CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3545_m1_t0 (1364)

Formula C₁₇H₁₆N₃O₆S₂

MW 422.45

InChIKey UQLLWWBDSUHNEB-YENYWNHBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 0.8042

PSA 176.5

MR 104.793

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.36174

PM7_Total_Energy_ev -4989.01147

PM7_Electronic_Energy_ev -37028.51295

PM7_Dipole_Debye 18.09053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.477

PM7_LUMO_Energy_ev 0.561

PM7_COSMO_Area_square_ang 405.49

PM7_COSMO_Volue_cubic_ang 463.14

PM7_Electron_Affinity_ev -0.561

PM7_Ionization_Energy_ev 5.477

PM7_Energy_Gap_ev 6.038

PM7_Global_Hardness_ev 3.019

PM7_Global_Softness_ev 0.33123550844650546

PM7_Chemical_Potential_ev -2.458

PM7_Electronigativity_ev 2.458

PM7_Back_Donation_Energy_ev -0.75475

PM7_Electrophilicity_ev 1.0006233852268964

OPENEYE_Name (6~{R},7~{R})-3-(acetoxymethyl)-8-oxo-7-[[2-(4-pyridylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1cnccc1SCC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])COC(=O)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CSc1ccncc1

InChI 1/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/fC17H16N3O6S2/h19H/q-1

InChI_3D 1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,16,12,17,11,7,5,10,13,6,8,14,9,18,20,19,25,24,22,21,23,26,28,27/E:(2,3)(4,5)(24,25)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNO-OOOOOSSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;;s6;;;s7;s8;s13;s11;s7;s10;s3d4;s6s8s14;s10s13;s9;d8;d9;d10;d11;s11s16;s12s14;s5s17;s1;s2;s3;s4;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s20;/rC:-7.7429,1.0087,0;-6.2404,.1412,0;-8.2455,.1382,0;-6.743,-.7293,0;-6.7429,1.0058,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;.8653,-.5013,0;-5.2429,1.8718,0;-7.7481,-.7353,0;-1.7375,.0003,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;.8622,-2.5013,0;1.7305,-1.0026,0;-.8713,1.5112,0;-6.2429,1.8718,0;-7.9923,1.4421,0;-5.7404,.1419,0;-8.7455,.1396,0;-6.4917,-1.1616,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-3.9929,.5728,0;

Duplicates ChEBI3545_m1_t0;ChEBI59217_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t0.sdf

Formula	C₁₇H₁₆N₃O₆S₂
MW	422.45
InChIKey	UQLLWWBDSUHNEB-YENYWNHBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	0.8042
PSA	176.5
MR	104.793
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.36174
PM7_Total_Energy_ev	-4989.01147
PM7_Electronic_Energy_ev	-37028.51295
PM7_Dipole_Debye	18.09053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.477
PM7_LUMO_Energy_ev	0.561
PM7_COSMO_Area_square_ang	405.49
PM7_COSMO_Volue_cubic_ang	463.14
PM7_Electron_Affinity_ev	-0.561
PM7_Ionization_Energy_ev	5.477
PM7_Energy_Gap_ev	6.038
PM7_Global_Hardness_ev	3.019
PM7_Global_Softness_ev	0.33123550844650546
PM7_Chemical_Potential_ev	-2.458
PM7_Electronigativity_ev	2.458
PM7_Back_Donation_Energy_ev	-0.75475
PM7_Electrophilicity_ev	1.0006233852268964
OPENEYE_Name	(6~{R},7~{R})-3-(acetoxymethyl)-8-oxo-7-[[2-(4-pyridylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cnccc1SCC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])COC(=O)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CSc1ccncc1
InChI	1/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/fC17H16N3O6S2/h19H/q-1
InChI_3D	1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,16,12,17,11,7,5,10,13,6,8,14,9,18,20,19,25,24,22,21,23,26,28,27/E:(2,3)(4,5)(24,25)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNO-OOOOOSSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;;s6;;;s7;s8;s13;s11;s7;s10;s3d4;s6s8s14;s10s13;s9;d8;d9;d10;d11;s11s16;s12s14;s5s17;s1;s2;s3;s4;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s20;/rC:-7.7429,1.0087,0;-6.2404,.1412,0;-8.2455,.1382,0;-6.743,-.7293,0;-6.7429,1.0058,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;.8653,-.5013,0;-5.2429,1.8718,0;-7.7481,-.7353,0;-1.7375,.0003,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;.8622,-2.5013,0;1.7305,-1.0026,0;-.8713,1.5112,0;-6.2429,1.8718,0;-7.9923,1.4421,0;-5.7404,.1419,0;-8.7455,.1396,0;-6.4917,-1.1616,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-3.9929,.5728,0;
Duplicates	ChEBI3545_m1_t0;ChEBI59217_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t0.sdf