CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3545_m1_t1 (1365)

Formula C₁₇H₁₆N₃O₆S₂

MW 422.45

InChIKey KBGXNLBHDJBSEZ-WDYCKEJRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.6268

PSA 176.83

MR 106.151

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.36548

PM7_Total_Energy_ev -4988.40676

PM7_Electronic_Energy_ev -39529.94502

PM7_Dipole_Debye 12.39269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.413

PM7_LUMO_Energy_ev 1.358

PM7_COSMO_Area_square_ang 369.96

PM7_COSMO_Volue_cubic_ang 460.83

PM7_Electron_Affinity_ev -1.358

PM7_Ionization_Energy_ev 5.413

PM7_Energy_Gap_ev 6.771

PM7_Global_Hardness_ev 3.3855

PM7_Global_Softness_ev 0.29537734455767245

PM7_Chemical_Potential_ev -2.0275

PM7_Electronigativity_ev 2.0275

PM7_Back_Donation_Energy_ev -0.846375

PM7_Electrophilicity_ev 0.6071121326244278

OPENEYE_Name (2~{S},3~{R},6~{R},7~{Z})-3-(acetoxymethyl)-8-oxo-7-[2-(4-pyridylsulfanyl)acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1cnccc1SCC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])COC(=O)C

Canonical_SMILES O=C(/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=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/h2-5,10,14,16H,6-8H2,1H3,(H,24,25)/p-1/fC17H16N3O6S2/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/h2-5,10,14,16H,6-8H2,1H3,(H,24,25)/b19-13-/t10-,14+,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:44cCCCCCCCCCCCCCCCCCNNNOOO-OOOSSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;;s6;;;s7;s8;s13;s11;s7;s10;s3d4;s6s8s14;s10w13;d9;d8;s9;d10;d11;s11s16;s12s14;s5s17;s1;s2;s3;s4;s6;s7;s12;s12;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-6.2805,4.5393,0;-4.6046,4.0902,0;-6.0203,5.5102,0;-4.3445,5.0612,0;-5.5713,3.8342,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;3.3507,-.292,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3357,-.1194,0;1.7237,.3021,0;-5.123,2.1612,0;-5.051,5.7761,0;-1.7375,.0003,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-4.6748,.4882,0;3.0077,-1.2314,0;2.7087,.4747,0;-.8713,1.5112,0;-5.8301,2.8683,0;-6.7633,4.4092,0;-4.2516,3.7362,0;-6.3749,5.8628,0;-3.8611,5.1892,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.422,-.6119,0;4.2494,.3731,0;4.8282,-.0331,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;

Duplicates ChEBI3545_m1_t1;ChEBI59217_t1;ChEBI554446_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t1.sdf

Formula	C₁₇H₁₆N₃O₆S₂
MW	422.45
InChIKey	KBGXNLBHDJBSEZ-WDYCKEJRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.6268
PSA	176.83
MR	106.151
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.36548
PM7_Total_Energy_ev	-4988.40676
PM7_Electronic_Energy_ev	-39529.94502
PM7_Dipole_Debye	12.39269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.413
PM7_LUMO_Energy_ev	1.358
PM7_COSMO_Area_square_ang	369.96
PM7_COSMO_Volue_cubic_ang	460.83
PM7_Electron_Affinity_ev	-1.358
PM7_Ionization_Energy_ev	5.413
PM7_Energy_Gap_ev	6.771
PM7_Global_Hardness_ev	3.3855
PM7_Global_Softness_ev	0.29537734455767245
PM7_Chemical_Potential_ev	-2.0275
PM7_Electronigativity_ev	2.0275
PM7_Back_Donation_Energy_ev	-0.846375
PM7_Electrophilicity_ev	0.6071121326244278
OPENEYE_Name	(2~{S},3~{R},6~{R},7~{Z})-3-(acetoxymethyl)-8-oxo-7-[2-(4-pyridylsulfanyl)acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cnccc1SCC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])COC(=O)C
Canonical_SMILES	O=C(/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=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/h2-5,10,14,16H,6-8H2,1H3,(H,24,25)/p-1/fC17H16N3O6S2/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/h2-5,10,14,16H,6-8H2,1H3,(H,24,25)/b19-13-/t10-,14+,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:44cCCCCCCCCCCCCCCCCCNNNOOO-OOOSSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;;s6;;;s7;s8;s13;s11;s7;s10;s3d4;s6s8s14;s10w13;d9;d8;s9;d10;d11;s11s16;s12s14;s5s17;s1;s2;s3;s4;s6;s7;s12;s12;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-6.2805,4.5393,0;-4.6046,4.0902,0;-6.0203,5.5102,0;-4.3445,5.0612,0;-5.5713,3.8342,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;3.3507,-.292,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3357,-.1194,0;1.7237,.3021,0;-5.123,2.1612,0;-5.051,5.7761,0;-1.7375,.0003,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-1.1742,-2.2052,0;-4.6748,.4882,0;3.0077,-1.2314,0;2.7087,.4747,0;-.8713,1.5112,0;-5.8301,2.8683,0;-6.7633,4.4092,0;-4.2516,3.7362,0;-6.3749,5.8628,0;-3.8611,5.1892,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.422,-.6119,0;4.2494,.3731,0;4.8282,-.0331,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;
Duplicates	ChEBI3545_m1_t1;ChEBI59217_t1;ChEBI554446_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3545_m1_t1.sdf