CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197501_p7 (2540372)

Formula C₂₄H₂₈FN₆O₂

MW 451.52

InChIKey GLDVFVXCMSQZMZ-SCTHEPOENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.493

PSA 76.84

MR 131.913

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.16206

PM7_Total_Energy_ev -5490.67847

PM7_Electronic_Energy_ev -47740.92106

PM7_Dipole_Debye 30.38506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.396

PM7_LUMO_Energy_ev -3.8

PM7_COSMO_Area_square_ang 464.78

PM7_COSMO_Volue_cubic_ang 531.31

PM7_Electron_Affinity_ev 3.8

PM7_Ionization_Energy_ev 10.396

PM7_Energy_Gap_ev 6.596

PM7_Global_Hardness_ev 3.298

PM7_Global_Softness_ev 0.30321406913280774

PM7_Chemical_Potential_ev -7.098

PM7_Electronigativity_ev 7.098

PM7_Back_Donation_Energy_ev -0.8245

PM7_Electrophilicity_ev 7.638205579138872

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

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CC[NH+](CC5)CC)F)OCCO2

Canonical_SMILES CC[NH+]1CCN(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)/p+1/fC24H28FN6O2/h28,30H/q+1

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)/p+1

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:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;4.1124,-.3798,0;3.2429,-1.8809,0;4.9821,-.8836,0;4.1126,-2.3848,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;7.6945,-1.4098,0;1.7328,-.0038,0;6.7098,-1.5839,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;3.2471,-.881,0;4.9865,-1.8886,0;-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;3.7909,.0031,0;4.434,.003,0;3.0707,-2.3504,0;2.7507,-1.7925,0;5.1529,-.4137,0;5.4748,-.9693,0;4.4319,-2.7695,0;3.7899,-2.7667,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;7.6074,-.9174,0;7.7815,-1.9021,0;8.1869,-1.3227,0;1.9834,.4289,0;1.4822,-.4364,0;6.7968,-2.0762,0;6.6227,-1.0915,0;-1.7365,2.5001,0;5.1559,-2.359,0;

Duplicates CHEMBL5197501_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p7.sdf

Formula	C₂₄H₂₈FN₆O₂
MW	451.52
InChIKey	GLDVFVXCMSQZMZ-SCTHEPOENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.493
PSA	76.84
MR	131.913
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.16206
PM7_Total_Energy_ev	-5490.67847
PM7_Electronic_Energy_ev	-47740.92106
PM7_Dipole_Debye	30.38506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.396
PM7_LUMO_Energy_ev	-3.8
PM7_COSMO_Area_square_ang	464.78
PM7_COSMO_Volue_cubic_ang	531.31
PM7_Electron_Affinity_ev	3.8
PM7_Ionization_Energy_ev	10.396
PM7_Energy_Gap_ev	6.596
PM7_Global_Hardness_ev	3.298
PM7_Global_Softness_ev	0.30321406913280774
PM7_Chemical_Potential_ev	-7.098
PM7_Electronigativity_ev	7.098
PM7_Back_Donation_Energy_ev	-0.8245
PM7_Electrophilicity_ev	7.638205579138872
OPENEYE_Name	4-(2,3-dihydro-1,4-benzodioxin-6-yl)-~{N}-[5-[(4-ethylpiperazin-4-ium-1-yl)methyl]-2-pyridyl]-5-fluoro-pyrimidin-2-amine
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CC[NH+](CC5)CC)F)OCCO2
Canonical_SMILES	CC[NH+]1CCN(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)/p+1/fC24H28FN6O2/h28,30H/q+1
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)/p+1
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:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;4.1124,-.3798,0;3.2429,-1.8809,0;4.9821,-.8836,0;4.1126,-2.3848,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;7.6945,-1.4098,0;1.7328,-.0038,0;6.7098,-1.5839,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;3.2471,-.881,0;4.9865,-1.8886,0;-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;3.7909,.0031,0;4.434,.003,0;3.0707,-2.3504,0;2.7507,-1.7925,0;5.1529,-.4137,0;5.4748,-.9693,0;4.4319,-2.7695,0;3.7899,-2.7667,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;7.6074,-.9174,0;7.7815,-1.9021,0;8.1869,-1.3227,0;1.9834,.4289,0;1.4822,-.4364,0;6.7968,-2.0762,0;6.6227,-1.0915,0;-1.7365,2.5001,0;5.1559,-2.359,0;
Duplicates	CHEMBL5197501_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197501_p7.sdf