CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101019_s0_p7 (1078)

Formula C₂₁H₂₅FN₅O₂

MW 398.46

InChIKey FEEKGGYBLXCKCC-AIFQLAMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

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 1.76

logP 2.1331

PSA 83.74

MR 112.113

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.93073

PM7_Total_Energy_ev -4896.02641

PM7_Electronic_Energy_ev -39670.77605

PM7_Dipole_Debye 22.07036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.543

PM7_LUMO_Energy_ev -4.012

PM7_COSMO_Area_square_ang 421.15

PM7_COSMO_Volue_cubic_ang 483.44

PM7_Electron_Affinity_ev 4.012

PM7_Ionization_Energy_ev 10.543

PM7_Energy_Gap_ev 6.531

PM7_Global_Hardness_ev 3.2655

PM7_Global_Softness_ev 0.3062318174858368

PM7_Chemical_Potential_ev -7.2775

PM7_Electronigativity_ev 7.2775

PM7_Back_Donation_Energy_ev -0.816375

PM7_Electrophilicity_ev 8.109325715816873

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

SMILES c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)F

Canonical_SMILES C[NH+](C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1ccccc1F)O)C

InChI 1/C21H24FN5O2/c1-27(2)13-16(28)14-29-17-9-7-15(8-10-17)24-21-23-12-11-20(26-21)25-19-6-4-3-5-18(19)22/h3-12,16,28H,13-14H2,1-2H3,(H2,23,24,25,26)/p+1/fC21H25FN5O2/h24-25,27H/q+1

InChI_3D 1S/C21H24FN5O2/c1-27(2)13-16(28)14-29-17-9-7-15(8-10-17)24-21-23-12-11-20(26-21)25-19-6-4-3-5-18(19)22/h3-12,16,28H,13-14H2,1-2H3,(H2,23,24,25,26)/p+1/t16-/m1/s1

AuxInfo 1/1/N:17,18,2,1,8,3,4,5,6,7,9,10,19,20,11,21,13,14,12,15,16,29,22,25,24,23,26,27,28/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;s4d5;d3;s6d7;d8s12;s9;;;;;;s19s20;s10d16;d15s16;s12s15;s11s16;s17s18s19;s21;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC:-2.3833,-2.3674,0;-2.3891,-3.3674,0;-1.5172,-1.8674,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-1.5201,-3.8726,0;;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-.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;.2194,-3.8803,0;-2.8155,-2.1161,0;-2.8232,-3.6155,0;-1.5164,-1.3674,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-1.523,-4.3726,0;-.4327,-.2506,0;-.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 CHEMBL101019_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101019_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101019_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101019_s0_p7.sdf

Formula	C₂₁H₂₅FN₅O₂
MW	398.46
InChIKey	FEEKGGYBLXCKCC-AIFQLAMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
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	1.76
logP	2.1331
PSA	83.74
MR	112.113
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.93073
PM7_Total_Energy_ev	-4896.02641
PM7_Electronic_Energy_ev	-39670.77605
PM7_Dipole_Debye	22.07036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.543
PM7_LUMO_Energy_ev	-4.012
PM7_COSMO_Area_square_ang	421.15
PM7_COSMO_Volue_cubic_ang	483.44
PM7_Electron_Affinity_ev	4.012
PM7_Ionization_Energy_ev	10.543
PM7_Energy_Gap_ev	6.531
PM7_Global_Hardness_ev	3.2655
PM7_Global_Softness_ev	0.3062318174858368
PM7_Chemical_Potential_ev	-7.2775
PM7_Electronigativity_ev	7.2775
PM7_Back_Donation_Energy_ev	-0.816375
PM7_Electrophilicity_ev	8.109325715816873
OPENEYE_Name	[(2~{R})-3-[4-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)F
Canonical_SMILES	C[NH+](C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1ccccc1F)O)C
InChI	1/C21H24FN5O2/c1-27(2)13-16(28)14-29-17-9-7-15(8-10-17)24-21-23-12-11-20(26-21)25-19-6-4-3-5-18(19)22/h3-12,16,28H,13-14H2,1-2H3,(H2,23,24,25,26)/p+1/fC21H25FN5O2/h24-25,27H/q+1
InChI_3D	1S/C21H24FN5O2/c1-27(2)13-16(28)14-29-17-9-7-15(8-10-17)24-21-23-12-11-20(26-21)25-19-6-4-3-5-18(19)22/h3-12,16,28H,13-14H2,1-2H3,(H2,23,24,25,26)/p+1/t16-/m1/s1
AuxInfo	1/1/N:17,18,2,1,8,3,4,5,6,7,9,10,19,20,11,21,13,14,12,15,16,29,22,25,24,23,26,27,28/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;s4d5;d3;s6d7;d8s12;s9;;;;;;s19s20;s10d16;d15s16;s12s15;s11s16;s17s18s19;s21;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC:-2.3833,-2.3674,0;-2.3891,-3.3674,0;-1.5172,-1.8674,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-1.5201,-3.8726,0;;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-.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;.2194,-3.8803,0;-2.8155,-2.1161,0;-2.8232,-3.6155,0;-1.5164,-1.3674,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-1.523,-4.3726,0;-.4327,-.2506,0;-.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	CHEMBL101019_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101019_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101019_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101019_s0_p7.sdf