CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195974_p0 (2538725)

Formula C₂₆H₃₂ClN₅O₃S₂

MW 562.14

InChIKey PMBCLDFTVJJLSN-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 6.7784

PSA 130.13

MR 155.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.64766

PM7_Total_Energy_ev -6061.95287

PM7_Electronic_Energy_ev -58704.11305

PM7_Dipole_Debye 5.76951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 534.08

PM7_COSMO_Volue_cubic_ang 658.74

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 2.9839702058504876

OPENEYE_Name 5-chloro-~{N}4-(2-isopropylsulfonylphenyl)-~{N}2-[4-(3-morpholinopropylsulfanyl)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)SCCCN4CCOCC4)Cl)S(=O)(=O)C(C)C

Canonical_SMILES Clc1cnc(nc1Nc1ccccc1S(=O)(=O)C(C)C)Nc1ccc(cc1)SCCCN1CCOCC1

InChI 1/C26H32ClN5O3S2/c1-19(2)37(33,34)24-7-4-3-6-23(24)30-25-22(27)18-28-26(31-25)29-20-8-10-21(11-9-20)36-17-5-12-32-13-15-35-16-14-32/h3-4,6-11,18-19H,5,12-17H2,1-2H3,(H2,28,29,30,31)/f/h29-30H

InChI_3D 1S/C26H32ClN5O3S2/c1-19(2)37(33,34)24-7-4-3-6-23(24)30-25-22(27)18-28-26(31-25)29-20-8-10-21(11-9-20)36-17-5-12-32-13-15-35-16-14-32/h3-4,6-11,18-19H,5,12-17H2,1-2H3,(H2,28,29,30,31)

AuxInfo 1/1/N:21,22,1,2,23,3,8,4,5,6,7,24,17,18,19,20,25,9,26,10,12,14,11,13,15,16,37,27,31,30,28,29,32,33,34,35,36/E:(1,2)(8,9)(10,11)(13,14)(15,16)(33,34)/F:m/E:m/CRV:37.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;d3;s6d7;d8s11;d9;s14;;;;s17;s18;;;;s23;s23;s21s22;s9d16;d15s16;s17s18s24;s11s15;s10s16;;;s19s20;s12s25;s13s26d32d33;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.611,4.513,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;6.9469,6.9979,0;6.0837,8.503,0;7.8188,7.498,0;6.9557,9.0031,0;-.8632,-4.5104,0;.5039,-4.8724,0;4.3488,6.508,0;5.2163,7.0055,0;3.4813,6.0105,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;6.0837,7.503,0;.8674,-1.4976,0;2.6023,1.5026,0;.3634,-2.6407,0;1.3685,-4.3698,0;7.8277,8.5031,0;2.6139,5.513,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;2.6083,-3.9976,0;-.4337,1.2538,0;6.6236,6.6165,0;7.2668,6.6137,0;5.9136,8.9732,0;5.5912,8.4166,0;7.9876,7.0273,0;8.3118,7.5815,0;7.2767,9.3864,0;6.6346,9.3864,0;-.6119,-4.9427,0;-1.1145,-4.0781,0;-1.2955,-4.7617,0;.0716,-5.1237,0;.9362,-4.6211,0;.7552,-5.3047,0;4.1,6.9417,0;4.5975,6.0742,0;5.465,6.5717,0;4.9675,7.4392,0;3.2326,6.4442,0;3.7301,5.5767,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5195974_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p0.sdf

Formula	C₂₆H₃₂ClN₅O₃S₂
MW	562.14
InChIKey	PMBCLDFTVJJLSN-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	6.7784
PSA	130.13
MR	155.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.64766
PM7_Total_Energy_ev	-6061.95287
PM7_Electronic_Energy_ev	-58704.11305
PM7_Dipole_Debye	5.76951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	534.08
PM7_COSMO_Volue_cubic_ang	658.74
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	2.9839702058504876
OPENEYE_Name	5-chloro-~{N}4-(2-isopropylsulfonylphenyl)-~{N}2-[4-(3-morpholinopropylsulfanyl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)SCCCN4CCOCC4)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	Clc1cnc(nc1Nc1ccccc1S(=O)(=O)C(C)C)Nc1ccc(cc1)SCCCN1CCOCC1
InChI	1/C26H32ClN5O3S2/c1-19(2)37(33,34)24-7-4-3-6-23(24)30-25-22(27)18-28-26(31-25)29-20-8-10-21(11-9-20)36-17-5-12-32-13-15-35-16-14-32/h3-4,6-11,18-19H,5,12-17H2,1-2H3,(H2,28,29,30,31)/f/h29-30H
InChI_3D	1S/C26H32ClN5O3S2/c1-19(2)37(33,34)24-7-4-3-6-23(24)30-25-22(27)18-28-26(31-25)29-20-8-10-21(11-9-20)36-17-5-12-32-13-15-35-16-14-32/h3-4,6-11,18-19H,5,12-17H2,1-2H3,(H2,28,29,30,31)
AuxInfo	1/1/N:21,22,1,2,23,3,8,4,5,6,7,24,17,18,19,20,25,9,26,10,12,14,11,13,15,16,37,27,31,30,28,29,32,33,34,35,36/E:(1,2)(8,9)(10,11)(13,14)(15,16)(33,34)/F:m/E:m/CRV:37.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;s4d5;d3;s6d7;d8s11;d9;s14;;;;s17;s18;;;;s23;s23;s21s22;s9d16;d15s16;s17s18s24;s11s15;s10s16;;;s19s20;s12s25;s13s26d32d33;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;2.6054,-3.4976,0;0,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.611,4.513,0;1.7305,-3.0027,0;;.8674,-.4976,0;1.7348,1.0051,0;6.9469,6.9979,0;6.0837,8.503,0;7.8188,7.498,0;6.9557,9.0031,0;-.8632,-4.5104,0;.5039,-4.8724,0;4.3488,6.508,0;5.2163,7.0055,0;3.4813,6.0105,0;.0014,-4.0078,0;.8674,1.5126,0;1.7348,0,0;6.0837,7.503,0;.8674,-1.4976,0;2.6023,1.5026,0;.3634,-2.6407,0;1.3685,-4.3698,0;7.8277,8.5031,0;2.6139,5.513,0;.8659,-3.5053,0;-.8653,-.5012,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;2.6083,-3.9976,0;-.4337,1.2538,0;6.6236,6.6165,0;7.2668,6.6137,0;5.9136,8.9732,0;5.5912,8.4166,0;7.9876,7.0273,0;8.3118,7.5815,0;7.2767,9.3864,0;6.6346,9.3864,0;-.6119,-4.9427,0;-1.1145,-4.0781,0;-1.2955,-4.7617,0;.0716,-5.1237,0;.9362,-4.6211,0;.7552,-5.3047,0;4.1,6.9417,0;4.5975,6.0742,0;5.465,6.5717,0;4.9675,7.4392,0;3.2326,6.4442,0;3.7301,5.5767,0;-.2499,-3.5756,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5195974_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p0.sdf