CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185333_p7 (2527111)

Formula C₂₃H₂₆FN₆O₂

MW 437.5

InChIKey QOTOLYJLZGPXEV-SHSWVGSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

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 2.01

logP 3.4505

PSA 76.84

MR 127.106

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.40945

PM7_Total_Energy_ev -5340.33147

PM7_Electronic_Energy_ev -45167.07917

PM7_Dipole_Debye 29.43399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.481

PM7_LUMO_Energy_ev -3.807

PM7_COSMO_Area_square_ang 448.92

PM7_COSMO_Volue_cubic_ang 512.17

PM7_Electron_Affinity_ev 3.807

PM7_Ionization_Energy_ev 10.481

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -7.144

PM7_Electronigativity_ev 7.144

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 7.6470985915492955

OPENEYE_Name 4-(1,3-benzodioxol-5-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)OCO2

Canonical_SMILES CC[NH+]1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCO2)F

InChI 1/C23H25FN6O2/c1-2-29-7-9-30(10-8-29)14-16-3-6-21(25-12-16)27-23-26-13-18(24)22(28-23)17-4-5-19-20(11-17)32-15-31-19/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,25,26,27,28)/p+1/fC23H26FN6O2/h27,29H/q+1

InChI_3D 1S/C23H25FN6O2/c1-2-29-7-9-30(10-8-29)14-16-3-6-21(25-12-16)27-23-26-13-18(24)22(28-23)17-4-5-19-20(11-17)32-15-31-19/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,25,26,27,28)/p+1

AuxInfo 1/1/N:21,23,2,1,3,4,18,19,16,17,5,6,7,22,20,9,8,12,10,11,14,13,15,32,24,25,29,26,28,27,30,31/E:(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;;s9;s21;s6d14;s7d15;d13s15;s16s17s22;s18s19s23;s14s15;s10s20;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s29;s28;/rC:-2.579,-1.5092,0;;-2.5687,-2.5148,0;-.8675,.4975,0;-4.3153,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0164,0;-4.3148,-2.5167,0;-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;-4.6465,-4.1122,0;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;-3.6456,-4.0023,0;-5.0603,-3.1939,0;-5.1908,-.0239,0;-2.1479,-1.256,0;0,-.5,0;-2.1346,-2.7629,0;-1.3001,.2469,0;-4.7492,-1.2684,0;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;-4.5404,-4.6007,0;-5.1214,-4.2688,0;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 CHEMBL5185333_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p7.sdf

Formula	C₂₃H₂₆FN₆O₂
MW	437.5
InChIKey	QOTOLYJLZGPXEV-SHSWVGSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
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	2.01
logP	3.4505
PSA	76.84
MR	127.106
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.40945
PM7_Total_Energy_ev	-5340.33147
PM7_Electronic_Energy_ev	-45167.07917
PM7_Dipole_Debye	29.43399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.481
PM7_LUMO_Energy_ev	-3.807
PM7_COSMO_Area_square_ang	448.92
PM7_COSMO_Volue_cubic_ang	512.17
PM7_Electron_Affinity_ev	3.807
PM7_Ionization_Energy_ev	10.481
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-7.144
PM7_Electronigativity_ev	7.144
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	7.6470985915492955
OPENEYE_Name	4-(1,3-benzodioxol-5-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)OCO2
Canonical_SMILES	CC[NH+]1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCO2)F
InChI	1/C23H25FN6O2/c1-2-29-7-9-30(10-8-29)14-16-3-6-21(25-12-16)27-23-26-13-18(24)22(28-23)17-4-5-19-20(11-17)32-15-31-19/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,25,26,27,28)/p+1/fC23H26FN6O2/h27,29H/q+1
InChI_3D	1S/C23H25FN6O2/c1-2-29-7-9-30(10-8-29)14-16-3-6-21(25-12-16)27-23-26-13-18(24)22(28-23)17-4-5-19-20(11-17)32-15-31-19/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,25,26,27,28)/p+1
AuxInfo	1/1/N:21,23,2,1,3,4,18,19,16,17,5,6,7,22,20,9,8,12,10,11,14,13,15,32,24,25,29,26,28,27,30,31/E:(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;;s9;s21;s6d14;s7d15;d13s15;s16s17s22;s18s19s23;s14s15;s10s20;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s29;s28;/rC:-2.579,-1.5092,0;;-2.5687,-2.5148,0;-.8675,.4975,0;-4.3153,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0164,0;-4.3148,-2.5167,0;-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;-4.6465,-4.1122,0;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;-3.6456,-4.0023,0;-5.0603,-3.1939,0;-5.1908,-.0239,0;-2.1479,-1.256,0;0,-.5,0;-2.1346,-2.7629,0;-1.3001,.2469,0;-4.7492,-1.2684,0;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;-4.5404,-4.6007,0;-5.1214,-4.2688,0;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	CHEMBL5185333_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185333_p7.sdf