CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06817 (6131)

Formula C₂₀H₂₁FN₆O₅

MW 444.42

InChIKey CZFFBEXEKNGXKS-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.35

logP 1.6933

PSA 152.24

MR 109.025

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.76793

PM7_Total_Energy_ev -5797.85197

PM7_Electronic_Energy_ev -47563.19605

PM7_Dipole_Debye 8.00644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.472

PM7_LUMO_Energy_ev -1.367

PM7_COSMO_Area_square_ang 432.83

PM7_COSMO_Volue_cubic_ang 496.19

PM7_Electron_Affinity_ev 1.367

PM7_Ionization_Energy_ev 9.472

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -5.4195

PM7_Electronigativity_ev 5.4195

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 3.623810024676126

OPENEYE_Name ~{N}-[1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

SMILES c1cc(ccc1CNC(=O)c2c(c(=O)n(c(n2)C(C)(C)NC(=O)c3nnc(o3)C)C)O)F

Canonical_SMILES Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(NC(=O)c1nnc(o1)C)(C)C

InChI 1/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)/f/h22,24H

InChI_3D 1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,19,8,5,6,10,9,14,13,7,11,12,20,32,26,23,25,22,21,24,31,29,28,27,30/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d9;s9;;s7;s10;s8;;;;s5;s12s16s17;d7;d8s21;s10d12;s11s12s18;s13s20;s14s19;d11;d13;d14;s7s8;s9;s6;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;s26;s31;/rC:2.6009,-4.4951,0;.8659,-4.4951,0;2.6009,-5.5003,0;.8659,-5.5003,0;1.7334,-3.9976,0;1.7334,-6.008,0;5.6413,4.2438,0;7.2262,4.5782,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.1232,3.3732,0;.8674,-1.4976,0;8.2206,4.4726,0;2.7554,2.7432,0;3.7504,1.0083,0;.8674,3.2626,0;1.7334,-2.9976,0;3.2529,1.8757,0;5.7499,5.2395,0;6.7298,5.4463,0;1.7348,0,0;.8674,1.5126,0;4.1203,2.3732,0;1.7334,-1.9976,0;-.8675,1.5026,0;3.2586,3.8757,0;.0014,-1.9976,0;6.5583,3.8335,0;-.8653,-.5012,0;1.7334,-7.008,0;3.0336,-4.2445,0;.4333,-4.2445,0;3.0347,-5.749,0;.4322,-5.749,0;8.2734,4.9698,0;8.1678,3.9754,0;8.7178,4.4198,0;2.3216,2.4944,0;3.1891,2.9919,0;2.5066,3.1769,0;3.3166,.7595,0;4.1841,1.257,0;3.9991,.5745,0;.3674,3.2626,0;1.3674,3.2626,0;.8674,3.7626,0;1.2334,-2.9976,0;2.2334,-2.9976,0;4.5526,2.122,0;2.1664,-1.7476,0;-.8646,-1.0012,0;

Duplicates DB06817

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06817.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06817.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06817.sdf

Formula	C₂₀H₂₁FN₆O₅
MW	444.42
InChIKey	CZFFBEXEKNGXKS-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.35
logP	1.6933
PSA	152.24
MR	109.025
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.76793
PM7_Total_Energy_ev	-5797.85197
PM7_Electronic_Energy_ev	-47563.19605
PM7_Dipole_Debye	8.00644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.472
PM7_LUMO_Energy_ev	-1.367
PM7_COSMO_Area_square_ang	432.83
PM7_COSMO_Volue_cubic_ang	496.19
PM7_Electron_Affinity_ev	1.367
PM7_Ionization_Energy_ev	9.472
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-5.4195
PM7_Electronigativity_ev	5.4195
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	3.623810024676126
OPENEYE_Name	~{N}-[1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
SMILES	c1cc(ccc1CNC(=O)c2c(c(=O)n(c(n2)C(C)(C)NC(=O)c3nnc(o3)C)C)O)F
Canonical_SMILES	Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(NC(=O)c1nnc(o1)C)(C)C
InChI	1/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)/f/h22,24H
InChI_3D	1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,19,8,5,6,10,9,14,13,7,11,12,20,32,26,23,25,22,21,24,31,29,28,27,30/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;d9;s9;;s7;s10;s8;;;;s5;s12s16s17;d7;d8s21;s10d12;s11s12s18;s13s20;s14s19;d11;d13;d14;s7s8;s9;s6;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;s26;s31;/rC:2.6009,-4.4951,0;.8659,-4.4951,0;2.6009,-5.5003,0;.8659,-5.5003,0;1.7334,-3.9976,0;1.7334,-6.008,0;5.6413,4.2438,0;7.2262,4.5782,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.1232,3.3732,0;.8674,-1.4976,0;8.2206,4.4726,0;2.7554,2.7432,0;3.7504,1.0083,0;.8674,3.2626,0;1.7334,-2.9976,0;3.2529,1.8757,0;5.7499,5.2395,0;6.7298,5.4463,0;1.7348,0,0;.8674,1.5126,0;4.1203,2.3732,0;1.7334,-1.9976,0;-.8675,1.5026,0;3.2586,3.8757,0;.0014,-1.9976,0;6.5583,3.8335,0;-.8653,-.5012,0;1.7334,-7.008,0;3.0336,-4.2445,0;.4333,-4.2445,0;3.0347,-5.749,0;.4322,-5.749,0;8.2734,4.9698,0;8.1678,3.9754,0;8.7178,4.4198,0;2.3216,2.4944,0;3.1891,2.9919,0;2.5066,3.1769,0;3.3166,.7595,0;4.1841,1.257,0;3.9991,.5745,0;.3674,3.2626,0;1.3674,3.2626,0;.8674,3.7626,0;1.2334,-2.9976,0;2.2334,-2.9976,0;4.5526,2.122,0;2.1664,-1.7476,0;-.8646,-1.0012,0;
Duplicates	DB06817
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06817.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06817.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06817.sdf