CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199667_t1 (2542653)

Formula C₁₉H₁₅FN₈

MW 374.38

InChIKey VBKVTRMFUFDLJN-ZVNAXFNBNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

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 2.54

logP 3.472

PSA 97.2

MR 102.664

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.83898

PM7_Total_Energy_ev -4488.19491

PM7_Electronic_Energy_ev -35301.60926

PM7_Dipole_Debye 8.57214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 368.46

PM7_COSMO_Volue_cubic_ang 418.17

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.322537847446671

OPENEYE_Name ~{N}-[(1~{S})-1-[5-fluoro-1-(3-pyridyl)indazol-3-yl]ethyl]-7~{H}-purin-6-amine

SMILES c1cc(cnc1)n2c3ccc(cc3c(n2)C(C)Nc4c5c(ncn4)nc[nH]5)F

Canonical_SMILES Fc1ccc2c(c1)c(nn2c1cccnc1)[C@@H](Nc1ncnc2c1[nH]cn2)C

InChI 1/C19H15FN8/c1-11(26-19-17-18(23-9-22-17)24-10-25-19)16-14-7-12(20)4-5-15(14)28(27-16)13-3-2-6-21-8-13/h2-11H,1H3,(H2,22,23,24,25,26)/f/h22,26H

InChI_3D 1S/C19H15FN8/c1-11(26-19-17-18(23-9-22-17)24-10-25-19)16-14-7-12(20)4-5-15(14)28(27-16)13-3-2-6-21-8-13/h2-11H,1H3,(H2,22,23,24,25,26)/t11-/m0/s1

AuxInfo 1/1/N:18,1,3,4,2,6,5,7,9,8,19,14,13,10,12,15,11,16,17,28,20,23,25,21,22,27,24,26/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;;;s5;;s2d10;s3d7;s4d5;s10;d11;s11;;s15s18;d6s7;d8s16;s8d17;s9s11;d15;d9s16;s12s13s24;s17s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s23;s27;/rC:2.6397,3.9644,0;.868,1.5137,0;2.3348,3.012,0;0,1.0058,0;.868,-.4979,0;3.6227,4.1748,0;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;3.0029,2.2678,0;;2.6938,-.3126,0;5.5912,-3.5868,0;4.2899,-2.4227,0;2.0517,-1.5726,0;3.0028,-1.2637,0;4.3007,3.4328,0;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;-.8653,-.5012,0;2.3041,4.335,0;.868,2.0137,0;1.8459,2.9074,0;-.4337,1.2545,0;.8677,-.9979,0;3.7751,4.651,0;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;3.6055,-4.3018,0;2.9772,-2.5863,0;

Duplicates CHEMBL5199667_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199667_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199667_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199667_t1.sdf

Formula	C₁₉H₁₅FN₈
MW	374.38
InChIKey	VBKVTRMFUFDLJN-ZVNAXFNBNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
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	2.54
logP	3.472
PSA	97.2
MR	102.664
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.83898
PM7_Total_Energy_ev	-4488.19491
PM7_Electronic_Energy_ev	-35301.60926
PM7_Dipole_Debye	8.57214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	368.46
PM7_COSMO_Volue_cubic_ang	418.17
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.322537847446671
OPENEYE_Name	~{N}-[(1~{S})-1-[5-fluoro-1-(3-pyridyl)indazol-3-yl]ethyl]-7~{H}-purin-6-amine
SMILES	c1cc(cnc1)n2c3ccc(cc3c(n2)C(C)Nc4c5c(ncn4)nc[nH]5)F
Canonical_SMILES	Fc1ccc2c(c1)c(nn2c1cccnc1)[C@@H](Nc1ncnc2c1[nH]cn2)C
InChI	1/C19H15FN8/c1-11(26-19-17-18(23-9-22-17)24-10-25-19)16-14-7-12(20)4-5-15(14)28(27-16)13-3-2-6-21-8-13/h2-11H,1H3,(H2,22,23,24,25,26)/f/h22,26H
InChI_3D	1S/C19H15FN8/c1-11(26-19-17-18(23-9-22-17)24-10-25-19)16-14-7-12(20)4-5-15(14)28(27-16)13-3-2-6-21-8-13/h2-11H,1H3,(H2,22,23,24,25,26)/t11-/m0/s1
AuxInfo	1/1/N:18,1,3,4,2,6,5,7,9,8,19,14,13,10,12,15,11,16,17,28,20,23,25,21,22,27,24,26/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;;;s5;;s2d10;s3d7;s4d5;s10;d11;s11;;s15s18;d6s7;d8s16;s8d17;s9s11;d15;d9s16;s12s13s24;s17s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s23;s27;/rC:2.6397,3.9644,0;.868,1.5137,0;2.3348,3.012,0;0,1.0058,0;.868,-.4979,0;3.6227,4.1748,0;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;3.0029,2.2678,0;;2.6938,-.3126,0;5.5912,-3.5868,0;4.2899,-2.4227,0;2.0517,-1.5726,0;3.0028,-1.2637,0;4.3007,3.4328,0;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;-.8653,-.5012,0;2.3041,4.335,0;.868,2.0137,0;1.8459,2.9074,0;-.4337,1.2545,0;.8677,-.9979,0;3.7751,4.651,0;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;3.6055,-4.3018,0;2.9772,-2.5863,0;
Duplicates	CHEMBL5199667_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199667_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199667_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199667_t1.sdf