CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188642_t0 (2530631)

Formula C₁₉H₁₆FN₉

MW 389.4

InChIKey PZBGROLTJXTPGF-ZFCLZRCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.6354

PSA 123.22

MR 107.069

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.9183

PM7_Total_Energy_ev -4688.66147

PM7_Electronic_Energy_ev -37765.56438

PM7_Dipole_Debye 2.51244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 380.17

PM7_COSMO_Volue_cubic_ang 433.86

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 3.030600838424542

OPENEYE_Name ~{N}6-[(1~{S})-1-[6-fluoro-1-(3-pyridyl)indazol-3-yl]ethyl]-9~{H}-purine-2,6-diamine

SMILES c1cc(cnc1)n2c3cc(ccc3c(n2)C(C)Nc4c5c(nc(n4)N)[nH]cn5)F

Canonical_SMILES Fc1ccc2c(c1)n(nc2[C@@H](Nc1nc(N)nc2c1nc[nH]2)C)c1cccnc1

InChI 1/C19H16FN9/c1-10(25-18-16-17(24-9-23-16)26-19(21)27-18)15-13-5-4-11(20)7-14(13)29(28-15)12-3-2-6-22-8-12/h2-10H,1H3,(H4,21,23,24,25,26,27)/f/h24-25H,21H2

InChI_3D 1S/C19H16FN9/c1-10(25-18-16-17(24-9-23-16)26-19(21)27-18)15-13-5-4-11(20)7-14(13)29(28-15)12-3-2-6-22-8-12/h2-10H,1H3,(H4,21,23,24,25,26,27)/t10-/m0/s1

AuxInfo 1/1/N:18,1,3,4,2,6,5,7,8,19,13,12,9,11,14,10,15,16,17,29,27,20,21,25,28,23,24,22,26/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNNNNNNFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;;s2;;s5d9;s3d7;s4d5;s9;d10;s10;;;s14s18;d6s7;d8s10;d14;s15d17;d16s17;s8s15;s11s12s22;s17;s16s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s25;s27;s27;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;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;2.6938,-.3126,0;5.5912,-3.5868,0;4.2899,-2.4227,0;5.951,-1.8885,0;2.0517,-1.5726,0;3.0028,-1.2637,0;4.3007,3.4328,0;4.1028,-4.2495,0;3.2858,.5022,0;6.2575,-2.841,0;4.9672,-1.6793,0;5.6966,-4.5884,0;2.6938,1.3168,0;6.6212,-1.1463,0;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;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;7.1101,-1.251,0;6.4674,-.6705,0;2.9772,-2.5863,0;

Duplicates CHEMBL5188642_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188642_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188642_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188642_t0.sdf

Formula	C₁₉H₁₆FN₉
MW	389.4
InChIKey	PZBGROLTJXTPGF-ZFCLZRCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.6354
PSA	123.22
MR	107.069
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.9183
PM7_Total_Energy_ev	-4688.66147
PM7_Electronic_Energy_ev	-37765.56438
PM7_Dipole_Debye	2.51244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	380.17
PM7_COSMO_Volue_cubic_ang	433.86
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	3.030600838424542
OPENEYE_Name	~{N}6-[(1~{S})-1-[6-fluoro-1-(3-pyridyl)indazol-3-yl]ethyl]-9~{H}-purine-2,6-diamine
SMILES	c1cc(cnc1)n2c3cc(ccc3c(n2)C(C)Nc4c5c(nc(n4)N)[nH]cn5)F
Canonical_SMILES	Fc1ccc2c(c1)n(nc2[C@@H](Nc1nc(N)nc2c1nc[nH]2)C)c1cccnc1
InChI	1/C19H16FN9/c1-10(25-18-16-17(24-9-23-16)26-19(21)27-18)15-13-5-4-11(20)7-14(13)29(28-15)12-3-2-6-22-8-12/h2-10H,1H3,(H4,21,23,24,25,26,27)/f/h24-25H,21H2
InChI_3D	1S/C19H16FN9/c1-10(25-18-16-17(24-9-23-16)26-19(21)27-18)15-13-5-4-11(20)7-14(13)29(28-15)12-3-2-6-22-8-12/h2-10H,1H3,(H4,21,23,24,25,26,27)/t10-/m0/s1
AuxInfo	1/1/N:18,1,3,4,2,6,5,7,8,19,13,12,9,11,14,10,15,16,17,29,27,20,21,25,28,23,24,22,26/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNNNNNNFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;;s2;;s5d9;s3d7;s4d5;s9;d10;s10;;;s14s18;d6s7;d8s10;d14;s15d17;d16s17;s8s15;s11s12s22;s17;s16s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s25;s27;s27;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;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;2.6938,-.3126,0;5.5912,-3.5868,0;4.2899,-2.4227,0;5.951,-1.8885,0;2.0517,-1.5726,0;3.0028,-1.2637,0;4.3007,3.4328,0;4.1028,-4.2495,0;3.2858,.5022,0;6.2575,-2.841,0;4.9672,-1.6793,0;5.6966,-4.5884,0;2.6938,1.3168,0;6.6212,-1.1463,0;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;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;7.1101,-1.251,0;6.4674,-.6705,0;2.9772,-2.5863,0;
Duplicates	CHEMBL5188642_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188642_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188642_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188642_t0.sdf