CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15068 (12216)

Formula C₂₄H₂₂F₃N₅O₅

MW 517.47

InChIKey DKNUPRMJNUQNHR-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.56

logP 6.0572

PSA 120.63

MR 127.281

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.66859

PM7_Total_Energy_ev -7046.5624

PM7_Electronic_Energy_ev -58945.25831

PM7_Dipole_Debye 9.47752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 475.79

PM7_COSMO_Volue_cubic_ang 562.41

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 3.3099093171223384

OPENEYE_Name 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(2,2,2-trifluoro-1,1-dimethyl-ethyl)isoxazol-3-yl]urea

SMILES c1cc(cc(c1)Oc2c3cc(c(cc3ncn2)OC)OC)NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F

Canonical_SMILES COc1cc2c(ncnc2cc1OC)Oc1cccc(c1)NC(=O)Nc1noc(c1)C(C(F)(F)F)(C)C

InChI 1/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)/f/h30-31H

InChI_3D 1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)

AuxInfo 1/1/N:19,20,21,22,1,2,3,6,4,5,7,8,11,12,9,10,13,14,15,16,17,18,23,24,35,36,37,25,26,28,29,27,30,33,34,32,31/E:(1,2)(25,26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;d5s9;s2d6;d3s6;s4;s5d13;d7;s7;s9;;;;;;s15s19s20;s23;d8s10;s8d17;d16;s11s18;s16s18;d18;s15s27;s12s17;s13s21;s14s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s28;s29;/rC:5.2137,-2.0043,0;5.2107,-3.0043,0;4.3432,-1.5016,0;.8679,-.4977,0;.8679,1.5135,0;3.4756,-3.0041,0;6.1871,-7.5004,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;4.3461,-3.5068,0;3.4697,-1.999,0;;0,1.0056,0;7.1657,-7.7055,0;6.0822,-6.5044,0;2.6038,-.4989,0;5.2141,-5.0056,0;8.7908,-8.8979,0;6.9635,-9.7109,0;-.8638,-1.5013,0;-1.732,1.0005,0;7.8771,-9.3044,0;8.2837,-10.2181,0;2.6012,1.5123,0;3.4748,.0023,0;6.9962,-6.0946,0;4.3474,-4.5068,0;5.2155,-6.0056,0;6.0795,-4.5044,0;7.6688,-6.8408,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;9.1973,-9.8115,0;7.37,-10.6246,0;8.6902,-11.1317,0;5.6471,-1.7549,0;5.6437,-3.2543,0;4.3447,-1.0016,0;.8677,-.9977,0;.8679,2.0135,0;3.0433,-3.2553,0;5.816,-7.8355,0;3.9064,1.258,0;8.5875,-8.4411,0;8.994,-9.3547,0;9.2476,-8.6946,0;7.1668,-10.1677,0;6.7602,-9.2541,0;6.5067,-9.9142,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.9148,-4.7574,0;4.7829,-6.2562,0;

Duplicates DB15068

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15068.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15068.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15068.sdf

Formula	C₂₄H₂₂F₃N₅O₅
MW	517.47
InChIKey	DKNUPRMJNUQNHR-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.56
logP	6.0572
PSA	120.63
MR	127.281
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.66859
PM7_Total_Energy_ev	-7046.5624
PM7_Electronic_Energy_ev	-58945.25831
PM7_Dipole_Debye	9.47752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	475.79
PM7_COSMO_Volue_cubic_ang	562.41
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	3.3099093171223384
OPENEYE_Name	1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(2,2,2-trifluoro-1,1-dimethyl-ethyl)isoxazol-3-yl]urea
SMILES	c1cc(cc(c1)Oc2c3cc(c(cc3ncn2)OC)OC)NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F
Canonical_SMILES	COc1cc2c(ncnc2cc1OC)Oc1cccc(c1)NC(=O)Nc1noc(c1)C(C(F)(F)F)(C)C
InChI	1/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)/f/h30-31H
InChI_3D	1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
AuxInfo	1/1/N:19,20,21,22,1,2,3,6,4,5,7,8,11,12,9,10,13,14,15,16,17,18,23,24,35,36,37,25,26,28,29,27,30,33,34,32,31/E:(1,2)(25,26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;d5s9;s2d6;d3s6;s4;s5d13;d7;s7;s9;;;;;;s15s19s20;s23;d8s10;s8d17;d16;s11s18;s16s18;d18;s15s27;s12s17;s13s21;s14s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s28;s29;/rC:5.2137,-2.0043,0;5.2107,-3.0043,0;4.3432,-1.5016,0;.8679,-.4977,0;.8679,1.5135,0;3.4756,-3.0041,0;6.1871,-7.5004,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;4.3461,-3.5068,0;3.4697,-1.999,0;;0,1.0056,0;7.1657,-7.7055,0;6.0822,-6.5044,0;2.6038,-.4989,0;5.2141,-5.0056,0;8.7908,-8.8979,0;6.9635,-9.7109,0;-.8638,-1.5013,0;-1.732,1.0005,0;7.8771,-9.3044,0;8.2837,-10.2181,0;2.6012,1.5123,0;3.4748,.0023,0;6.9962,-6.0946,0;4.3474,-4.5068,0;5.2155,-6.0056,0;6.0795,-4.5044,0;7.6688,-6.8408,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;9.1973,-9.8115,0;7.37,-10.6246,0;8.6902,-11.1317,0;5.6471,-1.7549,0;5.6437,-3.2543,0;4.3447,-1.0016,0;.8677,-.9977,0;.8679,2.0135,0;3.0433,-3.2553,0;5.816,-7.8355,0;3.9064,1.258,0;8.5875,-8.4411,0;8.994,-9.3547,0;9.2476,-8.6946,0;7.1668,-10.1677,0;6.7602,-9.2541,0;6.5067,-9.9142,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.9148,-4.7574,0;4.7829,-6.2562,0;
Duplicates	DB15068
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15068.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15068.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15068.sdf