CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198075_p0 (2540985)

Formula C₂₅H₂₉FN₆O₂

MW 464.54

InChIKey HOHCIMWLYQWLHB-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.6673

PSA 75.64

MR 135.758

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.08503

PM7_Total_Energy_ev -5633.25457

PM7_Electronic_Energy_ev -49259.89047

PM7_Dipole_Debye 3.87343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 477.42

PM7_COSMO_Volue_cubic_ang 550.72

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 2.945378112033195

OPENEYE_Name 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-~{N}-[5-[(4-isopropylpiperazin-1-yl)methyl]-2-pyridyl]pyrimidin-2-amine

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CCN(CC5)C(C)C)F)OCCO2

Canonical_SMILES CC(N1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F)C

InChI 1/C25H29FN6O2/c1-17(2)32-9-7-31(8-10-32)16-18-3-6-23(27-14-18)29-25-28-15-20(26)24(30-25)19-4-5-21-22(13-19)34-12-11-33-21/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,27,28,29,30)/f/h29H

InChI_3D 1S/C25H29FN6O2/c1-17(2)32-9-7-31(8-10-32)16-18-3-6-23(27-14-18)29-25-28-15-20(26)24(30-25)19-4-5-21-22(13-19)34-12-11-33-21/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,27,28,29,30)

AuxInfo 1/1/N:22,23,2,1,3,4,16,17,18,19,20,21,5,6,7,24,25,9,8,12,10,11,14,13,15,34,26,27,31,28,29,30,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;s20;;;s9;s22s23;s6d14;s7d15;d13s15;s16s17s24;s18s19s25;s14s15;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s31;/rC:-2.5791,-1.5091,0;;-2.5689,-2.5146,0;-.8675,.4975,0;-4.3151,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0162,0;-4.3142,-2.5183,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;3.4635,-.0039,0;2.5939,-1.505,0;4.3332,-.5077,0;3.4636,-2.0088,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;6.7171,-2.8911,0;5.3505,-3.2551,0;1.7328,-.0038,0;5.8518,-2.3898,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;2.5981,-.505,0;4.3375,-1.5126,0;-1.735,2.0001,0;-3.4298,-4.019,0;-5.1774,-3.0233,0;-5.1908,-.0239,0;-2.148,-1.256,0;0,-.5,0;-2.1348,-2.7627,0;-1.3001,.2469,0;-4.7492,-1.2685,0;1.3012,1.7514,0;-4.7695,1.7337,0;3.1419,.379,0;3.7851,.379,0;2.4218,-1.9744,0;2.1018,-1.4166,0;4.504,-.0378,0;4.8258,-.5933,0;3.783,-2.3935,0;3.1409,-2.3907,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;6.4665,-3.3237,0;6.9677,-2.4584,0;7.1497,-3.1417,0;4.9179,-3.0045,0;5.7832,-3.5058,0;5.0999,-3.6878,0;1.9834,.4289,0;1.4822,-.4364,0;6.1024,-1.9572,0;-1.7365,2.5001,0;

Duplicates CHEMBL5198075_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p0.sdf

Formula	C₂₅H₂₉FN₆O₂
MW	464.54
InChIKey	HOHCIMWLYQWLHB-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.6673
PSA	75.64
MR	135.758
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.08503
PM7_Total_Energy_ev	-5633.25457
PM7_Electronic_Energy_ev	-49259.89047
PM7_Dipole_Debye	3.87343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	477.42
PM7_COSMO_Volue_cubic_ang	550.72
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	2.945378112033195
OPENEYE_Name	4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-~{N}-[5-[(4-isopropylpiperazin-1-yl)methyl]-2-pyridyl]pyrimidin-2-amine
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CCN(CC5)C(C)C)F)OCCO2
Canonical_SMILES	CC(N1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F)C
InChI	1/C25H29FN6O2/c1-17(2)32-9-7-31(8-10-32)16-18-3-6-23(27-14-18)29-25-28-15-20(26)24(30-25)19-4-5-21-22(13-19)34-12-11-33-21/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,27,28,29,30)/f/h29H
InChI_3D	1S/C25H29FN6O2/c1-17(2)32-9-7-31(8-10-32)16-18-3-6-23(27-14-18)29-25-28-15-20(26)24(30-25)19-4-5-21-22(13-19)34-12-11-33-21/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,27,28,29,30)
AuxInfo	1/1/N:22,23,2,1,3,4,16,17,18,19,20,21,5,6,7,24,25,9,8,12,10,11,14,13,15,34,26,27,31,28,29,30,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;s20;;;s9;s22s23;s6d14;s7d15;d13s15;s16s17s24;s18s19s25;s14s15;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s31;/rC:-2.5791,-1.5091,0;;-2.5689,-2.5146,0;-.8675,.4975,0;-4.3151,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0162,0;-4.3142,-2.5183,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;3.4635,-.0039,0;2.5939,-1.505,0;4.3332,-.5077,0;3.4636,-2.0088,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;6.7171,-2.8911,0;5.3505,-3.2551,0;1.7328,-.0038,0;5.8518,-2.3898,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;2.5981,-.505,0;4.3375,-1.5126,0;-1.735,2.0001,0;-3.4298,-4.019,0;-5.1774,-3.0233,0;-5.1908,-.0239,0;-2.148,-1.256,0;0,-.5,0;-2.1348,-2.7627,0;-1.3001,.2469,0;-4.7492,-1.2685,0;1.3012,1.7514,0;-4.7695,1.7337,0;3.1419,.379,0;3.7851,.379,0;2.4218,-1.9744,0;2.1018,-1.4166,0;4.504,-.0378,0;4.8258,-.5933,0;3.783,-2.3935,0;3.1409,-2.3907,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;6.4665,-3.3237,0;6.9677,-2.4584,0;7.1497,-3.1417,0;4.9179,-3.0045,0;5.7832,-3.5058,0;5.0999,-3.6878,0;1.9834,.4289,0;1.4822,-.4364,0;6.1024,-1.9572,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5198075_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p0.sdf