CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193735_t0 (2536273)

Formula C₂₀H₁₅F₂N₇

MW 391.39

InChIKey XITUIWBPYHWGOL-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.2161

PSA 84.31

MR 104.827

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.22727

PM7_Total_Energy_ev -4891.2751

PM7_Electronic_Energy_ev -37615.37193

PM7_Dipole_Debye 2.77172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 380.32

PM7_COSMO_Volue_cubic_ang 430.9

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 3.0878127848101267

OPENEYE_Name ~{N}-[(1~{S})-1-[6-fluoro-1-(3-fluorophenyl)indazol-3-yl]ethyl]-9~{H}-purin-6-amine

SMILES c1cc(cc(c1)F)n2c3cc(ccc3c(n2)C(C)Nc4c5c(ncn4)[nH]cn5)F

Canonical_SMILES Fc1ccc2c(c1)n(nc2[C@@H](Nc1ncnc2c1nc[nH]2)C)c1cccc(c1)F

InChI 1/C20H15F2N7/c1-11(27-20-18-19(24-9-23-18)25-10-26-20)17-15-6-5-13(22)8-16(15)29(28-17)14-4-2-3-12(21)7-14/h2-11H,1H3,(H2,23,24,25,26,27)/f/h24,27H

InChI_3D 1S/C20H15F2N7/c1-11(27-20-18-19(24-9-23-18)25-10-26-20)17-15-6-5-13(22)8-16(15)29(28-17)14-4-2-3-12(21)7-14/h2-11H,1H3,(H2,23,24,25,26,27)/t11-/m0/s1

AuxInfo 1/1/N:19,1,4,3,5,2,7,6,9,8,20,15,14,13,10,12,16,11,17,18,29,28,23,25,21,22,27,24,26/F:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNNNNNFFHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2;;s6d10;s3d7;s5d6;d4s7;s10;d11;s11;;s16s19;d8s17;s8d18;d9s11;d16;s9s17;s12s13s24;s18s20;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s25;s27;/rC:2.6397,3.9644,0;.868,-.4979,0;2.3348,3.012,0;3.6227,4.1748,0;;.868,1.5137,0;3.9858,2.4782,0;5.951,-1.8885,0;4.7765,-4.998,0;1.736,-.0013,0;4.6062,-3.3773,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;4.3007,3.4328,0;2.6938,-.3126,0;5.5912,-3.5868,0;4.2899,-2.4227,0;2.0517,-1.5726,0;3.0028,-1.2637,0;6.2575,-2.841,0;4.9672,-1.6793,0;4.1028,-4.2495,0;3.2858,.5022,0;5.6966,-4.5884,0;2.6938,1.3168,0;3.3117,-2.2147,0;-.8675,1.5033,0;5.2785,3.6421,0;2.3041,4.335,0;.8677,-.9979,0;1.8459,2.9074,0;3.7751,4.651,0;-.4327,-.2506,0;.868,2.0137,0;4.3198,2.1061,0;6.2861,-1.5174,0;4.6725,-5.4871,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;3.4783,-1.1092,0;6.1296,-4.8384,0;2.9772,-2.5863,0;

Duplicates CHEMBL5193735_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193735_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193735_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193735_t0.sdf

Formula	C₂₀H₁₅F₂N₇
MW	391.39
InChIKey	XITUIWBPYHWGOL-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.2161
PSA	84.31
MR	104.827
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.22727
PM7_Total_Energy_ev	-4891.2751
PM7_Electronic_Energy_ev	-37615.37193
PM7_Dipole_Debye	2.77172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	380.32
PM7_COSMO_Volue_cubic_ang	430.9
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	3.0878127848101267
OPENEYE_Name	~{N}-[(1~{S})-1-[6-fluoro-1-(3-fluorophenyl)indazol-3-yl]ethyl]-9~{H}-purin-6-amine
SMILES	c1cc(cc(c1)F)n2c3cc(ccc3c(n2)C(C)Nc4c5c(ncn4)[nH]cn5)F
Canonical_SMILES	Fc1ccc2c(c1)n(nc2[C@@H](Nc1ncnc2c1nc[nH]2)C)c1cccc(c1)F
InChI	1/C20H15F2N7/c1-11(27-20-18-19(24-9-23-18)25-10-26-20)17-15-6-5-13(22)8-16(15)29(28-17)14-4-2-3-12(21)7-14/h2-11H,1H3,(H2,23,24,25,26,27)/f/h24,27H
InChI_3D	1S/C20H15F2N7/c1-11(27-20-18-19(24-9-23-18)25-10-26-20)17-15-6-5-13(22)8-16(15)29(28-17)14-4-2-3-12(21)7-14/h2-11H,1H3,(H2,23,24,25,26,27)/t11-/m0/s1
AuxInfo	1/1/N:19,1,4,3,5,2,7,6,9,8,20,15,14,13,10,12,16,11,17,18,29,28,23,25,21,22,27,24,26/F:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNNNNNFFHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;s2;;s6d10;s3d7;s5d6;d4s7;s10;d11;s11;;s16s19;d8s17;s8d18;d9s11;d16;s9s17;s12s13s24;s18s20;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s25;s27;/rC:2.6397,3.9644,0;.868,-.4979,0;2.3348,3.012,0;3.6227,4.1748,0;;.868,1.5137,0;3.9858,2.4782,0;5.951,-1.8885,0;4.7765,-4.998,0;1.736,-.0013,0;4.6062,-3.3773,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;4.3007,3.4328,0;2.6938,-.3126,0;5.5912,-3.5868,0;4.2899,-2.4227,0;2.0517,-1.5726,0;3.0028,-1.2637,0;6.2575,-2.841,0;4.9672,-1.6793,0;4.1028,-4.2495,0;3.2858,.5022,0;5.6966,-4.5884,0;2.6938,1.3168,0;3.3117,-2.2147,0;-.8675,1.5033,0;5.2785,3.6421,0;2.3041,4.335,0;.8677,-.9979,0;1.8459,2.9074,0;3.7751,4.651,0;-.4327,-.2506,0;.868,2.0137,0;4.3198,2.1061,0;6.2861,-1.5174,0;4.6725,-5.4871,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;3.4783,-1.1092,0;6.1296,-4.8384,0;2.9772,-2.5863,0;
Duplicates	CHEMBL5193735_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193735_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193735_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193735_t0.sdf