CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189673_t1 (2531773)

Formula C₂₀H₁₇FN₈

MW 388.41

InChIKey DTILFNMDSXNYCF-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.8621

PSA 97.2

MR 107.471

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.41496

PM7_Total_Energy_ev -4638.18219

PM7_Electronic_Energy_ev -37729.76309

PM7_Dipole_Debye 8.04157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 384.86

PM7_COSMO_Volue_cubic_ang 441.69

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 3.224244862362045

OPENEYE_Name ~{N}-[(1~{S})-1-[6-fluoro-1-(3-pyridyl)indazol-3-yl]propyl]-7~{H}-purin-6-amine

SMILES c1cc(cnc1)n2c3cc(ccc3c(n2)C(CC)Nc4c5c(ncn4)nc[nH]5)F

Canonical_SMILES CC[C@@H](c1nn(c2c1ccc(c2)F)c1cccnc1)Nc1ncnc2c1[nH]cn2

InChI 1/C20H17FN8/c1-2-15(27-20-18-19(24-10-23-18)25-11-26-20)17-14-6-5-12(21)8-16(14)29(28-17)13-4-3-7-22-9-13/h3-11,15H,2H2,1H3,(H2,23,24,25,26,27)/f/h23,27H

InChI_3D 1S/C20H17FN8/c1-2-15(27-20-18-19(24-10-23-18)25-11-26-20)17-14-6-5-12(21)8-16(14)29(28-17)13-4-3-7-22-9-13/h3-11,15H,2H2,1H3,(H2,23,24,25,26,27)/t15-/m0/s1

AuxInfo 1/1/N:18,19,1,3,4,2,6,5,7,9,8,14,13,10,20,12,15,11,16,17,29,21,24,26,22,23,28,25,27/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;;;s2;;s5d10;s3d7;s4d5;s10;d11;s11;;s18;s15s19;d6s7;d8s16;s8d17;s9s11;d15;d9s16;s12s13s25;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s24;s28;/rC:2.6397,3.9644,0;.868,-.4979,0;2.3348,3.012,0;;.868,1.5137,0;3.6227,4.1748,0;3.9858,2.4782,0;.9846,-3.5019,0;3.7624,-5.3274,0;1.736,-.0013,0;2.9477,-3.9161,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6938,-.3126,0;2.2738,-4.6645,0;2.6426,-2.9579,0;4.9049,-.6457,0;3.9538,-.9547,0;3.0028,-1.2637,0;4.3007,3.4328,0;1.2965,-4.4527,0;1.6577,-2.7544,0;3.8676,-4.3259,0;3.2858,.5022,0;2.7773,-5.5368,0;2.6938,1.3168,0;3.3117,-2.2147,0;-.8675,1.5033,0;2.3041,4.335,0;.8677,-.9979,0;1.8459,2.9074,0;-.4327,-.2506,0;.868,2.0137,0;3.7751,4.651,0;4.3198,2.1061,0;.4954,-3.3986,0;4.134,-5.662,0;5.0594,-1.1213,0;4.7504,-.1702,0;5.3804,-.4912,0;4.1083,-1.4302,0;3.7994,-.4792,0;2.5272,-1.4182,0;4.3006,-4.076,0;3.8008,-2.3187,0;

Duplicates CHEMBL5189673_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189673_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189673_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189673_t1.sdf

Formula	C₂₀H₁₇FN₈
MW	388.41
InChIKey	DTILFNMDSXNYCF-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.8621
PSA	97.2
MR	107.471
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.41496
PM7_Total_Energy_ev	-4638.18219
PM7_Electronic_Energy_ev	-37729.76309
PM7_Dipole_Debye	8.04157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	384.86
PM7_COSMO_Volue_cubic_ang	441.69
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	3.224244862362045
OPENEYE_Name	~{N}-[(1~{S})-1-[6-fluoro-1-(3-pyridyl)indazol-3-yl]propyl]-7~{H}-purin-6-amine
SMILES	c1cc(cnc1)n2c3cc(ccc3c(n2)C(CC)Nc4c5c(ncn4)nc[nH]5)F
Canonical_SMILES	CC[C@@H](c1nn(c2c1ccc(c2)F)c1cccnc1)Nc1ncnc2c1[nH]cn2
InChI	1/C20H17FN8/c1-2-15(27-20-18-19(24-10-23-18)25-11-26-20)17-14-6-5-12(21)8-16(14)29(28-17)13-4-3-7-22-9-13/h3-11,15H,2H2,1H3,(H2,23,24,25,26,27)/f/h23,27H
InChI_3D	1S/C20H17FN8/c1-2-15(27-20-18-19(24-10-23-18)25-11-26-20)17-14-6-5-12(21)8-16(14)29(28-17)13-4-3-7-22-9-13/h3-11,15H,2H2,1H3,(H2,23,24,25,26,27)/t15-/m0/s1
AuxInfo	1/1/N:18,19,1,3,4,2,6,5,7,9,8,14,13,10,20,12,15,11,16,17,29,21,24,26,22,23,28,25,27/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;;;s2;;s5d10;s3d7;s4d5;s10;d11;s11;;s18;s15s19;d6s7;d8s16;s8d17;s9s11;d15;d9s16;s12s13s25;s17s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s24;s28;/rC:2.6397,3.9644,0;.868,-.4979,0;2.3348,3.012,0;;.868,1.5137,0;3.6227,4.1748,0;3.9858,2.4782,0;.9846,-3.5019,0;3.7624,-5.3274,0;1.736,-.0013,0;2.9477,-3.9161,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6938,-.3126,0;2.2738,-4.6645,0;2.6426,-2.9579,0;4.9049,-.6457,0;3.9538,-.9547,0;3.0028,-1.2637,0;4.3007,3.4328,0;1.2965,-4.4527,0;1.6577,-2.7544,0;3.8676,-4.3259,0;3.2858,.5022,0;2.7773,-5.5368,0;2.6938,1.3168,0;3.3117,-2.2147,0;-.8675,1.5033,0;2.3041,4.335,0;.8677,-.9979,0;1.8459,2.9074,0;-.4327,-.2506,0;.868,2.0137,0;3.7751,4.651,0;4.3198,2.1061,0;.4954,-3.3986,0;4.134,-5.662,0;5.0594,-1.1213,0;4.7504,-.1702,0;5.3804,-.4912,0;4.1083,-1.4302,0;3.7994,-.4792,0;2.5272,-1.4182,0;4.3006,-4.076,0;3.8008,-2.3187,0;
Duplicates	CHEMBL5189673_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189673_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189673_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189673_t1.sdf