CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3502_t0 (1318)

Formula C₁₉H₁₇N₉O₅S₂

MW 515.52

InChIKey QDUIJCOKQCCXQY-JQHVODBVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.31

logP 0.5499

PSA 235.87

MR 128.723

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.92269

PM7_Total_Energy_ev -6061.33258

PM7_Electronic_Energy_ev -53351.01081

PM7_Dipole_Debye 15.1321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -1.894

PM7_COSMO_Area_square_ang 446.48

PM7_COSMO_Volue_cubic_ang 548.58

PM7_Electron_Affinity_ev 1.894

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 6.36

PM7_Global_Hardness_ev 3.18

PM7_Global_Softness_ev 0.31446540880503143

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -0.795

PM7_Electrophilicity_ev 4.048030817610063

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

SMILES c1c[n+](c2n1nccc2)CC3=C(N4C(=O)C(C4SC3)NC(=O)C(=NOC)c5nc(sn5)N)C(=O)[O-]

Canonical_SMILES CO/N=C(/c1nsc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=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/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/f/h22H,20H2

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/h2-6,12,17H,7-8H2,1H3,(H,22,29)(H,31,32)(H2,20,23,25)/b24-11-/t12-,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+1,31-1/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNN+NNNO-OOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d6;s7;;d9;;s4;s9;s12;s10;s11;s16;;s10;s4d5;d4;d8;w12;s1s3s22;s2d3s19;s9s11s17;s5;s14s16;s13;d11;d13;d14;s18s23;s5s21;s15s17;s1;s2;s6;s7;s8;s15;s15;s16;s17;s18;s18;s18;s19;s19;s27;s27;s28;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;5.7569,8.0867,0;4.9496,9.4885,0;.868,.5079,0;;0,-1.0058,0;4.2944,2.4234,0;3.3119,2.2131,0;5.3529,4.0455,0;5.9633,7.1082,0;4.9635,1.6802,0;5.2191,6.4402,0;2.6402,2.9613,0;4.6813,4.7938,0;3.933,4.1221,0;8.0708,5.5087,0;3.0029,1.262,0;4.8421,8.4943,0;6.4291,8.8291,0;.868,-1.5037,0;6.9138,6.7977,0;1.736,-1.0071,0;2.6938,.311,0;4.6047,3.3739,0;4.2064,10.1576,0;5.4255,5.4617,0;4.6545,.7291,0;6.3515,3.9916,0;5.9417,1.8881,0;4.2685,6.7507,0;7.1202,5.8192,0;5.9275,9.6995,0;2.9509,3.9197,0;2.8483,-1.7939,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;2.1987,3.1961,0;2.3321,2.5675,0;4.3473,5.1659,0;3.7077,4.5685,0;7.9156,5.0334,0;8.2261,5.984,0;8.5461,5.3535,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7309,10.003,0;4.3103,10.6466,0;5.9008,5.3065,0;

Duplicates ChEBI3502_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t0.sdf

Formula	C₁₉H₁₇N₉O₅S₂
MW	515.52
InChIKey	QDUIJCOKQCCXQY-JQHVODBVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.31
logP	0.5499
PSA	235.87
MR	128.723
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.92269
PM7_Total_Energy_ev	-6061.33258
PM7_Electronic_Energy_ev	-53351.01081
PM7_Dipole_Debye	15.1321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-1.894
PM7_COSMO_Area_square_ang	446.48
PM7_COSMO_Volue_cubic_ang	548.58
PM7_Electron_Affinity_ev	1.894
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	6.36
PM7_Global_Hardness_ev	3.18
PM7_Global_Softness_ev	0.31446540880503143
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-0.795
PM7_Electrophilicity_ev	4.048030817610063
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1c[n+](c2n1nccc2)CC3=C(N4C(=O)C(C4SC3)NC(=O)C(=NOC)c5nc(sn5)N)C(=O)[O-]
Canonical_SMILES	CO/N=C(/c1nsc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=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/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/f/h22H,20H2
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/h2-6,12,17H,7-8H2,1H3,(H,22,29)(H,31,32)(H2,20,23,25)/b24-11-/t12-,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+1,31-1/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNN+NNNO-OOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d6;s7;;d9;;s4;s9;s12;s10;s11;s16;;s10;s4d5;d4;d8;w12;s1s3s22;s2d3s19;s9s11s17;s5;s14s16;s13;d11;d13;d14;s18s23;s5s21;s15s17;s1;s2;s6;s7;s8;s15;s15;s16;s17;s18;s18;s18;s19;s19;s27;s27;s28;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;5.7569,8.0867,0;4.9496,9.4885,0;.868,.5079,0;;0,-1.0058,0;4.2944,2.4234,0;3.3119,2.2131,0;5.3529,4.0455,0;5.9633,7.1082,0;4.9635,1.6802,0;5.2191,6.4402,0;2.6402,2.9613,0;4.6813,4.7938,0;3.933,4.1221,0;8.0708,5.5087,0;3.0029,1.262,0;4.8421,8.4943,0;6.4291,8.8291,0;.868,-1.5037,0;6.9138,6.7977,0;1.736,-1.0071,0;2.6938,.311,0;4.6047,3.3739,0;4.2064,10.1576,0;5.4255,5.4617,0;4.6545,.7291,0;6.3515,3.9916,0;5.9417,1.8881,0;4.2685,6.7507,0;7.1202,5.8192,0;5.9275,9.6995,0;2.9509,3.9197,0;2.8483,-1.7939,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;2.1987,3.1961,0;2.3321,2.5675,0;4.3473,5.1659,0;3.7077,4.5685,0;7.9156,5.0334,0;8.2261,5.984,0;8.5461,5.3535,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7309,10.003,0;4.3103,10.6466,0;5.9008,5.3065,0;
Duplicates	ChEBI3502_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3502_t0.sdf