CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17079 (13328)

Formula C₁₉H₂₀F₄N₆O₂

MW 440.41

InChIKey SKMKJBYBPYBDMN-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.2563

PSA 89.63

MR 109.463

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.2381

PM7_Total_Energy_ev -6173.18228

PM7_Electronic_Energy_ev -47265.92867

PM7_Dipole_Debye 1.69118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 409.1

PM7_COSMO_Volue_cubic_ang 470.31

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.9078276307498423

OPENEYE_Name 3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1~{S},4~{S},5~{S})-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

SMILES c1c(cnc(c1OC(F)F)N)c2cc(nc(n2)N3CCC(C3)(F)F)N4CC5CC4CO5

Canonical_SMILES FC(Oc1cc(cnc1N)c1cc(nc(n1)N1CCC(C1)(F)F)N1C[C@@H]2C[C@H]1CO2)F

InChI 1/C19H20F4N6O2/c20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-12-4-11(29)8-30-12)27-18(26-13)28-2-1-19(22,23)9-28/h3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/f/h24H2

InChI_3D 1S/C19H20F4N6O2/c20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-12-4-11(29)8-30-12)27-18(26-13)28-2-1-19(22,23)9-28/h3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/t11-,12-/m0/s1

AuxInfo 1/1/N:10,12,1,11,2,3,13,15,14,4,16,17,6,5,7,8,19,9,18,30,31,28,29,25,20,21,22,24,23,26,27/E:(20,21)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1;d2s4;s2;d5;;;;s10;;;;s11s15;s11s13;s10s14;;d3s8;s6d9;d7s9;s7s13s16;s9s12s14;s8;s15s17;s5s19;s18;s18;s19;s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s25;s25;/rC:-4.3313,-.5159,0;-1.7306,-.0064,0;-3.4693,.99,0;-3.4656,-.0152,0;-5.2006,-.0215,0;-2.5985,-.5133,0;-.8635,-.5044,0;-5.2043,.9837,0;-1.7235,-2.0113,0;-1.2002,-4.549,0;1.3099,.4988,0;-.9027,-3.5944,0;0,1.018,0;-2.5224,-3.6098,0;1.7572,0,0;.8934,-.5038,0;.8786,1.5322,0;-2.2016,-4.5586,0;-6.059,-1.5259,0;-4.3386,1.4945,0;-2.5992,-1.5183,0;-.8556,-1.5043,0;;-1.7156,-3.0113,0;-6.0736,1.478,0;1.7572,1.018,0;-6.0641,-.5259,0;-3.1774,-4.7773,0;-2.0869,-5.5519,0;-7.059,-1.531,0;-6.0539,-2.5259,0;-4.3295,-1.0159,0;-1.7325,.4936,0;-3.0365,1.2403,0;-1.2473,-5.0468,0;-.7099,-4.6475,0;1.7061,.8038,0;1.7066,.1945,0;-.4439,-3.7931,0;-.6562,-3.1594,0;-.4922,.9302,0;-.1729,1.4872,0;-2.777,-3.1794,0;-2.9769,-3.8182,0;2.2495,.0875,0;1.9296,-.4693,0;.897,-1.0038,0;.8786,2.0322,0;-5.559,-1.5234,0;-6.0769,1.978,0;-6.5049,1.2251,0;

Duplicates DB17079

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17079.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17079.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17079.sdf

Formula	C₁₉H₂₀F₄N₆O₂
MW	440.41
InChIKey	SKMKJBYBPYBDMN-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.2563
PSA	89.63
MR	109.463
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.2381
PM7_Total_Energy_ev	-6173.18228
PM7_Electronic_Energy_ev	-47265.92867
PM7_Dipole_Debye	1.69118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	409.1
PM7_COSMO_Volue_cubic_ang	470.31
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.9078276307498423
OPENEYE_Name	3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(1~{S},4~{S},5~{S})-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILES	c1c(cnc(c1OC(F)F)N)c2cc(nc(n2)N3CCC(C3)(F)F)N4CC5CC4CO5
Canonical_SMILES	FC(Oc1cc(cnc1N)c1cc(nc(n1)N1CCC(C1)(F)F)N1C[C@@H]2C[C@H]1CO2)F
InChI	1/C19H20F4N6O2/c20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-12-4-11(29)8-30-12)27-18(26-13)28-2-1-19(22,23)9-28/h3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/f/h24H2
InChI_3D	1S/C19H20F4N6O2/c20-17(21)31-14-3-10(6-25-16(14)24)13-5-15(29-7-12-4-11(29)8-30-12)27-18(26-13)28-2-1-19(22,23)9-28/h3,5-6,11-12,17H,1-2,4,7-9H2,(H2,24,25)/t11-,12-/m0/s1
AuxInfo	1/1/N:10,12,1,11,2,3,13,15,14,4,16,17,6,5,7,8,19,9,18,30,31,28,29,25,20,21,22,24,23,26,27/E:(20,21)(22,23)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1;d2s4;s2;d5;;;;s10;;;;s11s15;s11s13;s10s14;;d3s8;s6d9;d7s9;s7s13s16;s9s12s14;s8;s15s17;s5s19;s18;s18;s19;s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s25;s25;/rC:-4.3313,-.5159,0;-1.7306,-.0064,0;-3.4693,.99,0;-3.4656,-.0152,0;-5.2006,-.0215,0;-2.5985,-.5133,0;-.8635,-.5044,0;-5.2043,.9837,0;-1.7235,-2.0113,0;-1.2002,-4.549,0;1.3099,.4988,0;-.9027,-3.5944,0;0,1.018,0;-2.5224,-3.6098,0;1.7572,0,0;.8934,-.5038,0;.8786,1.5322,0;-2.2016,-4.5586,0;-6.059,-1.5259,0;-4.3386,1.4945,0;-2.5992,-1.5183,0;-.8556,-1.5043,0;;-1.7156,-3.0113,0;-6.0736,1.478,0;1.7572,1.018,0;-6.0641,-.5259,0;-3.1774,-4.7773,0;-2.0869,-5.5519,0;-7.059,-1.531,0;-6.0539,-2.5259,0;-4.3295,-1.0159,0;-1.7325,.4936,0;-3.0365,1.2403,0;-1.2473,-5.0468,0;-.7099,-4.6475,0;1.7061,.8038,0;1.7066,.1945,0;-.4439,-3.7931,0;-.6562,-3.1594,0;-.4922,.9302,0;-.1729,1.4872,0;-2.777,-3.1794,0;-2.9769,-3.8182,0;2.2495,.0875,0;1.9296,-.4693,0;.897,-1.0038,0;.8786,2.0322,0;-5.559,-1.5234,0;-6.0769,1.978,0;-6.5049,1.2251,0;
Duplicates	DB17079
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17079.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17079.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17079.sdf