CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191909_t1 (2534252)

Formula C₂₂H₁₈N₃O₅S

MW 436.46

InChIKey LBQQJPUROPEYKE-VAODFFTCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.7474

PSA 149.35

MR 122.959

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.18222

PM7_Total_Energy_ev -5157.90399

PM7_Electronic_Energy_ev -43326.23444

PM7_Dipole_Debye 15.57253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.743

PM7_LUMO_Energy_ev 0.682

PM7_COSMO_Area_square_ang 402.81

PM7_COSMO_Volue_cubic_ang 484.52

PM7_Electron_Affinity_ev -0.682

PM7_Ionization_Energy_ev 5.743

PM7_Energy_Gap_ev 6.425

PM7_Global_Hardness_ev 3.2125

PM7_Global_Softness_ev 0.311284046692607

PM7_Chemical_Potential_ev -2.5305

PM7_Electronigativity_ev 2.5305

PM7_Back_Donation_Energy_ev -0.803125

PM7_Electrophilicity_ev 0.9966428404669261

OPENEYE_Name 3-ethoxy-2-hydroxy-5-[(5~{S},6~{R})-2-oxo-4-(3-pyridyl)-5-(3-thienyl)-5,6-dihydro-1~{H}-pyrimidin-6-yl]benzoate

SMILES c1cc(cnc1)C2=NC(=O)NC(C2c3ccsc3)c4cc(c(c(c4)OCC)O)C(=O)[O-]

Canonical_SMILES CCOc1cc(cc(c1O)C(=O)O)[C@@H]1NC(=O)N=C([C@H]1c1ccsc1)c1cccnc1

InChI 1/C22H19N3O5S/c1-2-30-16-9-14(8-15(20(16)26)21(27)28)19-17(13-5-7-31-11-13)18(24-22(29)25-19)12-4-3-6-23-10-12/h3-11,17,19,26H,2H2,1H3,(H,25,29)(H,27,28)/p-1/fC22H18N3O5S/h25H/q-1

InChI_3D 1S/C22H19N3O5S/c1-2-30-16-9-14(8-15(20(16)26)21(27)28)19-17(13-5-7-31-11-13)18(24-22(29)25-19)12-4-3-6-23-10-12/h3-11,17,19,26H,2H2,1H3,(H,25,29)(H,27,28)/t17-,19+/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,6,8,4,5,7,9,10,11,13,12,14,16,17,20,15,19,18,23,24,25,28,27,29,26,30,31/E:(27,28)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNOOOO-OSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3;;s2d7;s3d9;d4;s4d5;s5;s12d14;s11;s10s16;;s12;s13s16;;s21;d6s7;d17s18;s18s20;d18;d19;s15;s19;s14s22;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s20;s21;s21;s21;s22;s22;s25;s28;/rC:-.8675,.4975,0;;1.943,-2.7787,0;3.3618,-3.7936,0;4.6967,-2.6854,0;-.8675,1.5027,0;.8675,1.5027,0;1.3243,-3.5642,0;.4203,-2.2202,0;.8675,.4975,0;1.3841,-1.9477,0;4.0039,-4.567,0;3.7115,-2.8567,0;5.3388,-3.4588,0;4.9956,-4.4035,0;1.7284,-1.0088,0;1.7328,-.0038,0;3.4676,-.0113,0;3.6541,-5.5039,0;2.5937,-1.5102,0;7.606,-4.8225,0;6.965,-4.0549,0;0,2.0104,0;2.6024,.5,0;3.4632,-1.0164,0;4.3372,.4824,0;4.2906,-6.2751,0;5.6344,-5.1729,0;2.6679,-5.6694,0;6.324,-3.2874,0;.3835,-3.2241,0;-1.3001,.2469,0;0,-.5,0;2.4427,-2.7974,0;2.8688,-3.8771,0;4.8695,-2.2162,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4617,-4.045,0;.0271,-1.9113,0;1.2363,-.9203,0;2.271,-1.8921,0;7.2223,-5.143,0;7.9898,-4.5019,0;7.9265,-5.2062,0;7.3488,-3.7344,0;6.5813,-4.3754,0;3.8948,-1.2688,0;5.4609,-5.6419,0;

Duplicates CHEMBL5191909_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t1.sdf

Formula	C₂₂H₁₈N₃O₅S
MW	436.46
InChIKey	LBQQJPUROPEYKE-VAODFFTCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.7474
PSA	149.35
MR	122.959
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.18222
PM7_Total_Energy_ev	-5157.90399
PM7_Electronic_Energy_ev	-43326.23444
PM7_Dipole_Debye	15.57253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.743
PM7_LUMO_Energy_ev	0.682
PM7_COSMO_Area_square_ang	402.81
PM7_COSMO_Volue_cubic_ang	484.52
PM7_Electron_Affinity_ev	-0.682
PM7_Ionization_Energy_ev	5.743
PM7_Energy_Gap_ev	6.425
PM7_Global_Hardness_ev	3.2125
PM7_Global_Softness_ev	0.311284046692607
PM7_Chemical_Potential_ev	-2.5305
PM7_Electronigativity_ev	2.5305
PM7_Back_Donation_Energy_ev	-0.803125
PM7_Electrophilicity_ev	0.9966428404669261
OPENEYE_Name	3-ethoxy-2-hydroxy-5-[(5~{S},6~{R})-2-oxo-4-(3-pyridyl)-5-(3-thienyl)-5,6-dihydro-1~{H}-pyrimidin-6-yl]benzoate
SMILES	c1cc(cnc1)C2=NC(=O)NC(C2c3ccsc3)c4cc(c(c(c4)OCC)O)C(=O)[O-]
Canonical_SMILES	CCOc1cc(cc(c1O)C(=O)O)[C@@H]1NC(=O)N=C([C@H]1c1ccsc1)c1cccnc1
InChI	1/C22H19N3O5S/c1-2-30-16-9-14(8-15(20(16)26)21(27)28)19-17(13-5-7-31-11-13)18(24-22(29)25-19)12-4-3-6-23-10-12/h3-11,17,19,26H,2H2,1H3,(H,25,29)(H,27,28)/p-1/fC22H18N3O5S/h25H/q-1
InChI_3D	1S/C22H19N3O5S/c1-2-30-16-9-14(8-15(20(16)26)21(27)28)19-17(13-5-7-31-11-13)18(24-22(29)25-19)12-4-3-6-23-10-12/h3-11,17,19,26H,2H2,1H3,(H,25,29)(H,27,28)/t17-,19+/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,6,8,4,5,7,9,10,11,13,12,14,16,17,20,15,19,18,23,24,25,28,27,29,26,30,31/E:(27,28)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNOOOO-OSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3;;s2d7;s3d9;d4;s4d5;s5;s12d14;s11;s10s16;;s12;s13s16;;s21;d6s7;d17s18;s18s20;d18;d19;s15;s19;s14s22;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s20;s21;s21;s21;s22;s22;s25;s28;/rC:-.8675,.4975,0;;1.943,-2.7787,0;3.3618,-3.7936,0;4.6967,-2.6854,0;-.8675,1.5027,0;.8675,1.5027,0;1.3243,-3.5642,0;.4203,-2.2202,0;.8675,.4975,0;1.3841,-1.9477,0;4.0039,-4.567,0;3.7115,-2.8567,0;5.3388,-3.4588,0;4.9956,-4.4035,0;1.7284,-1.0088,0;1.7328,-.0038,0;3.4676,-.0113,0;3.6541,-5.5039,0;2.5937,-1.5102,0;7.606,-4.8225,0;6.965,-4.0549,0;0,2.0104,0;2.6024,.5,0;3.4632,-1.0164,0;4.3372,.4824,0;4.2906,-6.2751,0;5.6344,-5.1729,0;2.6679,-5.6694,0;6.324,-3.2874,0;.3835,-3.2241,0;-1.3001,.2469,0;0,-.5,0;2.4427,-2.7974,0;2.8688,-3.8771,0;4.8695,-2.2162,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4617,-4.045,0;.0271,-1.9113,0;1.2363,-.9203,0;2.271,-1.8921,0;7.2223,-5.143,0;7.9898,-4.5019,0;7.9265,-5.2062,0;7.3488,-3.7344,0;6.5813,-4.3754,0;3.8948,-1.2688,0;5.4609,-5.6419,0;
Duplicates	CHEMBL5191909_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t1.sdf