CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197211_p0_t1 (2540072)

Formula C₂₄H₂₃FN₅O

MW 416.48

InChIKey GKWQGBRAJHDHPX-VXDACWKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 5.2187

PSA 80.3

MR 122.941

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.46201

PM7_Total_Energy_ev -4941.44174

PM7_Electronic_Energy_ev -41175.04377

PM7_Dipole_Debye 26.79918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.339

PM7_LUMO_Energy_ev -4.112

PM7_COSMO_Area_square_ang 426.93

PM7_COSMO_Volue_cubic_ang 484.95

PM7_Electron_Affinity_ev 4.112

PM7_Ionization_Energy_ev 11.339

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -7.7255

PM7_Electronigativity_ev 7.7255

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 8.258385256676352

OPENEYE_Name 8-[2-fluoro-4-[(1~{R})-1-phenylethoxy]phenyl]-6-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)-7~{H}-purine

SMILES c1ccc(cc1)C(C)Oc2ccc(c(c2)F)c3nc4c([nH]3)c(ncn4)C5=CC[NH2+]CC5

Canonical_SMILES Fc1cc(ccc1c1nc2c([nH]1)c(ncn2)C1=CC[NH2+]CC1)O[C@@H](c1ccccc1)C

InChI 1/C24H22FN5O/c1-15(16-5-3-2-4-6-16)31-18-7-8-19(20(25)13-18)23-29-22-21(17-9-11-26-12-10-17)27-14-28-24(22)30-23/h2-9,13-15,26H,10-12H2,1H3,(H,27,28,29,30)/p+1/fC24H23FN5O/h26,29H/q+1

InChI_3D 1S/C24H22FN5O/c1-15(16-5-3-2-4-6-16)31-18-7-8-19(20(25)13-18)23-29-22-21(17-9-11-26-12-10-17)27-14-28-24(22)30-23/h2-9,13-15,26H,10-12H2,1H3,(H,27,28,29,30)/p+1/t15-/m1/s1

AuxInfo 1/1/N:23,1,2,3,5,6,7,4,18,21,20,22,8,9,24,11,19,13,10,14,15,12,17,16,31,29,25,26,28,27,30/E:(3,4)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;;s7d8;s8d10;d12;s12;s10;;s15d18;s18;s19;s21;;s11s23;d9s15;s9d16;s16d17;s12s17;s20s22;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s28;s29;s29;/rC:8.7847,3.1353,0;9.2911,2.2729,0;7.7847,3.1337,0;3.9178,-.1394,0;8.7924,1.4002,0;7.286,2.261,0;4.9178,-.1393,0;4.923,-1.8744,0;-.868,-1.5137,0;3.4178,-1.0114,0;7.7873,1.3898,0;.868,-.5079,0;5.4229,-1.0024,0;3.9179,-1.8834,0;;.868,-1.515,0;2.4178,-1.0115,0;-.8675,1.4975,0;0,1,0;-.8675,2.5027,0;.8675,1.4975,0;.8675,2.5027,0;7.7873,-.6258,0;6.9191,-.1297,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,3.0104,0;6.4229,-.9979,0;3.4205,-2.7509,0;9.0328,3.5694,0;9.7911,2.2759,0;7.5334,3.566,0;3.6671,.2932,0;9.0456,.969,0;6.786,2.2602,0;5.1665,.2945,0;5.1755,-2.3059,0;-1.3007,-1.7643,0;-1.3001,1.2469,0;-1.3597,2.4149,0;-1.0404,2.9719,0;1.36,1.5838,0;1.0376,1.0273,0;1.0404,2.9719,0;1.3597,2.4149,0;8.0354,-.1917,0;7.5392,-1.0599,0;8.2214,-.8739,0;6.4849,.1184,0;1.9803,.2786,0;-.3221,3.3928,0;.3221,3.3928,0;

Duplicates CHEMBL5197211_p0_t1;CHEMBL5197211_p7_t1;CHEMBL5197828_p0_t1;CHEMBL5197828_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t1.sdf

Formula	C₂₄H₂₃FN₅O
MW	416.48
InChIKey	GKWQGBRAJHDHPX-VXDACWKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	5.2187
PSA	80.3
MR	122.941
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.46201
PM7_Total_Energy_ev	-4941.44174
PM7_Electronic_Energy_ev	-41175.04377
PM7_Dipole_Debye	26.79918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.339
PM7_LUMO_Energy_ev	-4.112
PM7_COSMO_Area_square_ang	426.93
PM7_COSMO_Volue_cubic_ang	484.95
PM7_Electron_Affinity_ev	4.112
PM7_Ionization_Energy_ev	11.339
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-7.7255
PM7_Electronigativity_ev	7.7255
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	8.258385256676352
OPENEYE_Name	8-[2-fluoro-4-[(1~{R})-1-phenylethoxy]phenyl]-6-(1,2,3,6-tetrahydropyridin-1-ium-4-yl)-7~{H}-purine
SMILES	c1ccc(cc1)C(C)Oc2ccc(c(c2)F)c3nc4c([nH]3)c(ncn4)C5=CC[NH2+]CC5
Canonical_SMILES	Fc1cc(ccc1c1nc2c([nH]1)c(ncn2)C1=CC[NH2+]CC1)O[C@@H](c1ccccc1)C
InChI	1/C24H22FN5O/c1-15(16-5-3-2-4-6-16)31-18-7-8-19(20(25)13-18)23-29-22-21(17-9-11-26-12-10-17)27-14-28-24(22)30-23/h2-9,13-15,26H,10-12H2,1H3,(H,27,28,29,30)/p+1/fC24H23FN5O/h26,29H/q+1
InChI_3D	1S/C24H22FN5O/c1-15(16-5-3-2-4-6-16)31-18-7-8-19(20(25)13-18)23-29-22-21(17-9-11-26-12-10-17)27-14-28-24(22)30-23/h2-9,13-15,26H,10-12H2,1H3,(H,27,28,29,30)/p+1/t15-/m1/s1
AuxInfo	1/1/N:23,1,2,3,5,6,7,4,18,21,20,22,8,9,24,11,19,13,10,14,15,12,17,16,31,29,25,26,28,27,30/E:(3,4)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;;s7d8;s8d10;d12;s12;s10;;s15d18;s18;s19;s21;;s11s23;d9s15;s9d16;s16d17;s12s17;s20s22;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s28;s29;s29;/rC:8.7847,3.1353,0;9.2911,2.2729,0;7.7847,3.1337,0;3.9178,-.1394,0;8.7924,1.4002,0;7.286,2.261,0;4.9178,-.1393,0;4.923,-1.8744,0;-.868,-1.5137,0;3.4178,-1.0114,0;7.7873,1.3898,0;.868,-.5079,0;5.4229,-1.0024,0;3.9179,-1.8834,0;;.868,-1.515,0;2.4178,-1.0115,0;-.8675,1.4975,0;0,1,0;-.8675,2.5027,0;.8675,1.4975,0;.8675,2.5027,0;7.7873,-.6258,0;6.9191,-.1297,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,3.0104,0;6.4229,-.9979,0;3.4205,-2.7509,0;9.0328,3.5694,0;9.7911,2.2759,0;7.5334,3.566,0;3.6671,.2932,0;9.0456,.969,0;6.786,2.2602,0;5.1665,.2945,0;5.1755,-2.3059,0;-1.3007,-1.7643,0;-1.3001,1.2469,0;-1.3597,2.4149,0;-1.0404,2.9719,0;1.36,1.5838,0;1.0376,1.0273,0;1.0404,2.9719,0;1.3597,2.4149,0;8.0354,-.1917,0;7.5392,-1.0599,0;8.2214,-.8739,0;6.4849,.1184,0;1.9803,.2786,0;-.3221,3.3928,0;.3221,3.3928,0;
Duplicates	CHEMBL5197211_p0_t1;CHEMBL5197211_p7_t1;CHEMBL5197828_p0_t1;CHEMBL5197828_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t1.sdf