CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3481_m1_t1 (1295)

Formula C₁₉H₁₇N₆O₆S₂

MW 489.5

InChIKey XESKIOKBEOJXQK-GIFGNDKWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.63

logP 0.7424

PSA 207.54

MR 121.062

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.34328

PM7_Total_Energy_ev -5803.60891

PM7_Electronic_Energy_ev -51168.27636

PM7_Dipole_Debye 15.88739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.838

PM7_LUMO_Energy_ev 1.116

PM7_COSMO_Area_square_ang 396.33

PM7_COSMO_Volue_cubic_ang 533.35

PM7_Electron_Affinity_ev -1.116

PM7_Ionization_Energy_ev 5.838

PM7_Energy_Gap_ev 6.954

PM7_Global_Hardness_ev 3.477

PM7_Global_Softness_ev 0.2876042565429968

PM7_Chemical_Potential_ev -2.361

PM7_Electronigativity_ev 2.361

PM7_Back_Donation_Energy_ev -0.86925

PM7_Electrophilicity_ev 0.8015992234685073

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{R})-2-formyloxy-2-phenyl-acetyl]imino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1ccc(cc1)C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nnnn4C)OC=O

Canonical_SMILES O=CO[C@@H](C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1nnnn1C)c1ccccc1

InChI 1/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,11,13-14,17H,7-8H2,1H3,(H,29,30)/p-1/fC19H17N6O6S2/q-1

InChI_3D 1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,11,13-14,17H,7-8H2,1H3,(H,29,30)/b20-12-/t11-,13-,14+,17+/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,14,18,11,6,9,15,8,19,13,10,16,12,7,25,20,21,22,23,24,28,30,27,26,29,31,32,33/E:(3,4)(5,6)(29,30)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-OOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8;;s9;s10;s15;;s9;s6s13;d7;s20;d21;s7s17s22;s8s10s16;s13w15;d12;d10;d11;s12;d13;s11s19;s14s16;s7s18;s1;s2;s3;s4;s5;s8;s9;s11;s14;s14;s16;s17;s17;s17;s18;s18;s19;/rC:-7.2517,4.2899,0;-6.2865,4.5515,0;-7.5133,3.3247,0;-5.5757,3.8407,0;-6.8026,2.6139,0;-5.8301,2.8683,0;3.309,2.1185,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.45,2.6095,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.0585,1.773,0;1.7237,.3021,0;-5.123,2.1612,0;2.7481,2.9464,0;3.3651,3.7353,0;4.307,3.3943,0;4.2718,2.3903,0;-1.7375,.0003,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-2.7429,3.3166,0;-1.1742,-2.2052,0;-4.6748,.4882,0;-4.4159,2.8683,0;-.8713,1.5112,0;2.7087,.4747,0;-7.6053,4.6434,0;-6.1578,5.0346,0;-7.9965,3.196,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;-3.3206,2.1265,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.7498,1.3796,0;5.3672,2.1663,0;5.4518,1.4643,0;1.81,-.1904,0;1.6374,.7946,0;-5.4766,1.8076,0;

Duplicates ChEBI3481_m1_t1;ChEBI53654_t1;ChEBI73088_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t1.sdf

Formula	C₁₉H₁₇N₆O₆S₂
MW	489.5
InChIKey	XESKIOKBEOJXQK-GIFGNDKWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.63
logP	0.7424
PSA	207.54
MR	121.062
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.34328
PM7_Total_Energy_ev	-5803.60891
PM7_Electronic_Energy_ev	-51168.27636
PM7_Dipole_Debye	15.88739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.838
PM7_LUMO_Energy_ev	1.116
PM7_COSMO_Area_square_ang	396.33
PM7_COSMO_Volue_cubic_ang	533.35
PM7_Electron_Affinity_ev	-1.116
PM7_Ionization_Energy_ev	5.838
PM7_Energy_Gap_ev	6.954
PM7_Global_Hardness_ev	3.477
PM7_Global_Softness_ev	0.2876042565429968
PM7_Chemical_Potential_ev	-2.361
PM7_Electronigativity_ev	2.361
PM7_Back_Donation_Energy_ev	-0.86925
PM7_Electrophilicity_ev	0.8015992234685073
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{R})-2-formyloxy-2-phenyl-acetyl]imino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])CSc4nnnn4C)OC=O
Canonical_SMILES	O=CO[C@@H](C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)CSc1nnnn1C)c1ccccc1
InChI	1/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,11,13-14,17H,7-8H2,1H3,(H,29,30)/p-1/fC19H17N6O6S2/q-1
InChI_3D	1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,11,13-14,17H,7-8H2,1H3,(H,29,30)/b20-12-/t11-,13-,14+,17+/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,14,18,11,6,9,15,8,19,13,10,16,12,7,25,20,21,22,23,24,28,30,27,26,29,31,32,33/E:(3,4)(5,6)(29,30)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-OOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8;;s9;s10;s15;;s9;s6s13;d7;s20;d21;s7s17s22;s8s10s16;s13w15;d12;d10;d11;s12;d13;s11s19;s14s16;s7s18;s1;s2;s3;s4;s5;s8;s9;s11;s14;s14;s16;s17;s17;s17;s18;s18;s19;/rC:-7.2517,4.2899,0;-6.2865,4.5515,0;-7.5133,3.3247,0;-5.5757,3.8407,0;-6.8026,2.6139,0;-5.8301,2.8683,0;3.309,2.1185,0;-.8716,-.4998,0;;-2.7429,.0003,0;-3.45,2.6095,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;5.0585,1.773,0;1.7237,.3021,0;-5.123,2.1612,0;2.7481,2.9464,0;3.3651,3.7353,0;4.307,3.3943,0;4.2718,2.3903,0;-1.7375,.0003,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;-2.7429,3.3166,0;-1.1742,-2.2052,0;-4.6748,.4882,0;-4.4159,2.8683,0;-.8713,1.5112,0;2.7087,.4747,0;-7.6053,4.6434,0;-6.1578,5.0346,0;-7.9965,3.196,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;-3.3206,2.1265,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.7498,1.3796,0;5.3672,2.1663,0;5.4518,1.4643,0;1.81,-.1904,0;1.6374,.7946,0;-5.4766,1.8076,0;
Duplicates	ChEBI3481_m1_t1;ChEBI53654_t1;ChEBI73088_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3481_m1_t1.sdf