CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102008_s0_p0 (2160)

Formula C₂₈H₂₉Cl₂N₅O₂

MW 538.48

InChIKey QTWWPQCPRVZKCB-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.05

logP 6.2396

PSA 73.75

MR 150.306

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.43664

PM7_Total_Energy_ev -5884.15266

PM7_Electronic_Energy_ev -57439.31413

PM7_Dipole_Debye 5.11982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 499.19

PM7_COSMO_Volue_cubic_ang 649.53

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 2.789307734204793

OPENEYE_Name (2~{R})-1-[4-[[4-(~{N}-benzyl-2,5-dichloro-anilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

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

Canonical_SMILES CN(C[C@H](COc1ccc(cc1)Nc1nccc(n1)N(c1cc(Cl)ccc1Cl)Cc1ccccc1)O)C

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)/f/h32H

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)/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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3405,-3.5028,0;3.4759,-4.0053,0;4.3434,-2.5028,0;2.6054,-3.5027,0;3.4729,-2.0002,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-2.3891,-3.3674,0;-1.5201,-3.8726,0;;-1.5172,-1.8674,0;0,1.0051,0;2.5994,-2.4976,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-2.3833,-2.3674,0;-.6452,-3.3777,0;.8674,-.4976,0;1.7348,1.0051,0;5.839,-5.387,0;7.571,-5.392,0;1.7334,-1.9976,0;6.7093,-3.8895,0;6.7151,-1.8895,0;6.7122,-2.8895,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.7064,-4.8895,0;7.7122,-2.8924,0;6.718,-.8895,0;-3.2478,-1.8649,0;.2194,-3.8803,0;4.7735,-3.7528,0;3.4766,-4.5053,0;4.7768,-2.2534,0;2.1731,-3.754,0;3.4744,-1.5002,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-2.8232,-3.6155,0;-1.523,-4.3726,0;-.4327,-.2506,0;-1.5164,-1.3674,0;-.4337,1.2538,0;5.5902,-4.9533,0;6.0877,-5.8207,0;5.4052,-5.6357,0;7.3198,-5.8243,0;7.8223,-4.9597,0;8.0033,-5.6432,0;1.4834,-2.4306,0;1.9834,-1.5646,0;6.2093,-3.8881,0;7.2093,-3.8909,0;7.2151,-1.8909,0;6.2151,-1.8881,0;6.2122,-2.8881,0;2.6037,2.0026,0;7.961,-3.3261,0;

Duplicates CHEMBL102008_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p0.sdf

Formula	C₂₈H₂₉Cl₂N₅O₂
MW	538.48
InChIKey	QTWWPQCPRVZKCB-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.05
logP	6.2396
PSA	73.75
MR	150.306
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.43664
PM7_Total_Energy_ev	-5884.15266
PM7_Electronic_Energy_ev	-57439.31413
PM7_Dipole_Debye	5.11982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	499.19
PM7_COSMO_Volue_cubic_ang	649.53
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	2.789307734204793
OPENEYE_Name	(2~{R})-1-[4-[[4-(~{N}-benzyl-2,5-dichloro-anilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILES	c1ccc(cc1)CN(c2cc(ccc2Cl)Cl)c3ccnc(n3)Nc4ccc(cc4)OCC(CN(C)C)O
Canonical_SMILES	CN(C[C@H](COc1ccc(cc1)Nc1nccc(n1)N(c1cc(Cl)ccc1Cl)Cc1ccccc1)O)C
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)/f/h32H
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)/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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.3405,-3.5028,0;3.4759,-4.0053,0;4.3434,-2.5028,0;2.6054,-3.5027,0;3.4729,-2.0002,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-2.3891,-3.3674,0;-1.5201,-3.8726,0;;-1.5172,-1.8674,0;0,1.0051,0;2.5994,-2.4976,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-2.3833,-2.3674,0;-.6452,-3.3777,0;.8674,-.4976,0;1.7348,1.0051,0;5.839,-5.387,0;7.571,-5.392,0;1.7334,-1.9976,0;6.7093,-3.8895,0;6.7151,-1.8895,0;6.7122,-2.8895,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.7064,-4.8895,0;7.7122,-2.8924,0;6.718,-.8895,0;-3.2478,-1.8649,0;.2194,-3.8803,0;4.7735,-3.7528,0;3.4766,-4.5053,0;4.7768,-2.2534,0;2.1731,-3.754,0;3.4744,-1.5002,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-2.8232,-3.6155,0;-1.523,-4.3726,0;-.4327,-.2506,0;-1.5164,-1.3674,0;-.4337,1.2538,0;5.5902,-4.9533,0;6.0877,-5.8207,0;5.4052,-5.6357,0;7.3198,-5.8243,0;7.8223,-4.9597,0;8.0033,-5.6432,0;1.4834,-2.4306,0;1.9834,-1.5646,0;6.2093,-3.8881,0;7.2093,-3.8909,0;7.2151,-1.8909,0;6.2151,-1.8881,0;6.2122,-2.8881,0;2.6037,2.0026,0;7.961,-3.3261,0;
Duplicates	CHEMBL102008_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102008_s0_p0.sdf