CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197211_p0_t0 (2540071)

Formula C₂₄H₂₂FN₅O

MW 415.47

InChIKey GKWQGBRAJHDHPX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 5.0045

PSA 75.72

MR 121.978

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.0423

PM7_Total_Energy_ev -4934.86675

PM7_Electronic_Energy_ev -40617.45166

PM7_Dipole_Debye 6.6546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 426.85

PM7_COSMO_Volue_cubic_ang 484.48

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.271565336266499

OPENEYE_Name 8-[2-fluoro-4-[(1~{R})-1-phenylethoxy]phenyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-9~{H}-purine

SMILES c1ccc(cc1)C(C)Oc2ccc(c(c2)F)c3nc4c(ncnc4[nH]3)C5=CCNCC5

Canonical_SMILES Fc1cc(ccc1c1nc2c([nH]1)ncnc2C1=CCNCC1)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)/f/h30H

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)/t15-/m1/s1

AuxInfo 1/1/N:23,1,2,3,5,6,7,4,18,21,20,22,8,9,24,11,19,13,10,14,15,12,17,16,31,29,25,26,27,28,30/E:(3,4)(5,6)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;;s7d8;s8d10;d12;s12;s10;;s15d18;s18;s19;s21;;s11s23;d9s15;s9d16;s12d17;s16s17;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;/rC:8.7852,-5.1575,0;9.2915,-4.2951,0;7.7852,-5.1561,0;3.9179,-1.8834,0;8.7927,-3.4224,0;7.2864,-4.2834,0;4.9179,-1.8834,0;4.9229,-.1483,0;-.868,-1.5137,0;3.4178,-1.0114,0;7.7876,-3.4121,0;.868,-.5079,0;5.4229,-1.0203,0;3.9178,-.1395,0;;.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;7.7874,-1.3966,0;6.9192,-1.8928,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,3.0104,0;6.4229,-1.0246,0;3.4203,.728,0;9.0333,-5.5916,0;9.7915,-4.298,0;7.5339,-5.5884,0;3.6673,-2.3161,0;9.0458,-2.9913,0;6.7864,-4.2827,0;5.1667,-2.3171,0;5.1754,.2833,0;-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;8.0355,-1.8307,0;7.5392,-.9625,0;8.2214,-1.1485,0;6.4851,-2.1409,0;1.9803,-2.3018,0;0,3.5104,0;

Duplicates CHEMBL5197211_p0_t0;CHEMBL5197828_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t0.sdf

Formula	C₂₄H₂₂FN₅O
MW	415.47
InChIKey	GKWQGBRAJHDHPX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	5.0045
PSA	75.72
MR	121.978
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.0423
PM7_Total_Energy_ev	-4934.86675
PM7_Electronic_Energy_ev	-40617.45166
PM7_Dipole_Debye	6.6546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	426.85
PM7_COSMO_Volue_cubic_ang	484.48
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.271565336266499
OPENEYE_Name	8-[2-fluoro-4-[(1~{R})-1-phenylethoxy]phenyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-9~{H}-purine
SMILES	c1ccc(cc1)C(C)Oc2ccc(c(c2)F)c3nc4c(ncnc4[nH]3)C5=CCNCC5
Canonical_SMILES	Fc1cc(ccc1c1nc2c([nH]1)ncnc2C1=CCNCC1)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)/f/h30H
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)/t15-/m1/s1
AuxInfo	1/1/N:23,1,2,3,5,6,7,4,18,21,20,22,8,9,24,11,19,13,10,14,15,12,17,16,31,29,25,26,27,28,30/E:(3,4)(5,6)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d5s6;;s7d8;s8d10;d12;s12;s10;;s15d18;s18;s19;s21;;s11s23;d9s15;s9d16;s12d17;s16s17;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;/rC:8.7852,-5.1575,0;9.2915,-4.2951,0;7.7852,-5.1561,0;3.9179,-1.8834,0;8.7927,-3.4224,0;7.2864,-4.2834,0;4.9179,-1.8834,0;4.9229,-.1483,0;-.868,-1.5137,0;3.4178,-1.0114,0;7.7876,-3.4121,0;.868,-.5079,0;5.4229,-1.0203,0;3.9178,-.1395,0;;.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;7.7874,-1.3966,0;6.9192,-1.8928,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,3.0104,0;6.4229,-1.0246,0;3.4203,.728,0;9.0333,-5.5916,0;9.7915,-4.298,0;7.5339,-5.5884,0;3.6673,-2.3161,0;9.0458,-2.9913,0;6.7864,-4.2827,0;5.1667,-2.3171,0;5.1754,.2833,0;-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;8.0355,-1.8307,0;7.5392,-.9625,0;8.2214,-1.1485,0;6.4851,-2.1409,0;1.9803,-2.3018,0;0,3.5104,0;
Duplicates	CHEMBL5197211_p0_t0;CHEMBL5197828_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197211_p0_t0.sdf