CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101311_s0_p7 (1398)

Formula C₂₁H₂₄Cl₂N₅O₂

MW 449.36

InChIKey GNLAGGCSJGJECE-PMDPASSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.3008

PSA 83.74

MR 122.175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.03201

PM7_Total_Energy_ev -4951.07504

PM7_Electronic_Energy_ev -42855.54589

PM7_Dipole_Debye 17.37848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.716

PM7_LUMO_Energy_ev -4.096

PM7_COSMO_Area_square_ang 424.11

PM7_COSMO_Volue_cubic_ang 524.26

PM7_Electron_Affinity_ev 4.096

PM7_Ionization_Energy_ev 10.716

PM7_Energy_Gap_ev 6.62

PM7_Global_Hardness_ev 3.31

PM7_Global_Softness_ev 0.3021148036253776

PM7_Chemical_Potential_ev -7.406

PM7_Electronigativity_ev 7.406

PM7_Back_Donation_Energy_ev -0.8275

PM7_Electrophilicity_ev 8.285322658610271

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

SMILES c1cc(ccc1Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)OCC(C[NH+](C)C)O

Canonical_SMILES C[NH+](C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(Cl)ccc1Cl)O)C

InChI 1/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/p+1/fC21H24Cl2N5O2/h25-26,28H/q+1

InChI_3D 1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/p+1/t16-/m1/s1

AuxInfo 1/1/N:17,18,5,1,2,3,4,6,7,9,8,19,20,13,10,21,12,14,11,15,16,29,30,22,25,24,23,26,27,28/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s1d2;s8;s3d4;s5d8;s6d11;s7;;;;;;s19s20;s9d16;d15s16;s11s15;s10s16;s17s18s19;s21;s12s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC: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;9.0638,-2.5213,0;10.0667,-1.5242,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;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;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;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;1.3004,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;

Duplicates CHEMBL101311_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p7.sdf

Formula	C₂₁H₂₄Cl₂N₅O₂
MW	449.36
InChIKey	GNLAGGCSJGJECE-PMDPASSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.3008
PSA	83.74
MR	122.175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.03201
PM7_Total_Energy_ev	-4951.07504
PM7_Electronic_Energy_ev	-42855.54589
PM7_Dipole_Debye	17.37848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.716
PM7_LUMO_Energy_ev	-4.096
PM7_COSMO_Area_square_ang	424.11
PM7_COSMO_Volue_cubic_ang	524.26
PM7_Electron_Affinity_ev	4.096
PM7_Ionization_Energy_ev	10.716
PM7_Energy_Gap_ev	6.62
PM7_Global_Hardness_ev	3.31
PM7_Global_Softness_ev	0.3021148036253776
PM7_Chemical_Potential_ev	-7.406
PM7_Electronigativity_ev	7.406
PM7_Back_Donation_Energy_ev	-0.8275
PM7_Electrophilicity_ev	8.285322658610271
OPENEYE_Name	[(2~{R})-3-[4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1cc(ccc1Nc2nccc(n2)Nc3cc(ccc3Cl)Cl)OCC(C[NH+](C)C)O
Canonical_SMILES	C[NH+](C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(Cl)ccc1Cl)O)C
InChI	1/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/p+1/fC21H24Cl2N5O2/h25-26,28H/q+1
InChI_3D	1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/p+1/t16-/m1/s1
AuxInfo	1/1/N:17,18,5,1,2,3,4,6,7,9,8,19,20,13,10,21,12,14,11,15,16,29,30,22,25,24,23,26,27,28/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s1d2;s8;s3d4;s5d8;s6d11;s7;;;;;;s19s20;s9d16;d15s16;s11s15;s10s16;s17s18s19;s21;s12s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC: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;9.0638,-2.5213,0;10.0667,-1.5242,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;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;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;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;1.3004,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;
Duplicates	CHEMBL101311_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101311_s0_p7.sdf