CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14867 (12078)

Formula C₂₀H₂₂ClFN₆O₂

MW 432.89

InChIKey ZQPDJCIXJHUERQ-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 4.0309

PSA 107.95

MR 115.706

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.88543

PM7_Total_Energy_ev -5192.99876

PM7_Electronic_Energy_ev -44469.41784

PM7_Dipole_Debye 7.21143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 410.95

PM7_COSMO_Volue_cubic_ang 484.73

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.894222128581748

OPENEYE_Name (4~{R})-4-[3-[(1~{S})-1-(4-amino-3-methyl-pyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluoro-phenyl]pyrrolidin-2-one

SMILES c1c(c(c(c(c1Cl)F)C2CC(=O)NC2)OCC)C(C)n3c4c(c(n3)C)c(ncn4)N

Canonical_SMILES CCOc1c([C@@H]2CNC(=O)C2)c(F)c(cc1[C@@H](n1nc(c2c1ncnc2N)C)C)Cl

InChI 1/C20H22ClFN6O2/c1-4-30-18-12(6-13(21)17(22)16(18)11-5-14(29)24-7-11)10(3)28-20-15(9(2)27-28)19(23)25-8-26-20/h6,8,10-11H,4-5,7H2,1-3H3,(H,24,29)(H2,23,25,26)/f/h24H,23H2

InChI_3D 1S/C20H22ClFN6O2/c1-4-30-18-12(6-13(21)17(22)16(18)11-5-14(29)24-7-11)10(3)28-20-15(9(2)27-28)19(23)25-8-26-20/h6,8,10-11H,4-5,7H2,1-3H3,(H,24,29)(H2,23,25,26)/t10-,11-/m0/s1

AuxInfo 1/1/N:17,16,18,19,13,1,14,2,9,20,15,5,8,12,3,4,7,6,11,10,30,29,26,25,22,21,23,24,27,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4s5;s4;s1d7;s3;d3;s3;;s12;;s4s13s14;s9;;;s17;s5s18;d2s10;s2d11;d9;s10s20s23;s12s14;s11;d12;s6s19;s7;s8;s1;s2;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s25;s26;s26;/rC:2.0039,-5.1897,0;-.868,-1.5137,0;.868,-.5079,0;3.9665,-5.6009,0;2.6755,-4.4417,0;3.6533,-4.6511,0;3.2949,-6.3488,0;2.3102,-6.147,0;1.8258,-.1969,0;.868,-1.515,0;;6.9915,-6.9058,0;6.6807,-5.9554,0;5.3717,-6.913,0;5.6792,-5.9598,0;2.3666,1.4674,0;4.9617,-2.6461,0;1.1837,-3.0863,0;4.0111,-2.9564,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;6.1868,-7.5002,0;0,1,0;7.944,-7.2102,0;4.3214,-3.907,0;3.608,-7.2985,0;1.6421,-6.8911,0;1.515,-5.085,0;-1.3007,-1.7643,0;6.6267,-5.4583,0;7.1695,-5.8501,0;5.1232,-7.3469,0;4.9144,-6.7109,0;5.7297,-5.4624,0;1.8911,1.622,0;2.8422,1.3129,0;2.5212,1.943,0;4.8065,-2.1708,0;5.1169,-3.1214,0;5.437,-2.4909,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;3.5358,-3.1116,0;3.8559,-2.4811,0;2.6103,-2.6229,0;6.1898,-8.0002,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB14867

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14867.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14867.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14867.sdf

Formula	C₂₀H₂₂ClFN₆O₂
MW	432.89
InChIKey	ZQPDJCIXJHUERQ-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	4.0309
PSA	107.95
MR	115.706
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.88543
PM7_Total_Energy_ev	-5192.99876
PM7_Electronic_Energy_ev	-44469.41784
PM7_Dipole_Debye	7.21143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	410.95
PM7_COSMO_Volue_cubic_ang	484.73
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.894222128581748
OPENEYE_Name	(4~{R})-4-[3-[(1~{S})-1-(4-amino-3-methyl-pyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluoro-phenyl]pyrrolidin-2-one
SMILES	c1c(c(c(c(c1Cl)F)C2CC(=O)NC2)OCC)C(C)n3c4c(c(n3)C)c(ncn4)N
Canonical_SMILES	CCOc1c([C@@H]2CNC(=O)C2)c(F)c(cc1[C@@H](n1nc(c2c1ncnc2N)C)C)Cl
InChI	1/C20H22ClFN6O2/c1-4-30-18-12(6-13(21)17(22)16(18)11-5-14(29)24-7-11)10(3)28-20-15(9(2)27-28)19(23)25-8-26-20/h6,8,10-11H,4-5,7H2,1-3H3,(H,24,29)(H2,23,25,26)/f/h24H,23H2
InChI_3D	1S/C20H22ClFN6O2/c1-4-30-18-12(6-13(21)17(22)16(18)11-5-14(29)24-7-11)10(3)28-20-15(9(2)27-28)19(23)25-8-26-20/h6,8,10-11H,4-5,7H2,1-3H3,(H,24,29)(H2,23,25,26)/t10-,11-/m0/s1
AuxInfo	1/1/N:17,16,18,19,13,1,14,2,9,20,15,5,8,12,3,4,7,6,11,10,30,29,26,25,22,21,23,24,27,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4s5;s4;s1d7;s3;d3;s3;;s12;;s4s13s14;s9;;;s17;s5s18;d2s10;s2d11;d9;s10s20s23;s12s14;s11;d12;s6s19;s7;s8;s1;s2;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s25;s26;s26;/rC:2.0039,-5.1897,0;-.868,-1.5137,0;.868,-.5079,0;3.9665,-5.6009,0;2.6755,-4.4417,0;3.6533,-4.6511,0;3.2949,-6.3488,0;2.3102,-6.147,0;1.8258,-.1969,0;.868,-1.515,0;;6.9915,-6.9058,0;6.6807,-5.9554,0;5.3717,-6.913,0;5.6792,-5.9598,0;2.3666,1.4674,0;4.9617,-2.6461,0;1.1837,-3.0863,0;4.0111,-2.9564,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;6.1868,-7.5002,0;0,1,0;7.944,-7.2102,0;4.3214,-3.907,0;3.608,-7.2985,0;1.6421,-6.8911,0;1.515,-5.085,0;-1.3007,-1.7643,0;6.6267,-5.4583,0;7.1695,-5.8501,0;5.1232,-7.3469,0;4.9144,-6.7109,0;5.7297,-5.4624,0;1.8911,1.622,0;2.8422,1.3129,0;2.5212,1.943,0;4.8065,-2.1708,0;5.1169,-3.1214,0;5.437,-2.4909,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;3.5358,-3.1116,0;3.8559,-2.4811,0;2.6103,-2.6229,0;6.1898,-8.0002,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB14867
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14867.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14867.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14867.sdf