CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI554446_t0 (108780)

Formula C₁₇H₁₇N₃O₆S₂

MW 423.46

InChIKey UQLLWWBDSUHNEB-DCYBUDGMNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP 0.8042

PSA 176.5

MR 104.793

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.9554

PM7_Total_Energy_ev -5000.40578

PM7_Electronic_Energy_ev -37535.9641

PM7_Dipole_Debye 2.94651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 403.38

PM7_COSMO_Volue_cubic_ang 459.3

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.4080363817592825

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-carboxylic acid

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)/f/h19,24H

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:15,1,2,3,4,16,12,17,11,7,5,10,13,6,8,14,9,18,20,19,24,23,21,22,25,26,28,27/E:(2,3)(4,5)(24,25)/F:15,1,2,3,4,16,12,17,11,7,5,10,13,6,8,14,9,18,20,19,24,23,21,25,22,26,28,27/E:(2,3)(4,5)/rA:45cCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;;s6;;;s7;s8;s13;s11;s7;s10;s3d4;s6s8s14;s10s13;d8;d9;d10;d11;s9;s11s16;s12s14;s5s17;s1;s2;s3;s4;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s20;s25;/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;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;.8622,-2.5013,0;-1.7399,-1.9985,0;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;-1.7407,-2.4985,0;

Duplicates ChEBI554446_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000554250-0000554499/ChEBI554446_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000554250-0000554499/ChEBI554446_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000554250-0000554499/ChEBI554446_t0.sdf

Formula	C₁₇H₁₇N₃O₆S₂
MW	423.46
InChIKey	UQLLWWBDSUHNEB-DCYBUDGMNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	0.8042
PSA	176.5
MR	104.793
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.9554
PM7_Total_Energy_ev	-5000.40578
PM7_Electronic_Energy_ev	-37535.9641
PM7_Dipole_Debye	2.94651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	403.38
PM7_COSMO_Volue_cubic_ang	459.3
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.4080363817592825
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-carboxylic acid
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)/f/h19,24H
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:15,1,2,3,4,16,12,17,11,7,5,10,13,6,8,14,9,18,20,19,24,23,21,22,25,26,28,27/E:(2,3)(4,5)(24,25)/F:15,1,2,3,4,16,12,17,11,7,5,10,13,6,8,14,9,18,20,19,24,23,21,25,22,26,28,27/E:(2,3)(4,5)/rA:45cCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;;s6;;;s7;s8;s13;s11;s7;s10;s3d4;s6s8s14;s10s13;d8;d9;d10;d11;s9;s11s16;s12s14;s5s17;s1;s2;s3;s4;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s20;s25;/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;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;.8622,-2.5013,0;-1.7399,-1.9985,0;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;-1.7407,-2.4985,0;
Duplicates	ChEBI554446_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000554250-0000554499/ChEBI554446_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000554250-0000554499/ChEBI554446_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000554250-0000554499/ChEBI554446_t0.sdf