CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16191 (12900)

Formula C₂₀H₁₈FN₅O₃

MW 395.39

InChIKey OYFMQDVLFYKOPZ-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 4.3088

PSA 105.07

MR 107.894

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.14607

PM7_Total_Energy_ev -4981.0292

PM7_Electronic_Energy_ev -39869.26274

PM7_Dipole_Debye 7.92067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 377.62

PM7_COSMO_Volue_cubic_ang 447.54

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.9440082051282053

OPENEYE_Name 5-[[2-(4-fluoro-3-methoxy-5-methyl-anilino)-5-methyl-pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc2c(cc1Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)F)C)C)[nH]c(=O)o2

Canonical_SMILES COc1cc(Nc2ncc(c(n2)Nc2ccc3c(c2)[nH]c(=O)o3)C)cc(c1F)C

InChI 1/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)/f/h23-25H

InChI_3D 1S/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,10,11,9,12,13,14,15,16,17,29,21,24,25,23,22,26,28,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d6;s4;s1d4;s3d5;s2d9;s5;s7d13;s8;;;s7;s8;;s6d16;d15s16;s9s17;s10s15;s11s16;d17;s12s17;s13s20;s14;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;/rC:0,1.0058,0;.868,1.5138,0;1.7511,-5.7427,0;.868,-.4978,0;.0162,-5.7502,0;-1.7291,-3.0052,0;1.7555,-6.7478,0;-1.7305,-2.0001,0;1.736,-.0012,0;;.8815,-5.2489,0;1.736,1.0058,0;.0205,-6.7554,0;.8902,-7.2593,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;2.6251,-7.2415,0;-2.5966,-1.5002,0;-1.7115,-6.7578,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;2.6938,1.3169,0;-.8448,-7.2566,0;.8945,-8.2593,0;-.4337,1.2545,0;.868,2.0138,0;2.1827,-5.4902,0;.8677,-.9978,0;-.4176,-5.5014,0;-2.1625,-3.2546,0;2.872,-6.8067,0;2.3783,-7.6763,0;3.06,-7.4884,0;-2.3466,-1.0671,0;-2.8466,-1.9332,0;-3.0296,-1.2502,0;-1.4621,-6.3244,0;-1.9609,-7.1911,0;-2.1449,-6.5084,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;

Duplicates DB16191

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16191.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16191.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16191.sdf

Formula	C₂₀H₁₈FN₅O₃
MW	395.39
InChIKey	OYFMQDVLFYKOPZ-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	4.3088
PSA	105.07
MR	107.894
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.14607
PM7_Total_Energy_ev	-4981.0292
PM7_Electronic_Energy_ev	-39869.26274
PM7_Dipole_Debye	7.92067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	377.62
PM7_COSMO_Volue_cubic_ang	447.54
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.9440082051282053
OPENEYE_Name	5-[[2-(4-fluoro-3-methoxy-5-methyl-anilino)-5-methyl-pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)F)C)C)[nH]c(=O)o2
Canonical_SMILES	COc1cc(Nc2ncc(c(n2)Nc2ccc3c(c2)[nH]c(=O)o3)C)cc(c1F)C
InChI	1/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)/f/h23-25H
InChI_3D	1S/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,10,11,9,12,13,14,15,16,17,29,21,24,25,23,22,26,28,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d6;s4;s1d4;s3d5;s2d9;s5;s7d13;s8;;;s7;s8;;s6d16;d15s16;s9s17;s10s15;s11s16;d17;s12s17;s13s20;s14;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;/rC:0,1.0058,0;.868,1.5138,0;1.7511,-5.7427,0;.868,-.4978,0;.0162,-5.7502,0;-1.7291,-3.0052,0;1.7555,-6.7478,0;-1.7305,-2.0001,0;1.736,-.0012,0;;.8815,-5.2489,0;1.736,1.0058,0;.0205,-6.7554,0;.8902,-7.2593,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;2.6251,-7.2415,0;-2.5966,-1.5002,0;-1.7115,-6.7578,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;2.6938,1.3169,0;-.8448,-7.2566,0;.8945,-8.2593,0;-.4337,1.2545,0;.868,2.0138,0;2.1827,-5.4902,0;.8677,-.9978,0;-.4176,-5.5014,0;-2.1625,-3.2546,0;2.872,-6.8067,0;2.3783,-7.6763,0;3.06,-7.4884,0;-2.3466,-1.0671,0;-2.8466,-1.9332,0;-3.0296,-1.2502,0;-1.4621,-6.3244,0;-1.9609,-7.1911,0;-2.1449,-6.5084,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;
Duplicates	DB16191
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16191.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16191.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16191.sdf