CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188261 (2530227)

Formula C₂₂H₂₅N₅O₅S

MW 471.53

InChIKey SRUPJGMACABRHF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 4.1493

PSA 141.64

MR 122.099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.98505

PM7_Total_Energy_ev -5622.6209

PM7_Electronic_Energy_ev -46925.27779

PM7_Dipole_Debye 3.58016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 471.17

PM7_COSMO_Volue_cubic_ang 538.59

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 3.404555498193082

OPENEYE_Name ~{N}-(1,1-dimethyl-2-methylsulfonyl-ethyl)-2-[5-[(3-ethoxy-2-pyridyl)oxy]-3-pyridyl]pyrimidine-5-carboxamide

SMILES c1cc(c(nc1)Oc2cc(cnc2)c3ncc(cn3)C(=O)NC(C)(C)CS(=O)(=O)C)OCC

Canonical_SMILES CCOc1cccnc1Oc1cncc(c1)c1ncc(cn1)C(=O)NC(CS(=O)(=O)C)(C)C

InChI 1/C22H25N5O5S/c1-5-31-18-7-6-8-24-21(18)32-17-9-15(10-23-13-17)19-25-11-16(12-26-19)20(28)27-22(2,3)14-33(4,29)30/h6-13H,5,14H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H25N5O5S/c1-5-31-18-7-6-8-24-21(18)32-17-9-15(10-23-13-17)19-25-11-16(12-26-19)20(28)27-22(2,3)14-33(4,29)30/h6-13H,5,14H2,1-4H3,(H,27,28)

AuxInfo 1/1/N:16,17,18,19,20,1,2,4,3,5,6,7,8,21,9,10,12,11,14,15,13,22,23,24,25,26,27,28,29,30,32,31,33/E:(2,3)(11,12)(25,26)(29,30)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;d3s5;d6s7;s2;s3d8;d11;s9;s10;;;;;s16;;s17s18s21;d5s8;d4s13;s6d14;d7s14;s15s22;d15;;;s12s13;s11s20;s19s21d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s27;/rC:-.8675,.4975,0;;4.1184,2.3669,0;-.8675,1.5027,0;4.9837,.8629,0;6.723,3.8679,0;7.5863,2.3628,0;3.2487,.8655,0;4.9852,1.8681,0;7.592,3.3627,0;.8675,.4975,0;3.2502,1.8707,0;.8675,1.5027,0;5.8512,2.368,0;8.4602,3.859,0;2.3789,-2.3797,0;11.0604,4.3478,0;9.6959,4.7197,0;10.3165,1.6189,0;2.3803,-1.3797,0;10.6885,2.9833,0;10.1922,3.8515,0;4.1154,.3565,0;0,2.0104,0;5.8484,3.373,0;6.7202,1.8629,0;9.324,3.3553,0;8.4645,4.859,0;12.0529,2.6114,0;11.681,1.247,0;2.3856,2.3732,0;2.3818,-.3797,0;11.1847,2.1152,0;-1.3001,.2469,0;0,-.5,0;4.1192,2.8669,0;-1.3012,1.7514,0;5.417,.6135,0;6.7259,4.3678,0;8.0186,2.1115,0;2.8145,.6174,0;1.8789,-2.379,0;2.8789,-2.3804,0;2.3781,-2.8797,0;11.3085,3.9137,0;10.8122,4.7819,0;11.4945,4.5959,0;10.13,4.9678,0;9.4478,5.1538,0;9.2619,4.4716,0;10.0684,2.053,0;10.5647,1.1848,0;9.8824,1.3708,0;2.8803,-1.3804,0;1.8803,-1.379,0;10.2544,2.7352,0;11.1225,3.2315,0;9.3219,2.8553,0;

Duplicates CHEMBL5188261

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188261.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188261.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188261.sdf

Formula	C₂₂H₂₅N₅O₅S
MW	471.53
InChIKey	SRUPJGMACABRHF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	4.1493
PSA	141.64
MR	122.099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.98505
PM7_Total_Energy_ev	-5622.6209
PM7_Electronic_Energy_ev	-46925.27779
PM7_Dipole_Debye	3.58016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	471.17
PM7_COSMO_Volue_cubic_ang	538.59
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	3.404555498193082
OPENEYE_Name	~{N}-(1,1-dimethyl-2-methylsulfonyl-ethyl)-2-[5-[(3-ethoxy-2-pyridyl)oxy]-3-pyridyl]pyrimidine-5-carboxamide
SMILES	c1cc(c(nc1)Oc2cc(cnc2)c3ncc(cn3)C(=O)NC(C)(C)CS(=O)(=O)C)OCC
Canonical_SMILES	CCOc1cccnc1Oc1cncc(c1)c1ncc(cn1)C(=O)NC(CS(=O)(=O)C)(C)C
InChI	1/C22H25N5O5S/c1-5-31-18-7-6-8-24-21(18)32-17-9-15(10-23-13-17)19-25-11-16(12-26-19)20(28)27-22(2,3)14-33(4,29)30/h6-13H,5,14H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H25N5O5S/c1-5-31-18-7-6-8-24-21(18)32-17-9-15(10-23-13-17)19-25-11-16(12-26-19)20(28)27-22(2,3)14-33(4,29)30/h6-13H,5,14H2,1-4H3,(H,27,28)
AuxInfo	1/1/N:16,17,18,19,20,1,2,4,3,5,6,7,8,21,9,10,12,11,14,15,13,22,23,24,25,26,27,28,29,30,32,31,33/E:(2,3)(11,12)(25,26)(29,30)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;d3s5;d6s7;s2;s3d8;d11;s9;s10;;;;;s16;;s17s18s21;d5s8;d4s13;s6d14;d7s14;s15s22;d15;;;s12s13;s11s20;s19s21d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s27;/rC:-.8675,.4975,0;;4.1184,2.3669,0;-.8675,1.5027,0;4.9837,.8629,0;6.723,3.8679,0;7.5863,2.3628,0;3.2487,.8655,0;4.9852,1.8681,0;7.592,3.3627,0;.8675,.4975,0;3.2502,1.8707,0;.8675,1.5027,0;5.8512,2.368,0;8.4602,3.859,0;2.3789,-2.3797,0;11.0604,4.3478,0;9.6959,4.7197,0;10.3165,1.6189,0;2.3803,-1.3797,0;10.6885,2.9833,0;10.1922,3.8515,0;4.1154,.3565,0;0,2.0104,0;5.8484,3.373,0;6.7202,1.8629,0;9.324,3.3553,0;8.4645,4.859,0;12.0529,2.6114,0;11.681,1.247,0;2.3856,2.3732,0;2.3818,-.3797,0;11.1847,2.1152,0;-1.3001,.2469,0;0,-.5,0;4.1192,2.8669,0;-1.3012,1.7514,0;5.417,.6135,0;6.7259,4.3678,0;8.0186,2.1115,0;2.8145,.6174,0;1.8789,-2.379,0;2.8789,-2.3804,0;2.3781,-2.8797,0;11.3085,3.9137,0;10.8122,4.7819,0;11.4945,4.5959,0;10.13,4.9678,0;9.4478,5.1538,0;9.2619,4.4716,0;10.0684,2.053,0;10.5647,1.1848,0;9.8824,1.3708,0;2.8803,-1.3804,0;1.8803,-1.379,0;10.2544,2.7352,0;11.1225,3.2315,0;9.3219,2.8553,0;
Duplicates	CHEMBL5188261
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188261.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188261.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188261.sdf