CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3542_m1_t1 (1361)

Formula C₁₆H₁₅N₂O₆S₂

MW 395.42

InChIKey GIOZSNYHMALXNX-GLAKDWCCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.7437

PSA 166.88

MR 99.4778

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.52101

PM7_Total_Energy_ev -4665.65229

PM7_Electronic_Energy_ev -34171.77158

PM7_Dipole_Debye 17.14889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.247

PM7_LUMO_Energy_ev 1.348

PM7_COSMO_Area_square_ang 370.38

PM7_COSMO_Volue_cubic_ang 431.97

PM7_Electron_Affinity_ev -1.348

PM7_Ionization_Energy_ev 5.247

PM7_Energy_Gap_ev 6.595

PM7_Global_Hardness_ev 3.2975

PM7_Global_Softness_ev 0.3032600454890068

PM7_Chemical_Potential_ev -1.9495

PM7_Electronigativity_ev 1.9495

PM7_Back_Donation_Energy_ev -0.824375

PM7_Electrophilicity_ev 0.5762775208491281

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

SMILES c1cc(sc1)CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])COC(=O)C

Canonical_SMILES CC(=O)OC[C@@H]1CS[C@H]2N([C@@H]1C(=O)O)C(=O)/C/2=N/C(=O)Cc1cccs1

InChI 1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,9,13,15H,5-7H2,1H3,(H,22,23)/p-1/fC16H15N2O6S2/q-1

InChI_3D 1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,9,13,15H,5-7H2,1H3,(H,22,23)/b17-12-/t9-,13+,15-/m1/s1

AuxInfo 1/1/N:14,1,2,3,15,16,11,10,6,4,9,12,5,7,13,8,18,17,23,22,20,19,21,24,25,26/E:(22,23)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNOOO-OOOSSHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s5;;;s6;s7;s12;s10;s4s9;s6;s5s7s13;s9w12;d8;d7;s8;d9;d10;s10s16;s3s4;s11s13;s1;s2;s3;s5;s6;s11;s11;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-7.2755,3.6043,0;-6.8195,2.7126,0;-6.5675,4.3105,0;-5.8301,2.8683,0;-.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;-5.123,2.1612,0;1.7237,.3021,0;-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;-5.674,3.8607,0;-.8713,1.5112,0;-7.7693,3.6825,0;-7.0465,2.2671,0;-6.6467,4.8042,0;-.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;-4.7695,2.5147,0;-5.4766,1.8076,0;1.6374,.7946,0;1.81,-.1904,0;

Duplicates ChEBI3542_m1_t1;ChEBI50897_t1;ChEBI94784_t1;ChEBI124991_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t1.sdf

Formula	C₁₆H₁₅N₂O₆S₂
MW	395.42
InChIKey	GIOZSNYHMALXNX-GLAKDWCCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.7437
PSA	166.88
MR	99.4778
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.52101
PM7_Total_Energy_ev	-4665.65229
PM7_Electronic_Energy_ev	-34171.77158
PM7_Dipole_Debye	17.14889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.247
PM7_LUMO_Energy_ev	1.348
PM7_COSMO_Area_square_ang	370.38
PM7_COSMO_Volue_cubic_ang	431.97
PM7_Electron_Affinity_ev	-1.348
PM7_Ionization_Energy_ev	5.247
PM7_Energy_Gap_ev	6.595
PM7_Global_Hardness_ev	3.2975
PM7_Global_Softness_ev	0.3032600454890068
PM7_Chemical_Potential_ev	-1.9495
PM7_Electronigativity_ev	1.9495
PM7_Back_Donation_Energy_ev	-0.824375
PM7_Electrophilicity_ev	0.5762775208491281
OPENEYE_Name	(2~{S},3~{R},6~{R},7~{Z})-3-(acetoxymethyl)-8-oxo-7-[2-(2-thienyl)acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cc(sc1)CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1CS[C@H]2N([C@@H]1C(=O)O)C(=O)/C/2=N/C(=O)Cc1cccs1
InChI	1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,9,13,15H,5-7H2,1H3,(H,22,23)/p-1/fC16H15N2O6S2/q-1
InChI_3D	1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,9,13,15H,5-7H2,1H3,(H,22,23)/b17-12-/t9-,13+,15-/m1/s1
AuxInfo	1/1/N:14,1,2,3,15,16,11,10,6,4,9,12,5,7,13,8,18,17,23,22,20,19,21,24,25,26/E:(22,23)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNOOO-OOOSSHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s5;;;s6;s7;s12;s10;s4s9;s6;s5s7s13;s9w12;d8;d7;s8;d9;d10;s10s16;s3s4;s11s13;s1;s2;s3;s5;s6;s11;s11;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-7.2755,3.6043,0;-6.8195,2.7126,0;-6.5675,4.3105,0;-5.8301,2.8683,0;-.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;-5.123,2.1612,0;1.7237,.3021,0;-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;-5.674,3.8607,0;-.8713,1.5112,0;-7.7693,3.6825,0;-7.0465,2.2671,0;-6.6467,4.8042,0;-.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;-4.7695,2.5147,0;-5.4766,1.8076,0;1.6374,.7946,0;1.81,-.1904,0;
Duplicates	ChEBI3542_m1_t1;ChEBI50897_t1;ChEBI94784_t1;ChEBI124991_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t1.sdf