CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3537_t0 (1356)

Formula C₁₉H₁₇N₃O₄S₂

MW 415.48

InChIKey CZTQZXZIADLWOZ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.3457

PSA 144.13

MR 110.334

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.82797

PM7_Total_Energy_ev -4653.21851

PM7_Electronic_Energy_ev -37695.21183

PM7_Dipole_Debye 12.38365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -1.968

PM7_COSMO_Area_square_ang 375.68

PM7_COSMO_Volue_cubic_ang 464.91

PM7_Electron_Affinity_ev 1.968

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 6.503

PM7_Global_Hardness_ev 3.2515

PM7_Global_Softness_ev 0.30755036137167463

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -0.812875

PM7_Electrophilicity_ev 4.189324965400584

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

SMILES c1cc[n+](cc1)CC2=C(N3C(=O)C(C3SC2)NC(=O)Cc4cccs4)C(=O)[O-]

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccccc1)Cc1cccs1

InChI 1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/f/h20H

InChI_3D 1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1/t15-,18-/m1/s1

AuxInfo 1/2/N:1,2,3,4,5,6,7,8,18,19,15,11,9,14,16,10,12,17,13,22,20,21,26,24,23,25,27,28/E:(2,3)(6,7)(25,26)/F:m/E:m/CRV:21+1,25-1/rA:45cCCCCCCCCCCCCCCCCCCCN+NNO-OOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;d4;d5;;d10;;s10;;s11;s12;s16;s9s14;s11;d6s7s19;s10s12s17;s14s16;s13;d12;d13;d14;s8s9;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s18;s19;s19;s22;/rC:3.4701,-2.0105,0;2.6047,-2.5117,0;3.4745,-1.0105,0;-7.7853,2.3734,0;-6.8324,2.6815,0;1.7349,-2.0078,0;2.6047,-.5065,0;-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;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.2429,1.8718,0;.8653,-.5013,0;1.7305,-1.0026,0;-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;-6.8342,1.0597,0;-.8713,1.5112,0;3.9027,-2.2611,0;2.6047,-3.0117,0;3.9082,-.7618,0;-8.1898,2.6673,0;-6.6778,3.157,0;1.3023,-2.2584,0;2.607,-.0065,0;-8.1892,1.0803,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-5.2429,1.3718,0;-5.2429,2.3718,0;1.1159,-.0687,0;.6146,-.9339,0;-3.9929,.5728,0;

Duplicates ChEBI3537_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t0.sdf

Formula	C₁₉H₁₇N₃O₄S₂
MW	415.48
InChIKey	CZTQZXZIADLWOZ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.3457
PSA	144.13
MR	110.334
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.82797
PM7_Total_Energy_ev	-4653.21851
PM7_Electronic_Energy_ev	-37695.21183
PM7_Dipole_Debye	12.38365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-1.968
PM7_COSMO_Area_square_ang	375.68
PM7_COSMO_Volue_cubic_ang	464.91
PM7_Electron_Affinity_ev	1.968
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	6.503
PM7_Global_Hardness_ev	3.2515
PM7_Global_Softness_ev	0.30755036137167463
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-0.812875
PM7_Electrophilicity_ev	4.189324965400584
OPENEYE_Name	(6~{R},7~{R})-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc[n+](cc1)CC2=C(N3C(=O)C(C3SC2)NC(=O)Cc4cccs4)C(=O)[O-]
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccccc1)Cc1cccs1
InChI	1/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/f/h20H
InChI_3D	1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1/t15-,18-/m1/s1
AuxInfo	1/2/N:1,2,3,4,5,6,7,8,18,19,15,11,9,14,16,10,12,17,13,22,20,21,26,24,23,25,27,28/E:(2,3)(6,7)(25,26)/F:m/E:m/CRV:21+1,25-1/rA:45cCCCCCCCCCCCCCCCCCCCN+NNO-OOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;d4;d5;;d10;;s10;;s11;s12;s16;s9s14;s11;d6s7s19;s10s12s17;s14s16;s13;d12;d13;d14;s8s9;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s18;s19;s19;s22;/rC:3.4701,-2.0105,0;2.6047,-2.5117,0;3.4745,-1.0105,0;-7.7853,2.3734,0;-6.8324,2.6815,0;1.7349,-2.0078,0;2.6047,-.5065,0;-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;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.2429,1.8718,0;.8653,-.5013,0;1.7305,-1.0026,0;-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;-6.8342,1.0597,0;-.8713,1.5112,0;3.9027,-2.2611,0;2.6047,-3.0117,0;3.9082,-.7618,0;-8.1898,2.6673,0;-6.6778,3.157,0;1.3023,-2.2584,0;2.607,-.0065,0;-8.1892,1.0803,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-5.2429,1.3718,0;-5.2429,2.3718,0;1.1159,-.0687,0;.6146,-.9339,0;-3.9929,.5728,0;
Duplicates	ChEBI3537_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3537_t0.sdf