CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101468_s0_p7 (1549)

Formula C₂₂H₂₇FN₅O₂

MW 412.49

InChIKey HKTRJIILONQAFK-GOCWDLMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

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 2.06

logP 2.4415

PSA 83.74

MR 117.079

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.91145

PM7_Total_Energy_ev -5046.16859

PM7_Electronic_Energy_ev -42291.07548

PM7_Dipole_Debye 23.26308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.461

PM7_LUMO_Energy_ev -4.024

PM7_COSMO_Area_square_ang 432.31

PM7_COSMO_Volue_cubic_ang 510.01

PM7_Electron_Affinity_ev 4.024

PM7_Ionization_Energy_ev 10.461

PM7_Energy_Gap_ev 6.437

PM7_Global_Hardness_ev 3.2185

PM7_Global_Softness_ev 0.31070374398011497

PM7_Chemical_Potential_ev -7.2425

PM7_Electronigativity_ev 7.2425

PM7_Back_Donation_Energy_ev -0.804625

PM7_Electrophilicity_ev 8.148796993941277

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

SMILES c1cc(c(cc1C)Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)F

Canonical_SMILES C[NH+](C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(C)ccc1F)O)C

InChI 1/C22H26FN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27)/p+1/fC22H27FN5O2/h25-26,28H/q+1

InChI_3D 1S/C22H26FN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27)/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,9,8,20,21,10,11,22,13,14,12,15,16,30,23,26,25,24,27,28,29/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s1d8;s2d3;s8;s4d5;s6d12;s7;;s10;;;;;s20s21;s9d16;d15s16;s12s15;s11s16;s18s19s20;s22;s13s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s28;s27;/rC:-2.3891,-4.1174,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-1.5201,-4.6226,0;;-1.5172,-2.6174,0;0,1.0051,0;-2.3833,-3.1174,0;3.4668,1.0001,0;-.6481,-3.1226,0;5.205,-.0101,0;-.6452,-4.1277,0;.8674,-.4976,0;1.7348,1.0051,0;-3.8962,-2.2379,0;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,-2.2476,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.5155,0;6.0696,-.5126,0;.2194,-4.6303,0;-2.8232,-4.3655,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-1.523,-5.1226,0;-.4327,-.2506,0;-1.5164,-2.1174,0;-.4337,1.2538,0;-3.6449,-1.8057,0;-4.1475,-2.6702,0;-4.3285,-1.9867,0;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,-2.4976,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;

Duplicates CHEMBL101468_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101468_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101468_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101468_s0_p7.sdf

Formula	C₂₂H₂₇FN₅O₂
MW	412.49
InChIKey	HKTRJIILONQAFK-GOCWDLMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
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	2.06
logP	2.4415
PSA	83.74
MR	117.079
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.91145
PM7_Total_Energy_ev	-5046.16859
PM7_Electronic_Energy_ev	-42291.07548
PM7_Dipole_Debye	23.26308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.461
PM7_LUMO_Energy_ev	-4.024
PM7_COSMO_Area_square_ang	432.31
PM7_COSMO_Volue_cubic_ang	510.01
PM7_Electron_Affinity_ev	4.024
PM7_Ionization_Energy_ev	10.461
PM7_Energy_Gap_ev	6.437
PM7_Global_Hardness_ev	3.2185
PM7_Global_Softness_ev	0.31070374398011497
PM7_Chemical_Potential_ev	-7.2425
PM7_Electronigativity_ev	7.2425
PM7_Back_Donation_Energy_ev	-0.804625
PM7_Electrophilicity_ev	8.148796993941277
OPENEYE_Name	[(2~{R})-3-[4-[[4-(2-fluoro-5-methyl-anilino)pyrimidin-2-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1cc(c(cc1C)Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)F
Canonical_SMILES	C[NH+](C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(C)ccc1F)O)C
InChI	1/C22H26FN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27)/p+1/fC22H27FN5O2/h25-26,28H/q+1
InChI_3D	1S/C22H26FN5O2/c1-15-4-9-19(23)20(12-15)26-21-10-11-24-22(27-21)25-16-5-7-18(8-6-16)30-14-17(29)13-28(2)3/h4-12,17,29H,13-14H2,1-3H3,(H2,24,25,26,27)/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,9,8,20,21,10,11,22,13,14,12,15,16,30,23,26,25,24,27,28,29/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s1d8;s2d3;s8;s4d5;s6d12;s7;;s10;;;;;s20s21;s9d16;d15s16;s12s15;s11s16;s18s19s20;s22;s13s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s28;s27;/rC:-2.3891,-4.1174,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-1.5201,-4.6226,0;;-1.5172,-2.6174,0;0,1.0051,0;-2.3833,-3.1174,0;3.4668,1.0001,0;-.6481,-3.1226,0;5.205,-.0101,0;-.6452,-4.1277,0;.8674,-.4976,0;1.7348,1.0051,0;-3.8962,-2.2379,0;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,-2.2476,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.5155,0;6.0696,-.5126,0;.2194,-4.6303,0;-2.8232,-4.3655,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-1.523,-5.1226,0;-.4327,-.2506,0;-1.5164,-2.1174,0;-.4337,1.2538,0;-3.6449,-1.8057,0;-4.1475,-2.6702,0;-4.3285,-1.9867,0;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,-2.4976,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;
Duplicates	CHEMBL101468_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101468_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101468_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101468_s0_p7.sdf