CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101156_s0_p7 (1238)

Formula C₂₄H₂₇Cl₂N₆O₂

MW 502.42

InChIKey HUUHWIKDYLSDJJ-CFZGRYNYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.04

logP 3.53598

PSA 98.74

MR 136.439

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.10754

PM7_Total_Energy_ev -5546.08872

PM7_Electronic_Energy_ev -51848.72302

PM7_Dipole_Debye 17.44202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.68

PM7_LUMO_Energy_ev -3.411

PM7_COSMO_Area_square_ang 460.65

PM7_COSMO_Volue_cubic_ang 597.83

PM7_Electron_Affinity_ev 3.411

PM7_Ionization_Energy_ev 10.68

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -7.0455

PM7_Electronigativity_ev 7.0455

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 6.82887195625258

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

SMILES C(#N)CCN(c1cc(ccc1Cl)Cl)c2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O

Canonical_SMILES N#CCCN(c1cc(Cl)ccc1Cl)c1ccnc(n1)Nc1ccc(cc1)OC[C@@H](C[NH+](C)C)O

InChI 1/C24H26Cl2N6O2/c1-31(2)15-19(33)16-34-20-7-5-18(6-8-20)29-24-28-12-10-23(30-24)32(13-3-11-27)22-14-17(25)4-9-21(22)26/h4-10,12,14,19,33H,3,13,15-16H2,1-2H3,(H,28,29,30)/p+1/fC24H27Cl2N6O2/h29,31H/q+1

InChI_3D 1S/C24H26Cl2N6O2/c1-31(2)15-19(33)16-34-20-7-5-18(6-8-20)29-24-28-12-10-23(30-24)32(13-3-11-27)22-14-17(25)4-9-21(22)26/h4-10,12,14,19,33H,3,13,15-16H2,1-2H3,(H,28,29,30)/p+1/t19-/m1/s1

AuxInfo 1/1/N:18,19,20,6,2,3,4,5,7,8,1,10,21,9,22,23,14,11,24,13,15,12,16,17,33,34,25,26,28,27,30,29,31,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;d8;s2d3;s9;s4d5;s6d9;s7d12;s8;;;;s1;s20;;;s22s23;t1;s10d17;d16s17;s11s17;s12s16s21;s18s19s22;s24;s13s23;s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s31;s30;/rC:3.4655,-2.9976,0;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;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;9.0696,-.5213,0;10.0667,-1.5242,0;2.5994,-2.4976,0;1.7334,-1.9976,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;4.3315,-3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;9.0667,-1.5213,0;7.0696,-.5155,0;6.0696,-.5126,0;-3.2478,-1.8649,0;.2194,-3.8803,0;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;8.5696,-.5199,0;9.5696,-.5227,0;9.071,-.0213,0;10.0681,-1.0242,0;10.0652,-2.0242,0;10.5667,-1.5256,0;2.3494,-2.9306,0;2.8494,-2.0646,0;1.4834,-2.4306,0;1.9834,-1.5646,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0652,-2.0213,0;

Duplicates CHEMBL101156_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p7.sdf

Formula	C₂₄H₂₇Cl₂N₆O₂
MW	502.42
InChIKey	HUUHWIKDYLSDJJ-CFZGRYNYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.04
logP	3.53598
PSA	98.74
MR	136.439
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.10754
PM7_Total_Energy_ev	-5546.08872
PM7_Electronic_Energy_ev	-51848.72302
PM7_Dipole_Debye	17.44202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.68
PM7_LUMO_Energy_ev	-3.411
PM7_COSMO_Area_square_ang	460.65
PM7_COSMO_Volue_cubic_ang	597.83
PM7_Electron_Affinity_ev	3.411
PM7_Ionization_Energy_ev	10.68
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-7.0455
PM7_Electronigativity_ev	7.0455
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	6.82887195625258
OPENEYE_Name	[(2~{R})-3-[4-[[4-[2,5-dichloro-~{N}-(2-cyanoethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	C(#N)CCN(c1cc(ccc1Cl)Cl)c2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O
Canonical_SMILES	N#CCCN(c1cc(Cl)ccc1Cl)c1ccnc(n1)Nc1ccc(cc1)OC[C@@H](C[NH+](C)C)O
InChI	1/C24H26Cl2N6O2/c1-31(2)15-19(33)16-34-20-7-5-18(6-8-20)29-24-28-12-10-23(30-24)32(13-3-11-27)22-14-17(25)4-9-21(22)26/h4-10,12,14,19,33H,3,13,15-16H2,1-2H3,(H,28,29,30)/p+1/fC24H27Cl2N6O2/h29,31H/q+1
InChI_3D	1S/C24H26Cl2N6O2/c1-31(2)15-19(33)16-34-20-7-5-18(6-8-20)29-24-28-12-10-23(30-24)32(13-3-11-27)22-14-17(25)4-9-21(22)26/h4-10,12,14,19,33H,3,13,15-16H2,1-2H3,(H,28,29,30)/p+1/t19-/m1/s1
AuxInfo	1/1/N:18,19,20,6,2,3,4,5,7,8,1,10,21,9,22,23,14,11,24,13,15,12,16,17,33,34,25,26,28,27,30,29,31,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;d8;s2d3;s9;s4d5;s6d9;s7d12;s8;;;;s1;s20;;;s22s23;t1;s10d17;d16s17;s11s17;s12s16s21;s18s19s22;s24;s13s23;s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s31;s30;/rC:3.4655,-2.9976,0;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;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;9.0696,-.5213,0;10.0667,-1.5242,0;2.5994,-2.4976,0;1.7334,-1.9976,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;4.3315,-3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;9.0667,-1.5213,0;7.0696,-.5155,0;6.0696,-.5126,0;-3.2478,-1.8649,0;.2194,-3.8803,0;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;8.5696,-.5199,0;9.5696,-.5227,0;9.071,-.0213,0;10.0681,-1.0242,0;10.0652,-2.0242,0;10.5667,-1.5256,0;2.3494,-2.9306,0;2.8494,-2.0646,0;1.4834,-2.4306,0;1.9834,-1.5646,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0652,-2.0213,0;
Duplicates	CHEMBL101156_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p7.sdf