CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3542_m1_t0 (1360)

Formula C₁₆H₁₅N₂O₆S₂

MW 395.42

InChIKey XIURVHNZVLADCM-KEVZLQGLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 0.9211

PSA 166.55

MR 98.1205

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.08566

PM7_Total_Energy_ev -4666.44814

PM7_Electronic_Energy_ev -34587.01202

PM7_Dipole_Debye 17.17511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.366

PM7_LUMO_Energy_ev 1.229

PM7_COSMO_Area_square_ang 368.87

PM7_COSMO_Volue_cubic_ang 434.63

PM7_Electron_Affinity_ev -1.229

PM7_Ionization_Energy_ev 5.366

PM7_Energy_Gap_ev 6.595

PM7_Global_Hardness_ev 3.2975

PM7_Global_Softness_ev 0.3032600454890068

PM7_Chemical_Potential_ev -2.0685

PM7_Electronigativity_ev 2.0685

PM7_Back_Donation_Energy_ev -0.824375

PM7_Electrophilicity_ev 0.6487782031842305

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

SMILES c1cc(sc1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])COC(=O)C

Canonical_SMILES CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=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/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/fC16H15N2O6S2/h17H/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/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,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:41cCCCCCCCCCCCCCCCCNNO-OOOOOSSHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;;;s6;s7;s12;s10;s4s9;s6;s5s7s13;s9s12;s8;d7;d8;d9;d10;s10s16;s3s4;s11s13;s1;s2;s3;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:-7.7853,2.3734,0;-6.8324,2.6815,0;-7.7841,1.3734,0;-6.2429,1.8718,0;-.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;-5.2429,1.8718,0;.8653,-.5013,0;-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;-6.8342,1.0597,0;-.8713,1.5112,0;-8.1898,2.6673,0;-6.6778,3.157,0;-8.1892,1.0803,0;.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;-5.2429,1.3718,0;-5.2429,2.3718,0;.6146,-.9339,0;1.1159,-.0687,0;-3.9929,.5728,0;

Duplicates ChEBI3542_m1_t0;ChEBI50897_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t0.sdf

Formula	C₁₆H₁₅N₂O₆S₂
MW	395.42
InChIKey	XIURVHNZVLADCM-KEVZLQGLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	0.9211
PSA	166.55
MR	98.1205
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.08566
PM7_Total_Energy_ev	-4666.44814
PM7_Electronic_Energy_ev	-34587.01202
PM7_Dipole_Debye	17.17511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.366
PM7_LUMO_Energy_ev	1.229
PM7_COSMO_Area_square_ang	368.87
PM7_COSMO_Volue_cubic_ang	434.63
PM7_Electron_Affinity_ev	-1.229
PM7_Ionization_Energy_ev	5.366
PM7_Energy_Gap_ev	6.595
PM7_Global_Hardness_ev	3.2975
PM7_Global_Softness_ev	0.3032600454890068
PM7_Chemical_Potential_ev	-2.0685
PM7_Electronigativity_ev	2.0685
PM7_Back_Donation_Energy_ev	-0.824375
PM7_Electrophilicity_ev	0.6487782031842305
OPENEYE_Name	(6~{R},7~{R})-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc(sc1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])COC(=O)C
Canonical_SMILES	CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=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/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/fC16H15N2O6S2/h17H/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/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,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:41cCCCCCCCCCCCCCCCCNNO-OOOOOSSHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;;;s6;s7;s12;s10;s4s9;s6;s5s7s13;s9s12;s8;d7;d8;d9;d10;s10s16;s3s4;s11s13;s1;s2;s3;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:-7.7853,2.3734,0;-6.8324,2.6815,0;-7.7841,1.3734,0;-6.2429,1.8718,0;-.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;-5.2429,1.8718,0;.8653,-.5013,0;-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;-6.8342,1.0597,0;-.8713,1.5112,0;-8.1898,2.6673,0;-6.6778,3.157,0;-8.1892,1.0803,0;.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;-5.2429,1.3718,0;-5.2429,2.3718,0;.6146,-.9339,0;1.1159,-.0687,0;-3.9929,.5728,0;
Duplicates	ChEBI3542_m1_t0;ChEBI50897_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3542_m1_t0.sdf