CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195974_p7 (2538726)

Formula C₂₆H₃₃ClN₅O₃S₂

MW 563.15

InChIKey PMBCLDFTVJJLSN-IZAWNLSANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 6.9926

PSA 131.33

MR 156.145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.2121

PM7_Total_Energy_ev -6069.01357

PM7_Electronic_Energy_ev -57705.79256

PM7_Dipole_Debye 36.93649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.461

PM7_LUMO_Energy_ev -4.105

PM7_COSMO_Area_square_ang 539.3

PM7_COSMO_Volue_cubic_ang 659.59

PM7_Electron_Affinity_ev 4.105

PM7_Ionization_Energy_ev 10.461

PM7_Energy_Gap_ev 6.356

PM7_Global_Hardness_ev 3.178

PM7_Global_Softness_ev 0.3146633102580239

PM7_Chemical_Potential_ev -7.283

PM7_Electronigativity_ev 7.283

PM7_Back_Donation_Energy_ev -0.7945

PM7_Electrophilicity_ev 8.345199653870358

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)SCCC[NH+]4CCOCC4)Cl)S(=O)(=O)C(C)C

Canonical_SMILES Clc1cnc(nc1Nc1ccccc1S(=O)(=O)C(C)C)Nc1ccc(cc1)SCCC[NH+]1CCOCC1

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)/p+1/fC26H33ClN5O3S2/h29-30,32H/q+1

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)/p+1

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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;7.7203,8.0431,0;6.0922,8.6428,0;8.0678,8.9863,0;6.4397,9.586,0;-.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;6.7343,7.8761,0;.8674,-1.4976,0;2.6023,1.5026,0;.3634,-2.6407,0;1.3685,-4.3698,0;7.4292,9.7626,0;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;7.7174,7.5431,0;8.2123,7.9539,0;5.66,8.894,0;5.7701,8.2604,0;8.4993,8.7338,0;8.3921,9.3668,0;6.4397,10.086,0;5.9474,9.6738,0;-.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;6.9031,7.4054,0;

Duplicates CHEMBL5195974_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p7.sdf

Formula	C₂₆H₃₃ClN₅O₃S₂
MW	563.15
InChIKey	PMBCLDFTVJJLSN-IZAWNLSANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	6.9926
PSA	131.33
MR	156.145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.2121
PM7_Total_Energy_ev	-6069.01357
PM7_Electronic_Energy_ev	-57705.79256
PM7_Dipole_Debye	36.93649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.461
PM7_LUMO_Energy_ev	-4.105
PM7_COSMO_Area_square_ang	539.3
PM7_COSMO_Volue_cubic_ang	659.59
PM7_Electron_Affinity_ev	4.105
PM7_Ionization_Energy_ev	10.461
PM7_Energy_Gap_ev	6.356
PM7_Global_Hardness_ev	3.178
PM7_Global_Softness_ev	0.3146633102580239
PM7_Chemical_Potential_ev	-7.283
PM7_Electronigativity_ev	7.283
PM7_Back_Donation_Energy_ev	-0.7945
PM7_Electrophilicity_ev	8.345199653870358
OPENEYE_Name	5-chloro-~{N}4-(2-isopropylsulfonylphenyl)-~{N}2-[4-(3-morpholin-4-ium-4-ylpropylsulfanyl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)SCCC[NH+]4CCOCC4)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	Clc1cnc(nc1Nc1ccccc1S(=O)(=O)C(C)C)Nc1ccc(cc1)SCCC[NH+]1CCOCC1
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)/p+1/fC26H33ClN5O3S2/h29-30,32H/q+1
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)/p+1
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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;7.7203,8.0431,0;6.0922,8.6428,0;8.0678,8.9863,0;6.4397,9.586,0;-.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;6.7343,7.8761,0;.8674,-1.4976,0;2.6023,1.5026,0;.3634,-2.6407,0;1.3685,-4.3698,0;7.4292,9.7626,0;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;7.7174,7.5431,0;8.2123,7.9539,0;5.66,8.894,0;5.7701,8.2604,0;8.4993,8.7338,0;8.3921,9.3668,0;6.4397,10.086,0;5.9474,9.6738,0;-.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;6.9031,7.4054,0;
Duplicates	CHEMBL5195974_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195974_p7.sdf