CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3502_t1 (1319)

Formula C₁₉H₁₇N₉O₅S₂

MW 515.52

InChIKey HZYILBFBRVIHEA-HPHMPNDVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 14

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.11

logP 0.3725

PSA 236.2

MR 130.08

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.91451

PM7_Total_Energy_ev -6060.50134

PM7_Electronic_Energy_ev -53767.60491

PM7_Dipole_Debye 16.89964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -1.922

PM7_COSMO_Area_square_ang 441.61

PM7_COSMO_Volue_cubic_ang 541.56

PM7_Electron_Affinity_ev 1.922

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 6.353

PM7_Global_Hardness_ev 3.1765

PM7_Global_Softness_ev 0.31481189988981584

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -0.794125

PM7_Electrophilicity_ev 4.091720801196285

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]imino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1c[n+](c2n1nccc2)CC3C(N4C(=O)C(=NC(=O)C(=NOC)c5nc(sn5)N)C4SC3)C(=O)[O-]

Canonical_SMILES CO/N=C(/c1nsc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)Cn1ccn2c1cccn2

InChI 1/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,9,13,17H,7-8H2,1H3,(H2-,20,23,25,31,32)/f/h20H2

InChI_3D 1S/C19H18N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,9,13,17H,7-8H2,1H3,(H,31,32)(H2,20,23,25)/b22-12-,24-11-/t9-,13+,17-/m1/s1

AuxInfo 1/2/N:18,7,6,8,2,1,19,15,10,3,12,16,9,4,14,11,17,13,5,27,22,28,20,23,21,25,24,26,32,30,29,31,33,35,34/E:(31,32)/F:m/E:m/CRV:26+1,32-1/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNN+NNNOOO-OOSSHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d6;s7;;s9;;s4;s9;s12;s10;s11;s16;;s10;s4d5;d4;d8;w12;s1s3s22;s2d3s19;s9s11s17;s5;s14w16;d13;d11;s13;d14;s18s23;s5s21;s15s17;s1;s2;s6;s7;s8;s9;s10;s15;s15;s17;s18;s18;s18;s19;s19;s27;s27;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;9.3254,4.8157,0;10.1104,3.4013,0;.868,.5079,0;;0,-1.0058,0;3.7424,4.6438,0;3.7755,3.6397,0;5.061,6.0627,0;8.5933,5.4969,0;3.3678,5.5711,0;7.6373,5.2036,0;4.6637,3.1684,0;5.9493,5.5915,0;5.4781,4.7032,0;8.3092,8.1274,0;3.2346,1.9753,0;9.2031,3.8217,0;10.3081,5.009,0;.868,-1.5037,0;8.8173,6.4715,0;1.736,-1.0071,0;2.6938,.311,0;4.5899,5.1745,0;10.3006,2.4195,0;6.9053,5.8848,0;3.9835,6.359,0;4.7677,7.0187,0;2.3775,5.7103,0;7.4134,4.229,0;8.0853,7.1528,0;10.7953,4.1304,0;5.5188,3.7013,0;2.8483,-1.7939,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;3.2532,4.5404,0;3.2804,3.7097,0;4.9981,2.7967,0;4.356,2.7744,0;5.9657,4.5924,0;7.8219,8.2394,0;8.7965,8.0154,0;8.4212,8.6147,0;3.7102,1.8208,0;2.7591,2.1299,0;9.9231,2.0917,0;10.7733,2.2565,0;

Duplicates ChEBI3502_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t1.sdf

Formula	C₁₉H₁₇N₉O₅S₂
MW	515.52
InChIKey	HZYILBFBRVIHEA-HPHMPNDVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	14
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.11
logP	0.3725
PSA	236.2
MR	130.08
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.91451
PM7_Total_Energy_ev	-6060.50134
PM7_Electronic_Energy_ev	-53767.60491
PM7_Dipole_Debye	16.89964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-1.922
PM7_COSMO_Area_square_ang	441.61
PM7_COSMO_Volue_cubic_ang	541.56
PM7_Electron_Affinity_ev	1.922
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	6.353
PM7_Global_Hardness_ev	3.1765
PM7_Global_Softness_ev	0.31481189988981584
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-0.794125
PM7_Electrophilicity_ev	4.091720801196285
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]imino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c[n+](c2n1nccc2)CC3C(N4C(=O)C(=NC(=O)C(=NOC)c5nc(sn5)N)C4SC3)C(=O)[O-]
Canonical_SMILES	CO/N=C(/c1nsc(n1)N)C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)Cn1ccn2c1cccn2
InChI	1/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,9,13,17H,7-8H2,1H3,(H2-,20,23,25,31,32)/f/h20H2
InChI_3D	1S/C19H18N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,9,13,17H,7-8H2,1H3,(H,31,32)(H2,20,23,25)/b22-12-,24-11-/t9-,13+,17-/m1/s1
AuxInfo	1/2/N:18,7,6,8,2,1,19,15,10,3,12,16,9,4,14,11,17,13,5,27,22,28,20,23,21,25,24,26,32,30,29,31,33,35,34/E:(31,32)/F:m/E:m/CRV:26+1,32-1/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNN+NNNOOO-OOSSHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d6;s7;;s9;;s4;s9;s12;s10;s11;s16;;s10;s4d5;d4;d8;w12;s1s3s22;s2d3s19;s9s11s17;s5;s14w16;d13;d11;s13;d14;s18s23;s5s21;s15s17;s1;s2;s6;s7;s8;s9;s10;s15;s15;s17;s18;s18;s18;s19;s19;s27;s27;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;9.3254,4.8157,0;10.1104,3.4013,0;.868,.5079,0;;0,-1.0058,0;3.7424,4.6438,0;3.7755,3.6397,0;5.061,6.0627,0;8.5933,5.4969,0;3.3678,5.5711,0;7.6373,5.2036,0;4.6637,3.1684,0;5.9493,5.5915,0;5.4781,4.7032,0;8.3092,8.1274,0;3.2346,1.9753,0;9.2031,3.8217,0;10.3081,5.009,0;.868,-1.5037,0;8.8173,6.4715,0;1.736,-1.0071,0;2.6938,.311,0;4.5899,5.1745,0;10.3006,2.4195,0;6.9053,5.8848,0;3.9835,6.359,0;4.7677,7.0187,0;2.3775,5.7103,0;7.4134,4.229,0;8.0853,7.1528,0;10.7953,4.1304,0;5.5188,3.7013,0;2.8483,-1.7939,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;3.2532,4.5404,0;3.2804,3.7097,0;4.9981,2.7967,0;4.356,2.7744,0;5.9657,4.5924,0;7.8219,8.2394,0;8.7965,8.0154,0;8.4212,8.6147,0;3.7102,1.8208,0;2.7591,2.1299,0;9.9231,2.0917,0;10.7733,2.2565,0;
Duplicates	ChEBI3502_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t1.sdf