CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105253_t0 (5451)

Formula C₁₈H₁₆N₄O₄S₃

MW 448.53

InChIKey IQURDYALUUXKIJ-VIIWYGPONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.2062

PSA 191.33

MR 114.212

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.18749

PM7_Total_Energy_ev -4881.19994

PM7_Electronic_Energy_ev -39407.87855

PM7_Dipole_Debye 3.49436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 403.12

PM7_COSMO_Volue_cubic_ang 484.55

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -5.188

PM7_Electronigativity_ev 5.188

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 3.575364505844846

OPENEYE_Name (6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1ccc(cc1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)Sc4nnc(s4)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Sc1nnc(s1)C)Cc1ccccc1

InChI 1/C18H16N4O4S3/c1-9-20-21-18(28-9)29-11-8-27-16-13(15(24)22(16)14(11)17(25)26)19-12(23)7-10-5-3-2-4-6-10/h2-6,13,16H,7-8H2,1H3,(H,19,23)(H,25,26)/f/h19,25H

InChI_3D 1S/C18H16N4O4S3/c1-9-20-21-18(28-9)29-11-8-27-16-13(15(24)22(16)14(11)17(25)26)19-12(23)7-10-5-3-2-4-6-10/h2-6,13,16H,7-8H2,1H3,(H,19,23)(H,25,26)/t13-,16-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,18,14,7,6,10,13,15,9,11,16,12,8,22,19,20,21,25,23,24,26,28,27,29/E:(3,4)(5,6)(25,26)/F:17,1,2,3,4,5,18,14,7,6,10,13,15,9,11,16,12,8,22,19,20,21,25,23,26,24,28,27,29/E:(3,4)(5,6)/rA:45cCCCCCCCCCCCCCCCCCCNNNNOOOOSSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;;s9;;s10;s11;s15;s7;s6s13;d7;d8s19;s9s11s16;s13s15;d11;d12;d13;s12;s7s8;s14s16;s8s10;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s22;s26;/rC:-8.2533,1.8718,0;-7.7558,1.0043,0;-7.7558,2.7393,0;-6.7506,1.0043,0;-6.7506,2.7393,0;-6.2429,1.8718,0;3.3168,.3324,0;1.732,-.0026,0;-.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;4.3114,.2281,0;-5.2429,1.8718,0;2.8149,1.1991,0;1.8351,.992,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-1.7399,-1.9985,0;2.6441,-.4137,0;-.8713,1.5112,0;.8653,-.5013,0;-8.7533,1.8718,0;-8.0064,.5717,0;-8.0064,3.172,0;-6.5019,.5706,0;-6.5019,3.1731,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;4.2593,-.2691,0;4.3635,.7254,0;4.8087,.176,0;-5.2429,1.3718,0;-5.2429,2.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;

Duplicates CHEMBL105253_t0;CHEMBL313720_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t0.sdf

Formula	C₁₈H₁₆N₄O₄S₃
MW	448.53
InChIKey	IQURDYALUUXKIJ-VIIWYGPONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.2062
PSA	191.33
MR	114.212
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.18749
PM7_Total_Energy_ev	-4881.19994
PM7_Electronic_Energy_ev	-39407.87855
PM7_Dipole_Debye	3.49436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	403.12
PM7_COSMO_Volue_cubic_ang	484.55
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-5.188
PM7_Electronigativity_ev	5.188
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	3.575364505844846
OPENEYE_Name	(6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1ccc(cc1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)Sc4nnc(s4)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Sc1nnc(s1)C)Cc1ccccc1
InChI	1/C18H16N4O4S3/c1-9-20-21-18(28-9)29-11-8-27-16-13(15(24)22(16)14(11)17(25)26)19-12(23)7-10-5-3-2-4-6-10/h2-6,13,16H,7-8H2,1H3,(H,19,23)(H,25,26)/f/h19,25H
InChI_3D	1S/C18H16N4O4S3/c1-9-20-21-18(28-9)29-11-8-27-16-13(15(24)22(16)14(11)17(25)26)19-12(23)7-10-5-3-2-4-6-10/h2-6,13,16H,7-8H2,1H3,(H,19,23)(H,25,26)/t13-,16-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,18,14,7,6,10,13,15,9,11,16,12,8,22,19,20,21,25,23,24,26,28,27,29/E:(3,4)(5,6)(25,26)/F:17,1,2,3,4,5,18,14,7,6,10,13,15,9,11,16,12,8,22,19,20,21,25,23,26,24,28,27,29/E:(3,4)(5,6)/rA:45cCCCCCCCCCCCCCCCCCCNNNNOOOOSSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d9;;s9;;s10;s11;s15;s7;s6s13;d7;d8s19;s9s11s16;s13s15;d11;d12;d13;s12;s7s8;s14s16;s8s10;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s22;s26;/rC:-8.2533,1.8718,0;-7.7558,1.0043,0;-7.7558,2.7393,0;-6.7506,1.0043,0;-6.7506,2.7393,0;-6.2429,1.8718,0;3.3168,.3324,0;1.732,-.0026,0;-.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;4.3114,.2281,0;-5.2429,1.8718,0;2.8149,1.1991,0;1.8351,.992,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-1.7399,-1.9985,0;2.6441,-.4137,0;-.8713,1.5112,0;.8653,-.5013,0;-8.7533,1.8718,0;-8.0064,.5717,0;-8.0064,3.172,0;-6.5019,.5706,0;-6.5019,3.1731,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;4.2593,-.2691,0;4.3635,.7254,0;4.8087,.176,0;-5.2429,1.3718,0;-5.2429,2.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;
Duplicates	CHEMBL105253_t0;CHEMBL313720_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t0.sdf