8773,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.2429,.1398,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;1.9248,.0395,0;-.0079,-2.0011,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;3.3296,-1.5062,0;3.6027,-.895,0;1.8865,-1.8818,0;2.5516,-1.9526,0;3.4165,-.0198,0;2.9211,.429,0;1.22,-1.2816,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;
Duplicates	DB11505_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11505_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11505_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11505_p7_t0.sdf