CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191909_t0 (2534251)

Formula C₂₂H₁₉N₃O₅S

MW 437.47

InChIKey RPBCIEUBMRQRMA-AVTCJGCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 4.5256

PSA 149.02

MR 123.775

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.05726

PM7_Total_Energy_ev -5169.82209

PM7_Electronic_Energy_ev -44369.61468

PM7_Dipole_Debye 2.4322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 400.08

PM7_COSMO_Volue_cubic_ang 487.44

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 3.014396874608543

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

SMILES c1cc(cnc1)C2=C(C(NC(=O)N2)c3cc(c(c(c3)OCC)O)C(=O)O)c4ccsc4

Canonical_SMILES CCOc1cc(cc(c1O)C(=O)O)[C@@H]1NC(=O)NC(=C1c1ccsc1)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/h3-11,19,26H,2H2,1H3,(H,27,28)(H2,24,25,29)/f/h24-25,27H

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/h3-11,19,26H,2H2,1H3,(H,27,28)(H2,24,25,29)/t19-/m0/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:21,22,1,2,3,6,8,4,5,7,9,10,11,13,12,14,16,17,20,15,19,18,23,24,25,28,29,27,26,30,31/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3;;s2d7;s3d9;d4;s4d5;s5;s12d14;s11;s10d16;;s12;s13s16;;s21;d6s7;s17s18;s18s20;d18;d19;s15;s19;s14s22;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s21;s22;s22;s24;s25;s28;s29;/rC:-.8675,.4975,0;;.1039,-2.8752,0;3.3618,-3.7936,0;4.6967,-2.6854,0;-.8675,1.5027,0;.8675,1.5027,0;-.8751,-3.0788,0;-.703,-1.4682,0;.8675,.4975,0;.2103,-1.8794,0;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;-1.3768,-2.2133,0;-1.3001,.2469,0;0,-.5,0;.4744,-3.2109,0;2.8688,-3.8771,0;4.8695,-2.2162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0791,-3.5353,0;-.8054,-.9788,0;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;2.6046,1,0;3.8948,-1.2688,0;5.4609,-5.6419,0;2.4931,-6.1378,0;

Duplicates CHEMBL5191909_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t0.sdf

Formula	C₂₂H₁₉N₃O₅S
MW	437.47
InChIKey	RPBCIEUBMRQRMA-AVTCJGCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	4.5256
PSA	149.02
MR	123.775
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.05726
PM7_Total_Energy_ev	-5169.82209
PM7_Electronic_Energy_ev	-44369.61468
PM7_Dipole_Debye	2.4322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	400.08
PM7_COSMO_Volue_cubic_ang	487.44
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	3.014396874608543
OPENEYE_Name	3-ethoxy-2-hydroxy-5-[(4~{S})-2-oxo-6-(3-pyridyl)-5-(3-thienyl)-3,4-dihydro-1~{H}-pyrimidin-4-yl]benzoic acid
SMILES	c1cc(cnc1)C2=C(C(NC(=O)N2)c3cc(c(c(c3)OCC)O)C(=O)O)c4ccsc4
Canonical_SMILES	CCOc1cc(cc(c1O)C(=O)O)[C@@H]1NC(=O)NC(=C1c1ccsc1)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/h3-11,19,26H,2H2,1H3,(H,27,28)(H2,24,25,29)/f/h24-25,27H
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/h3-11,19,26H,2H2,1H3,(H,27,28)(H2,24,25,29)/t19-/m0/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:21,22,1,2,3,6,8,4,5,7,9,10,11,13,12,14,16,17,20,15,19,18,23,24,25,28,29,27,26,30,31/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d3;;s2d7;s3d9;d4;s4d5;s5;s12d14;s11;s10d16;;s12;s13s16;;s21;d6s7;s17s18;s18s20;d18;d19;s15;s19;s14s22;s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s21;s22;s22;s24;s25;s28;s29;/rC:-.8675,.4975,0;;.1039,-2.8752,0;3.3618,-3.7936,0;4.6967,-2.6854,0;-.8675,1.5027,0;.8675,1.5027,0;-.8751,-3.0788,0;-.703,-1.4682,0;.8675,.4975,0;.2103,-1.8794,0;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;-1.3768,-2.2133,0;-1.3001,.2469,0;0,-.5,0;.4744,-3.2109,0;2.8688,-3.8771,0;4.8695,-2.2162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0791,-3.5353,0;-.8054,-.9788,0;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;2.6046,1,0;3.8948,-1.2688,0;5.4609,-5.6419,0;2.4931,-6.1378,0;
Duplicates	CHEMBL5191909_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191909_t0.sdf