CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197501_p0 (2540371)

Formula C₂₄H₂₇FN₆O₂

MW 450.52

InChIKey GLDVFVXCMSQZMZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

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 1.87

logP 3.2788

PSA 75.64

MR 130.951

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.13773

PM7_Total_Energy_ev -5483.34986

PM7_Electronic_Energy_ev -46870.87159

PM7_Dipole_Debye 3.79902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 461.79

PM7_COSMO_Volue_cubic_ang 528.69

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.971285677683833

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

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

Canonical_SMILES CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F

InChI 1/C24H27FN6O2/c1-2-30-7-9-31(10-8-30)16-17-3-6-22(26-14-17)28-24-27-15-19(25)23(29-24)18-4-5-20-21(13-18)33-12-11-32-20/h3-6,13-15H,2,7-12,16H2,1H3,(H,26,27,28,29)/f/h28H

InChI_3D 1S/C24H27FN6O2/c1-2-30-7-9-31(10-8-30)16-17-3-6-22(26-14-17)28-24-27-15-19(25)23(29-24)18-4-5-20-21(13-18)33-12-11-32-20/h3-6,13-15H,2,7-12,16H2,1H3,(H,26,27,28,29)

AuxInfo 1/1/N:22,24,2,1,3,4,18,19,16,17,20,21,5,6,7,23,9,8,12,10,11,14,13,15,33,25,26,30,27,29,28,31,32/E:(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;s20;;s9;s22;s6d14;s7d15;d13s15;s16s17s23;s18s19s24;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;s24;s24;s30;/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;6.0681,-2.5151,0;1.7328,-.0038,0;5.2028,-2.0139,0;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;6.3187,-2.0825,0;5.8175,-2.9478,0;6.5008,-2.7658,0;1.9834,.4289,0;1.4822,-.4364,0;4.9522,-2.4465,0;5.4534,-1.5812,0;-1.7365,2.5001,0;

Duplicates CHEMBL5197501_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p0.sdf

Formula	C₂₄H₂₇FN₆O₂
MW	450.52
InChIKey	GLDVFVXCMSQZMZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
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	1.87
logP	3.2788
PSA	75.64
MR	130.951
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.13773
PM7_Total_Energy_ev	-5483.34986
PM7_Electronic_Energy_ev	-46870.87159
PM7_Dipole_Debye	3.79902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	461.79
PM7_COSMO_Volue_cubic_ang	528.69
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.971285677683833
OPENEYE_Name	4-(2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridyl]-5-fluoro-pyrimidin-2-amine
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CCN(CC5)CC)F)OCCO2
Canonical_SMILES	CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F
InChI	1/C24H27FN6O2/c1-2-30-7-9-31(10-8-30)16-17-3-6-22(26-14-17)28-24-27-15-19(25)23(29-24)18-4-5-20-21(13-18)33-12-11-32-20/h3-6,13-15H,2,7-12,16H2,1H3,(H,26,27,28,29)/f/h28H
InChI_3D	1S/C24H27FN6O2/c1-2-30-7-9-31(10-8-30)16-17-3-6-22(26-14-17)28-24-27-15-19(25)23(29-24)18-4-5-20-21(13-18)33-12-11-32-20/h3-6,13-15H,2,7-12,16H2,1H3,(H,26,27,28,29)
AuxInfo	1/1/N:22,24,2,1,3,4,18,19,16,17,20,21,5,6,7,23,9,8,12,10,11,14,13,15,33,25,26,30,27,29,28,31,32/E:(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;s20;;s9;s22;s6d14;s7d15;d13s15;s16s17s23;s18s19s24;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;s24;s24;s30;/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;6.0681,-2.5151,0;1.7328,-.0038,0;5.2028,-2.0139,0;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;6.3187,-2.0825,0;5.8175,-2.9478,0;6.5008,-2.7658,0;1.9834,.4289,0;1.4822,-.4364,0;4.9522,-2.4465,0;5.4534,-1.5812,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5197501_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p0.sdf