CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187169 (2529065)

Formula C₂₅H₂₅ClN₆O₃S

MW 525.02

InChIKey ZXMBGVRPDJXORI-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.07

logP 4.8495

PSA 133.78

MR 146.513

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.99312

PM7_Total_Energy_ev -5853.73495

PM7_Electronic_Energy_ev -55428.993

PM7_Dipole_Debye 3.81766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 461.53

PM7_COSMO_Volue_cubic_ang 613.56

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 2.922938949897049

OPENEYE_Name ~{N}-[3-[[5-chloro-2-[4-(2-morpholino-2-oxo-ethyl)sulfanylanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3)SCC(=O)N4CCOCC4)Cl

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1Cl)Nc1ccc(cc1)SCC(=O)N1CCOCC1

InChI 1/C25H25ClN6O3S/c1-2-22(33)28-18-4-3-5-19(14-18)29-24-21(26)15-27-25(31-24)30-17-6-8-20(9-7-17)36-16-23(34)32-10-12-35-13-11-32/h2-9,14-15H,1,10-13,16H2,(H,28,33)(H2,27,29,30,31)/f/h28-30H

InChI_3D 1S/C25H25ClN6O3S/c1-2-22(33)28-18-4-3-5-19(14-18)29-24-21(26)15-27-25(31-24)30-17-6-8-20(9-7-17)36-16-23(34)32-10-12-35-13-11-32/h2-9,14-15H,1,10-13,16H2,(H,28,33)(H2,27,29,30,31)

AuxInfo 1/1/N:17,18,1,3,2,4,5,6,7,21,22,23,24,8,9,25,10,12,11,13,14,19,20,15,16,36,26,31,29,30,27,28,32,33,34,35/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s4d5;s2d8;d3s8;s6d7;d9;s14;;;d17;s18;;;;s21;s22;s20;s9d16;d15s16;s20s21s22;s11s15;s10s16;s12s19;d19;d20;s23s24;s13s25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:3.4684,-1.9951,0;2.6002,-1.4988,0;3.4699,-3.0003,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;1.7349,-3.0028,0;0,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.6031,-3.5092,0;2.611,4.513,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6075,-6.5092,0;1.7407,-6.0105,0;1.7393,-5.0105,0;4.3488,6.508,0;5.2076,5.0055,0;6.0794,6.5055,0;6.0766,4.5003,0;6.9485,6.0004,0;3.4813,6.0105,0;.8674,1.5126,0;1.7348,0,0;5.2134,6.0055,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6046,-4.5092,0;.8725,-4.5118,0;4.3517,7.508,0;6.9515,4.9952,0;2.6139,5.513,0;-.8653,-.5012,0;3.9007,-1.7438,0;2.5995,-.9988,0;3.904,-3.2484,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;1.3015,-3.2521,0;-.4337,1.2538,0;2.6082,-7.0092,0;3.0401,-6.2586,0;1.3081,-6.2611,0;4.7156,5.0947,0;5.0348,4.5363,0;6.4015,6.8879,0;5.7584,6.8888,0;5.7534,4.1189,0;6.3954,4.1151,0;7.441,5.9141,0;7.1199,6.4701,0;3.2326,6.4442,0;3.7301,5.5767,0;.4344,-1.7476,0;3.0346,1.2513,0;3.0379,-4.7586,0;

Duplicates CHEMBL5187169

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187169.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187169.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187169.sdf

Formula	C₂₅H₂₅ClN₆O₃S
MW	525.02
InChIKey	ZXMBGVRPDJXORI-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.07
logP	4.8495
PSA	133.78
MR	146.513
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.99312
PM7_Total_Energy_ev	-5853.73495
PM7_Electronic_Energy_ev	-55428.993
PM7_Dipole_Debye	3.81766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	461.53
PM7_COSMO_Volue_cubic_ang	613.56
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	2.922938949897049
OPENEYE_Name	~{N}-[3-[[5-chloro-2-[4-(2-morpholino-2-oxo-ethyl)sulfanylanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3)SCC(=O)N4CCOCC4)Cl
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1Cl)Nc1ccc(cc1)SCC(=O)N1CCOCC1
InChI	1/C25H25ClN6O3S/c1-2-22(33)28-18-4-3-5-19(14-18)29-24-21(26)15-27-25(31-24)30-17-6-8-20(9-7-17)36-16-23(34)32-10-12-35-13-11-32/h2-9,14-15H,1,10-13,16H2,(H,28,33)(H2,27,29,30,31)/f/h28-30H
InChI_3D	1S/C25H25ClN6O3S/c1-2-22(33)28-18-4-3-5-19(14-18)29-24-21(26)15-27-25(31-24)30-17-6-8-20(9-7-17)36-16-23(34)32-10-12-35-13-11-32/h2-9,14-15H,1,10-13,16H2,(H,28,33)(H2,27,29,30,31)
AuxInfo	1/1/N:17,18,1,3,2,4,5,6,7,21,22,23,24,8,9,25,10,12,11,13,14,19,20,15,16,36,26,31,29,30,27,28,32,33,34,35/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s4d5;s2d8;d3s8;s6d7;d9;s14;;;d17;s18;;;;s21;s22;s20;s9d16;d15s16;s20s21s22;s11s15;s10s16;s12s19;d19;d20;s23s24;s13s25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:3.4684,-1.9951,0;2.6002,-1.4988,0;3.4699,-3.0003,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;1.7349,-3.0028,0;0,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.6031,-3.5092,0;2.611,4.513,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6075,-6.5092,0;1.7407,-6.0105,0;1.7393,-5.0105,0;4.3488,6.508,0;5.2076,5.0055,0;6.0794,6.5055,0;6.0766,4.5003,0;6.9485,6.0004,0;3.4813,6.0105,0;.8674,1.5126,0;1.7348,0,0;5.2134,6.0055,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6046,-4.5092,0;.8725,-4.5118,0;4.3517,7.508,0;6.9515,4.9952,0;2.6139,5.513,0;-.8653,-.5012,0;3.9007,-1.7438,0;2.5995,-.9988,0;3.904,-3.2484,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;1.3015,-3.2521,0;-.4337,1.2538,0;2.6082,-7.0092,0;3.0401,-6.2586,0;1.3081,-6.2611,0;4.7156,5.0947,0;5.0348,4.5363,0;6.4015,6.8879,0;5.7584,6.8888,0;5.7534,4.1189,0;6.3954,4.1151,0;7.441,5.9141,0;7.1199,6.4701,0;3.2326,6.4442,0;3.7301,5.5767,0;.4344,-1.7476,0;3.0346,1.2513,0;3.0379,-4.7586,0;
Duplicates	CHEMBL5187169
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187169.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187169.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187169.sdf