CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185323_p0 (2527096)

Formula C₂₅H₂₇FN₆O₃

MW 478.53

InChIKey AXNAPVYCQOKPOV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.3075

PSA 92.71

MR 136.179

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.3775

PM7_Total_Energy_ev -5902.04571

PM7_Electronic_Energy_ev -52415.09519

PM7_Dipole_Debye 5.21214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 470.87

PM7_COSMO_Volue_cubic_ang 559.03

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.1773505171299288

OPENEYE_Name [6-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-pyrimidin-2-yl]amino]-3-pyridyl]-(4-isopropylpiperazin-1-yl)methanone

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)F)OCCO2

Canonical_SMILES CC(N1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F)C

InChI 1/C25H27FN6O3/c1-16(2)31-7-9-32(10-8-31)24(33)18-4-6-22(27-14-18)29-25-28-15-19(26)23(30-25)17-3-5-20-21(13-17)35-12-11-34-20/h3-6,13-16H,7-12H2,1-2H3,(H,27,28,29,30)/f/h29H

InChI_3D 1S/C25H27FN6O3/c1-16(2)31-7-9-32(10-8-31)24(33)18-4-6-22(27-14-18)29-25-28-15-19(26)23(30-25)17-3-5-20-21(13-17)35-12-11-34-20/h3-6,13-16H,7-12H2,1-2H3,(H,27,28,29,30)

AuxInfo 1/1/N:23,24,1,2,3,4,19,20,17,18,21,22,5,6,7,25,8,9,12,10,11,14,13,16,15,35,26,27,31,28,30,29,32,33,34/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;s17;s18;;s21;;;s23s24;s6d14;s7d15;d13s15;s16s17s18;s19s20s25;s14s15;d16;s10s21;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;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;2.3818,-.3797,0;3.247,-1.8786,0;1.5122,-1.876,0;3.2455,-2.8837,0;1.5107,-2.8811,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;2.3734,-6.1399,0;3.3749,-5.1413,0;2.3749,-5.1399,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;2.3803,-1.3797,0;2.3774,-3.3899,0;-1.735,2.0001,0;3.2485,.119,0;-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;3.4178,-1.4086,0;3.7394,-1.9656,0;1.0196,-1.9617,0;1.3427,-1.4056,0;3.7379,-2.7966,0;3.4177,-3.3531,0;1.3372,-3.3501,0;1.0186,-2.7926,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;1.8734,-6.1392,0;2.8734,-6.1406,0;2.3727,-6.6399,0;3.3741,-5.6413,0;3.3756,-4.6413,0;3.8749,-5.1421,0;1.8749,-5.1392,0;-1.7365,2.5001,0;

Duplicates CHEMBL5185323_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p0.sdf

Formula	C₂₅H₂₇FN₆O₃
MW	478.53
InChIKey	AXNAPVYCQOKPOV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.3075
PSA	92.71
MR	136.179
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.3775
PM7_Total_Energy_ev	-5902.04571
PM7_Electronic_Energy_ev	-52415.09519
PM7_Dipole_Debye	5.21214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	470.87
PM7_COSMO_Volue_cubic_ang	559.03
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.1773505171299288
OPENEYE_Name	[6-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-pyrimidin-2-yl]amino]-3-pyridyl]-(4-isopropylpiperazin-1-yl)methanone
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)F)OCCO2
Canonical_SMILES	CC(N1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F)C
InChI	1/C25H27FN6O3/c1-16(2)31-7-9-32(10-8-31)24(33)18-4-6-22(27-14-18)29-25-28-15-19(26)23(30-25)17-3-5-20-21(13-17)35-12-11-34-20/h3-6,13-16H,7-12H2,1-2H3,(H,27,28,29,30)/f/h29H
InChI_3D	1S/C25H27FN6O3/c1-16(2)31-7-9-32(10-8-31)24(33)18-4-6-22(27-14-18)29-25-28-15-19(26)23(30-25)17-3-5-20-21(13-17)35-12-11-34-20/h3-6,13-16H,7-12H2,1-2H3,(H,27,28,29,30)
AuxInfo	1/1/N:23,24,1,2,3,4,19,20,17,18,21,22,5,6,7,25,8,9,12,10,11,14,13,16,15,35,26,27,31,28,30,29,32,33,34/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;s17;s18;;s21;;;s23s24;s6d14;s7d15;d13s15;s16s17s18;s19s20s25;s14s15;d16;s10s21;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;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;2.3818,-.3797,0;3.247,-1.8786,0;1.5122,-1.876,0;3.2455,-2.8837,0;1.5107,-2.8811,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;2.3734,-6.1399,0;3.3749,-5.1413,0;2.3749,-5.1399,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;2.3803,-1.3797,0;2.3774,-3.3899,0;-1.735,2.0001,0;3.2485,.119,0;-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;3.4178,-1.4086,0;3.7394,-1.9656,0;1.0196,-1.9617,0;1.3427,-1.4056,0;3.7379,-2.7966,0;3.4177,-3.3531,0;1.3372,-3.3501,0;1.0186,-2.7926,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;1.8734,-6.1392,0;2.8734,-6.1406,0;2.3727,-6.6399,0;3.3741,-5.6413,0;3.3756,-4.6413,0;3.8749,-5.1421,0;1.8749,-5.1392,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5185323_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p0.sdf