CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05294_p7 (5392)

Formula C₂₂H₂₅BrFN₄O₂

MW 476.37

InChIKey UHTHHESEBZOYNR-HHUKQTFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 5.2293

PSA 60.71

MR 124.225

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.11762

PM7_Total_Energy_ev -5055.13663

PM7_Electronic_Energy_ev -41506.48379

PM7_Dipole_Debye 39.48667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.297

PM7_LUMO_Energy_ev -3.908

PM7_COSMO_Area_square_ang 443.11

PM7_COSMO_Volue_cubic_ang 506.41

PM7_Electron_Affinity_ev 3.908

PM7_Ionization_Energy_ev 10.297

PM7_Energy_Gap_ev 6.389

PM7_Global_Hardness_ev 3.1945

PM7_Global_Softness_ev 0.3130380341211457

PM7_Chemical_Potential_ev -7.1025

PM7_Electronigativity_ev 7.1025

PM7_Back_Donation_Energy_ev -0.798625

PM7_Electrophilicity_ev 7.895681053372985

OPENEYE_Name ~{N}-(4-bromo-2-fluoro-phenyl)-6-methoxy-7-[(1-methylpiperidin-1-ium-4-yl)methoxy]quinazolin-4-amine

SMILES c1cc(cc(c1Nc2c3cc(c(cc3ncn2)OCC4CC[NH+](CC4)C)OC)F)Br

Canonical_SMILES COc1cc2c(ncnc2cc1OC[C@@H]1CC[N@H+](CC1)C)Nc1ccc(cc1F)Br

InChI 1/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)/p+1/fC22H25BrFN4O2/h27-28H/q+1

InChI_3D 1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)/p+1

AuxInfo 1/1/N:20,21,2,1,15,16,17,18,5,3,4,22,6,19,13,7,12,9,8,10,11,14,30,29,23,24,26,25,27,28/E:(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1;s3;s4d10;s5d9;s2d5;s7;;;s15;s16;s15s16;;;s19;d6s8;s6d14;s17s18s20;s9s14;s10s21;s11s22;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s25;/rC:3.4667,-2.999,0;4.3372,-3.5017,0;.8679,-.4977,0;.8679,1.5135,0;5.2048,-1.9992,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;4.3343,-1.4965,0;5.2107,-3.0043,0;2.6038,-.4989,0;-3.8826,-.6494,0;-3.588,1.0604,0;-4.8732,-.4787,0;-4.5786,1.2311,0;-3.245,.1211,0;-6.7366,-.4214,0;-.8638,-1.5013,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;-5.2262,.4624,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;4.333,-.4965,0;6.0767,-3.5044,0;3.0333,-3.2483,0;4.3357,-4.0017,0;.8677,-.9977,0;.8679,2.0135,0;5.6371,-1.7479,0;3.9064,1.258,0;-3.4481,-.8968,0;-4.0513,-1.12,0;-3.5895,1.5604,0;-3.0958,1.1482,0;-4.8703,-.9787,0;-5.3649,-.5694,0;-5.0116,1.4811,0;-4.4085,1.7013,0;-2.9218,-.2604,0;-6.9891,.0101,0;-6.4841,-.853,0;-7.1681,-.674,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.1707,-1.7489,0;-5.5484,.8448,0;

Duplicates DB05294_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05294_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05294_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05294_p7.sdf

Formula	C₂₂H₂₅BrFN₄O₂
MW	476.37
InChIKey	UHTHHESEBZOYNR-HHUKQTFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	5.2293
PSA	60.71
MR	124.225
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.11762
PM7_Total_Energy_ev	-5055.13663
PM7_Electronic_Energy_ev	-41506.48379
PM7_Dipole_Debye	39.48667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.297
PM7_LUMO_Energy_ev	-3.908
PM7_COSMO_Area_square_ang	443.11
PM7_COSMO_Volue_cubic_ang	506.41
PM7_Electron_Affinity_ev	3.908
PM7_Ionization_Energy_ev	10.297
PM7_Energy_Gap_ev	6.389
PM7_Global_Hardness_ev	3.1945
PM7_Global_Softness_ev	0.3130380341211457
PM7_Chemical_Potential_ev	-7.1025
PM7_Electronigativity_ev	7.1025
PM7_Back_Donation_Energy_ev	-0.798625
PM7_Electrophilicity_ev	7.895681053372985
OPENEYE_Name	~{N}-(4-bromo-2-fluoro-phenyl)-6-methoxy-7-[(1-methylpiperidin-1-ium-4-yl)methoxy]quinazolin-4-amine
SMILES	c1cc(cc(c1Nc2c3cc(c(cc3ncn2)OCC4CC[NH+](CC4)C)OC)F)Br
Canonical_SMILES	COc1cc2c(ncnc2cc1OC[C@@H]1CC[N@H+](CC1)C)Nc1ccc(cc1F)Br
InChI	1/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)/p+1/fC22H25BrFN4O2/h27-28H/q+1
InChI_3D	1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)/p+1
AuxInfo	1/1/N:20,21,2,1,15,16,17,18,5,3,4,22,6,19,13,7,12,9,8,10,11,14,30,29,23,24,26,25,27,28/E:(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1;s3;s4d10;s5d9;s2d5;s7;;;s15;s16;s15s16;;;s19;d6s8;s6d14;s17s18s20;s9s14;s10s21;s11s22;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;s25;/rC:3.4667,-2.999,0;4.3372,-3.5017,0;.8679,-.4977,0;.8679,1.5135,0;5.2048,-1.9992,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;4.3343,-1.4965,0;5.2107,-3.0043,0;2.6038,-.4989,0;-3.8826,-.6494,0;-3.588,1.0604,0;-4.8732,-.4787,0;-4.5786,1.2311,0;-3.245,.1211,0;-6.7366,-.4214,0;-.8638,-1.5013,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;-5.2262,.4624,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;4.333,-.4965,0;6.0767,-3.5044,0;3.0333,-3.2483,0;4.3357,-4.0017,0;.8677,-.9977,0;.8679,2.0135,0;5.6371,-1.7479,0;3.9064,1.258,0;-3.4481,-.8968,0;-4.0513,-1.12,0;-3.5895,1.5604,0;-3.0958,1.1482,0;-4.8703,-.9787,0;-5.3649,-.5694,0;-5.0116,1.4811,0;-4.4085,1.7013,0;-2.9218,-.2604,0;-6.9891,.0101,0;-6.4841,-.853,0;-7.1681,-.674,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.1707,-1.7489,0;-5.5484,.8448,0;
Duplicates	DB05294_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05294_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05294_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05294_p7.sdf