CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196177 (2538932)

Formula C₂₅H₃₁ClN₅O₆PS

MW 596.04

InChIKey RLYCEWCQGDKGOQ-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.92

logP 7.3037

PSA 166.8

MR 153.212

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.80553

PM7_Total_Energy_ev -6812.80617

PM7_Electronic_Energy_ev -63793.74863

PM7_Dipole_Debye 8.67115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 550.94

PM7_COSMO_Volue_cubic_ang 678.86

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 2.79749929784673

OPENEYE_Name ~{N}-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphoryl-acetamide

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)CP(=O)(OCC)OCC)Cl)S(=O)(=O)C(C)C

Canonical_SMILES CCOP(=O)(CC(=O)Nc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)OCC

InChI 1/C25H31ClN5O6PS/c1-5-36-38(33,37-6-2)16-23(32)28-18-11-13-19(14-12-18)29-25-27-15-20(26)24(31-25)30-21-9-7-8-10-22(21)39(34,35)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,28,32)(H2,27,29,30,31)/f/h28-30H

InChI_3D 1S/C25H31ClN5O6PS/c1-5-36-38(33,37-6-2)16-23(32)28-18-11-13-19(14-12-18)29-25-27-15-20(26)24(31-25)30-21-9-7-8-10-22(21)39(34,35)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,28,32)(H2,27,29,30,31)

AuxInfo 1/1/N:18,19,20,21,23,24,1,2,3,8,6,7,4,5,9,22,25,11,10,14,12,13,17,15,16,39,26,30,29,28,27,31,32,33,34,35,36,37,38/E:(1,2)(3,4)(5,6)(11,12)(13,14)(34,35)(36,37)/F:m/E:m/CRV:39.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOPSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;;s17;s18;s19;s20s21;s9d16;d15s16;s12s15;s10s16;s11s17;d17;;;;s23;s24;s22d32s35s36;s13s25d33d34;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:3.4685,-2.7424,0;3.4744,-3.7424,0;2.6025,-2.2424,0;4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;2.6054,-4.2476,0;0,1.0051,0;3.4668,1.0001,0;5.205,-.0101,0;1.7334,-2.7476,0;1.7305,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;6.937,-.0151,0;7.1587,-3.6139,0;11.2599,-2.5276,0;-.8632,-5.2604,0;.5039,-5.6224,0;7.8016,-.5176,0;7.6612,-2.7493,0;10.3953,-2.0251,0;.0014,-4.7578,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;2.6023,1.5026,0;6.0696,-.5126,0;6.9399,.9849,0;9.1687,-.1556,0;.3634,-3.3907,0;1.3685,-5.1198,0;8.1637,-1.8847,0;9.5308,-1.5226,0;8.6662,-1.0201,0;.8659,-4.2553,0;-.8653,-.5012,0;3.9008,-2.4911,0;3.9085,-3.9905,0;2.6017,-1.7424,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;2.6083,-4.7476,0;-.4337,1.2538,0;7.591,-3.8651,0;6.7264,-3.3626,0;6.9074,-4.0462,0;11.5112,-2.0954,0;11.0087,-2.9599,0;11.6922,-2.7789,0;-.6119,-5.6927,0;-1.1145,-4.8281,0;-1.2955,-5.5117,0;.0716,-5.8737,0;.9362,-5.3711,0;.7552,-6.0547,0;7.5504,-.9499,0;8.0529,-.0854,0;7.2289,-2.498,0;8.0935,-3.0005,0;10.1441,-2.4574,0;10.6466,-1.5929,0;-.2499,-4.3256,0;.4344,-2.4976,0;2.6037,2.0026,0;6.0681,-1.0126,0;

Duplicates CHEMBL5196177

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196177.sdf

Formula	C₂₅H₃₁ClN₅O₆PS
MW	596.04
InChIKey	RLYCEWCQGDKGOQ-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.92
logP	7.3037
PSA	166.8
MR	153.212
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.80553
PM7_Total_Energy_ev	-6812.80617
PM7_Electronic_Energy_ev	-63793.74863
PM7_Dipole_Debye	8.67115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	550.94
PM7_COSMO_Volue_cubic_ang	678.86
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	2.79749929784673
OPENEYE_Name	~{N}-[4-[[5-chloro-4-(2-isopropylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphoryl-acetamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)NC(=O)CP(=O)(OCC)OCC)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CCOP(=O)(CC(=O)Nc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)OCC
InChI	1/C25H31ClN5O6PS/c1-5-36-38(33,37-6-2)16-23(32)28-18-11-13-19(14-12-18)29-25-27-15-20(26)24(31-25)30-21-9-7-8-10-22(21)39(34,35)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,28,32)(H2,27,29,30,31)/f/h28-30H
InChI_3D	1S/C25H31ClN5O6PS/c1-5-36-38(33,37-6-2)16-23(32)28-18-11-13-19(14-12-18)29-25-27-15-20(26)24(31-25)30-21-9-7-8-10-22(21)39(34,35)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,28,32)(H2,27,29,30,31)
AuxInfo	1/1/N:18,19,20,21,23,24,1,2,3,8,6,7,4,5,9,22,25,11,10,14,12,13,17,15,16,39,26,30,29,28,27,31,32,33,34,35,36,37,38/E:(1,2)(3,4)(5,6)(11,12)(13,14)(34,35)(36,37)/F:m/E:m/CRV:39.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOPSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;s6d7;d3;d8s12;d9;s14;;;;;;;s17;s18;s19;s20s21;s9d16;d15s16;s12s15;s10s16;s11s17;d17;;;;s23;s24;s22d32s35s36;s13s25d33d34;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:3.4685,-2.7424,0;3.4744,-3.7424,0;2.6025,-2.2424,0;4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;2.6054,-4.2476,0;0,1.0051,0;3.4668,1.0001,0;5.205,-.0101,0;1.7334,-2.7476,0;1.7305,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;6.937,-.0151,0;7.1587,-3.6139,0;11.2599,-2.5276,0;-.8632,-5.2604,0;.5039,-5.6224,0;7.8016,-.5176,0;7.6612,-2.7493,0;10.3953,-2.0251,0;.0014,-4.7578,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;2.6023,1.5026,0;6.0696,-.5126,0;6.9399,.9849,0;9.1687,-.1556,0;.3634,-3.3907,0;1.3685,-5.1198,0;8.1637,-1.8847,0;9.5308,-1.5226,0;8.6662,-1.0201,0;.8659,-4.2553,0;-.8653,-.5012,0;3.9008,-2.4911,0;3.9085,-3.9905,0;2.6017,-1.7424,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;2.6083,-4.7476,0;-.4337,1.2538,0;7.591,-3.8651,0;6.7264,-3.3626,0;6.9074,-4.0462,0;11.5112,-2.0954,0;11.0087,-2.9599,0;11.6922,-2.7789,0;-.6119,-5.6927,0;-1.1145,-4.8281,0;-1.2955,-5.5117,0;.0716,-5.8737,0;.9362,-5.3711,0;.7552,-6.0547,0;7.5504,-.9499,0;8.0529,-.0854,0;7.2289,-2.498,0;8.0935,-3.0005,0;10.1441,-2.4574,0;10.6466,-1.5929,0;-.2499,-4.3256,0;.4344,-2.4976,0;2.6037,2.0026,0;6.0681,-1.0126,0;
Duplicates	CHEMBL5196177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196177.sdf