CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105253_t1 (5452)

Formula C₁₈H₁₅N₄O₄S₃

MW 447.52

InChIKey CTSVOQQPRZRIOG-BSYDWNHSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 1.8237

PSA 191.66

MR 115.57

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.31236

PM7_Total_Energy_ev -4868.53028

PM7_Electronic_Energy_ev -38580.71156

PM7_Dipole_Debye 9.21748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.203

PM7_LUMO_Energy_ev 1.261

PM7_COSMO_Area_square_ang 401.58

PM7_COSMO_Volue_cubic_ang 482.75

PM7_Electron_Affinity_ev -1.261

PM7_Ionization_Energy_ev 5.203

PM7_Energy_Gap_ev 6.464

PM7_Global_Hardness_ev 3.232

PM7_Global_Softness_ev 0.3094059405940594

PM7_Chemical_Potential_ev -1.971

PM7_Electronigativity_ev 1.971

PM7_Back_Donation_Energy_ev -0.808

PM7_Electrophilicity_ev 0.6009964418316832

OPENEYE_Name (2~{R},3~{S},6~{R},7~{Z})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-(2-phenylacetyl)imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1ccc(cc1)CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])Sc4nnc(s4)C

Canonical_SMILES O=C(/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=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/h2-6,11,14,16H,7-8H2,1H3,(H,25,26)/p-1/fC18H15N4O4S3/q-1

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/h2-6,11,14,16H,7-8H2,1H3,(H,25,26)/b19-13-/t11-,14+,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:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOOO-SSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s9;;s10;s11;s15;s7;s6s13;d7;d8s19;s9s11s16;s13w15;d11;d12;d13;s12;s7s8;s14s16;s8s10;s1;s2;s3;s4;s5;s9;s10;s14;s14;s16;s17;s17;s17;s18;s18;/rC:-7.2517,4.2899,0;-6.2865,4.5515,0;-7.5133,3.3247,0;-5.5757,3.8407,0;-6.8026,2.6139,0;-5.8301,2.8683,0;3.7381,-1.325,0;2.3657,-.4646,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.7077,-1.5697,0;-5.123,2.1612,0;2.9684,-1.9658,0;2.1198,-1.4339,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;3.3635,-.3929,0;-.8713,1.5112,0;1.7237,.3021,0;-7.6053,4.6434,0;-6.1578,5.0346,0;-7.9965,3.196,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.8301,-1.0849,0;4.5854,-2.0545,0;5.1925,-1.6921,0;-4.7695,2.5147,0;-5.4766,1.8076,0;

Duplicates CHEMBL105253_t1;CHEMBL313720_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t1.sdf

Formula	C₁₈H₁₅N₄O₄S₃
MW	447.52
InChIKey	CTSVOQQPRZRIOG-BSYDWNHSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	1.8237
PSA	191.66
MR	115.57
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.31236
PM7_Total_Energy_ev	-4868.53028
PM7_Electronic_Energy_ev	-38580.71156
PM7_Dipole_Debye	9.21748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.203
PM7_LUMO_Energy_ev	1.261
PM7_COSMO_Area_square_ang	401.58
PM7_COSMO_Volue_cubic_ang	482.75
PM7_Electron_Affinity_ev	-1.261
PM7_Ionization_Energy_ev	5.203
PM7_Energy_Gap_ev	6.464
PM7_Global_Hardness_ev	3.232
PM7_Global_Softness_ev	0.3094059405940594
PM7_Chemical_Potential_ev	-1.971
PM7_Electronigativity_ev	1.971
PM7_Back_Donation_Energy_ev	-0.808
PM7_Electrophilicity_ev	0.6009964418316832
OPENEYE_Name	(2~{R},3~{S},6~{R},7~{Z})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-7-(2-phenylacetyl)imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1ccc(cc1)CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])Sc4nnc(s4)C
Canonical_SMILES	O=C(/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=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/h2-6,11,14,16H,7-8H2,1H3,(H,25,26)/p-1/fC18H15N4O4S3/q-1
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/h2-6,11,14,16H,7-8H2,1H3,(H,25,26)/b19-13-/t11-,14+,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:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOOO-SSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s9;;s10;s11;s15;s7;s6s13;d7;d8s19;s9s11s16;s13w15;d11;d12;d13;s12;s7s8;s14s16;s8s10;s1;s2;s3;s4;s5;s9;s10;s14;s14;s16;s17;s17;s17;s18;s18;/rC:-7.2517,4.2899,0;-6.2865,4.5515,0;-7.5133,3.3247,0;-5.5757,3.8407,0;-6.8026,2.6139,0;-5.8301,2.8683,0;3.7381,-1.325,0;2.3657,-.4646,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.7077,-1.5697,0;-5.123,2.1612,0;2.9684,-1.9658,0;2.1198,-1.4339,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;-1.1742,-2.2052,0;3.3635,-.3929,0;-.8713,1.5112,0;1.7237,.3021,0;-7.6053,4.6434,0;-6.1578,5.0346,0;-7.9965,3.196,0;-5.0932,3.9715,0;-6.9334,2.1313,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.8301,-1.0849,0;4.5854,-2.0545,0;5.1925,-1.6921,0;-4.7695,2.5147,0;-5.4766,1.8076,0;
Duplicates	CHEMBL105253_t1;CHEMBL313720_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105253_t1.sdf