CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102008_s0_p7 (2161)

Formula C₂₈H₃₀Cl₂N₅O₂

MW 539.48

InChIKey QTWWPQCPRVZKCB-SJAMLHIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.05

logP 4.8225

PSA 74.95

MR 151.563

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.5875

PM7_Total_Energy_ev -5891.44038

PM7_Electronic_Energy_ev -59221.60376

PM7_Dipole_Debye 19.46643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.802

PM7_LUMO_Energy_ev -3.902

PM7_COSMO_Area_square_ang 480.26

PM7_COSMO_Volue_cubic_ang 645.02

PM7_Electron_Affinity_ev 3.902

PM7_Ionization_Energy_ev 10.802

PM7_Energy_Gap_ev 6.9

PM7_Global_Hardness_ev 3.45

PM7_Global_Softness_ev 0.2898550724637681

PM7_Chemical_Potential_ev -7.352

PM7_Electronigativity_ev 7.352

PM7_Back_Donation_Energy_ev -0.8625

PM7_Electrophilicity_ev 7.833609275362319

OPENEYE_Name [(2~{R})-3-[4-[[4-(~{N}-benzyl-2,5-dichloro-anilino)pyrimidin-2-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium

SMILES c1ccc(cc1)CN(c2cc(ccc2Cl)Cl)c3ccnc(n3)Nc4ccc(cc4)OCC(C[NH+](C)C)O

Canonical_SMILES Clc1ccc(c(c1)N(c1ccnc(n1)Nc1ccc(cc1)OC[C@@H](C[NH+](C)C)O)Cc1ccccc1)Cl

InChI 1/C28H29Cl2N5O2/c1-34(2)18-23(36)19-37-24-11-9-22(10-12-24)32-28-31-15-14-27(33-28)35(17-20-6-4-3-5-7-20)26-16-21(29)8-13-25(26)30/h3-16,23,36H,17-19H2,1-2H3,(H,31,32,33)/p+1/fC28H30Cl2N5O2/h32,34H/q+1

InChI_3D 1S/C28H29Cl2N5O2/c1-34(2)18-23(36)19-37-24-11-9-22(10-12-24)32-28-31-15-14-27(33-28)35(17-20-6-4-3-5-7-20)26-16-21(29)8-13-25(26)30/h3-16,23,36H,17-19H2,1-2H3,(H,31,32,33)/p+1/t23-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,10,6,7,8,9,11,12,14,13,25,26,27,15,19,16,28,18,20,17,21,22,36,37,29,31,30,33,32,34,35/E:(1,2)(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;d12;d4s5;s6d7;s13;s8d9;s10d13;s11d17;s12;;;;s15;;;s26s27;s14d22;d21s22;s16s22;s17s21s25;s23s24s26;s28;s18s27;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s34;s33;/rC:-2.6057,-3.5028,0;-1.7411,-4.0053,0;-2.6086,-2.5028,0;-.8706,-3.5027,0;-1.7381,-2.0002,0;1.7391,3.0026,0;3.4741,2.9976,0;1.742,4.0078,0;3.477,4.0028,0;3.4744,-2.9924,0;2.6054,-3.4976,0;;2.6025,-1.4924,0;0,1.0051,0;-.8647,-2.4976,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.611,4.513,0;3.4685,-1.9924,0;1.7305,-3.0027,0;.8674,-.4976,0;1.7348,1.0051,0;-1.347,6.6584,0;-1.709,8.0255,0;.0014,-1.9976,0;.0201,7.0205,0;1.7493,6.0155,0;.8847,6.518,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;-.8445,7.523,0;1.3872,7.3826,0;2.6139,5.513,0;4.3331,-1.4899,0;.8659,-3.5053,0;-3.0387,-3.7528,0;-1.7418,-4.5053,0;-3.042,-2.2534,0;-.4383,-3.754,0;-1.7396,-1.5002,0;1.3057,2.7532,0;3.906,2.7457,0;1.309,4.2578,0;3.9115,4.2502,0;3.9085,-3.2405,0;2.6083,-3.9976,0;-.4327,-.2506,0;2.6017,-.9924,0;-.4337,1.2538,0;-1.7792,6.9097,0;-.9147,6.4072,0;-1.5982,6.2261,0;-1.9603,7.5932,0;-1.4578,8.4578,0;-2.1413,8.2767,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.2311,6.5882,0;.2714,7.4528,0;2.0005,6.4478,0;1.498,5.5832,0;.6335,6.0857,0;3.0346,1.2513,0;1.1385,7.8163,0;-.5932,7.9553,0;

Duplicates CHEMBL102008_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p7.sdf

Formula	C₂₈H₃₀Cl₂N₅O₂
MW	539.48
InChIKey	QTWWPQCPRVZKCB-SJAMLHIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.05
logP	4.8225
PSA	74.95
MR	151.563
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.5875
PM7_Total_Energy_ev	-5891.44038
PM7_Electronic_Energy_ev	-59221.60376
PM7_Dipole_Debye	19.46643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.802
PM7_LUMO_Energy_ev	-3.902
PM7_COSMO_Area_square_ang	480.26
PM7_COSMO_Volue_cubic_ang	645.02
PM7_Electron_Affinity_ev	3.902
PM7_Ionization_Energy_ev	10.802
PM7_Energy_Gap_ev	6.9
PM7_Global_Hardness_ev	3.45
PM7_Global_Softness_ev	0.2898550724637681
PM7_Chemical_Potential_ev	-7.352
PM7_Electronigativity_ev	7.352
PM7_Back_Donation_Energy_ev	-0.8625
PM7_Electrophilicity_ev	7.833609275362319
OPENEYE_Name	[(2~{R})-3-[4-[[4-(~{N}-benzyl-2,5-dichloro-anilino)pyrimidin-2-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)CN(c2cc(ccc2Cl)Cl)c3ccnc(n3)Nc4ccc(cc4)OCC(C[NH+](C)C)O
Canonical_SMILES	Clc1ccc(c(c1)N(c1ccnc(n1)Nc1ccc(cc1)OC[C@@H](C[NH+](C)C)O)Cc1ccccc1)Cl
InChI	1/C28H29Cl2N5O2/c1-34(2)18-23(36)19-37-24-11-9-22(10-12-24)32-28-31-15-14-27(33-28)35(17-20-6-4-3-5-7-20)26-16-21(29)8-13-25(26)30/h3-16,23,36H,17-19H2,1-2H3,(H,31,32,33)/p+1/fC28H30Cl2N5O2/h32,34H/q+1
InChI_3D	1S/C28H29Cl2N5O2/c1-34(2)18-23(36)19-37-24-11-9-22(10-12-24)32-28-31-15-14-27(33-28)35(17-20-6-4-3-5-7-20)26-16-21(29)8-13-25(26)30/h3-16,23,36H,17-19H2,1-2H3,(H,31,32,33)/p+1/t23-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,10,6,7,8,9,11,12,14,13,25,26,27,15,19,16,28,18,20,17,21,22,36,37,29,31,30,33,32,34,35/E:(1,2)(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;d12;d4s5;s6d7;s13;s8d9;s10d13;s11d17;s12;;;;s15;;;s26s27;s14d22;d21s22;s16s22;s17s21s25;s23s24s26;s28;s18s27;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s31;s34;s33;/rC:-2.6057,-3.5028,0;-1.7411,-4.0053,0;-2.6086,-2.5028,0;-.8706,-3.5027,0;-1.7381,-2.0002,0;1.7391,3.0026,0;3.4741,2.9976,0;1.742,4.0078,0;3.477,4.0028,0;3.4744,-2.9924,0;2.6054,-3.4976,0;;2.6025,-1.4924,0;0,1.0051,0;-.8647,-2.4976,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.611,4.513,0;3.4685,-1.9924,0;1.7305,-3.0027,0;.8674,-.4976,0;1.7348,1.0051,0;-1.347,6.6584,0;-1.709,8.0255,0;.0014,-1.9976,0;.0201,7.0205,0;1.7493,6.0155,0;.8847,6.518,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;-.8445,7.523,0;1.3872,7.3826,0;2.6139,5.513,0;4.3331,-1.4899,0;.8659,-3.5053,0;-3.0387,-3.7528,0;-1.7418,-4.5053,0;-3.042,-2.2534,0;-.4383,-3.754,0;-1.7396,-1.5002,0;1.3057,2.7532,0;3.906,2.7457,0;1.309,4.2578,0;3.9115,4.2502,0;3.9085,-3.2405,0;2.6083,-3.9976,0;-.4327,-.2506,0;2.6017,-.9924,0;-.4337,1.2538,0;-1.7792,6.9097,0;-.9147,6.4072,0;-1.5982,6.2261,0;-1.9603,7.5932,0;-1.4578,8.4578,0;-2.1413,8.2767,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.2311,6.5882,0;.2714,7.4528,0;2.0005,6.4478,0;1.498,5.5832,0;.6335,6.0857,0;3.0346,1.2513,0;1.1385,7.8163,0;-.5932,7.9553,0;
Duplicates	CHEMBL102008_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p7.sdf