CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06021_m3_p7 (5630)

Formula C₂₇H₂₉ClFN₆O

MW 508.02

InChIKey ZAJXXUDARPGGOC-RJUXTADUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.45

logP 4.9039

PSA 74.59

MR 151.595

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.93565

PM7_Total_Energy_ev -5843.85991

PM7_Electronic_Energy_ev -52571.84533

PM7_Dipole_Debye 33.24433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.43

PM7_LUMO_Energy_ev -3.919

PM7_COSMO_Area_square_ang 518.89

PM7_COSMO_Volue_cubic_ang 601.59

PM7_Electron_Affinity_ev 3.919

PM7_Ionization_Energy_ev 10.43

PM7_Energy_Gap_ev 6.511

PM7_Global_Hardness_ev 3.2555

PM7_Global_Softness_ev 0.3071724773460298

PM7_Chemical_Potential_ev -7.1745

PM7_Electronigativity_ev 7.1745

PM7_Back_Donation_Energy_ev -0.813875

PM7_Electrophilicity_ev 7.905613615420059

OPENEYE_Name ~{N}-[4-(3-chloro-4-fluoro-anilino)-7-[3-methyl-3-(4-methylpiperazin-1-ium-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide

SMILES C(#CC(C)(C)[NH+]1CCN(CC1)C)c2cc3c(cc2NC(=O)C=C)c(ncn3)Nc4ccc(c(c4)Cl)F

Canonical_SMILES C=CC(=O)Nc1cc2c(ncnc2cc1C#CC([NH+]1CCN(CC1)C)(C)C)Nc1ccc(c(c1)Cl)F

InChI 1/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)/p+1/fC27H29ClFN6O/h32-33,35H/q+1

InChI_3D 1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)/p+1

AuxInfo 1/1/N:17,24,25,26,18,3,4,1,2,20,21,22,23,5,7,6,8,9,12,10,15,14,13,11,19,16,27,36,35,28,29,32,33,30,31,34/E:(2,3)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;s1d5;s6;s5d10;s3d7;d6s9;s4;s7d14;s10;;d17;s18;;;s20;s21;;;;s2s24s25;d8s11;s8d16;s20s21s26;s22s23s27;s12s16;s13s19;d19;s14;s15;s3;s4;s5;s6;s7;s8;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;s31;/rC:-.8675,1.5031,0;-1.735,2.0005,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,1.5135,0;.8679,-.4977,0;3.4711,-3.0042,0;3.4735,1.0079,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-2.5959,-1.5038,0;-2.5973,-.5038,0;-1.732,-.0025,0;-.0136,3.7201,0;-.6086,5.3496,0;-.9577,3.3753,0;-1.5527,5.0049,0;-3.0999,1.6305,0;-3.47,2.9954,0;1.8002,5.3057,0;-2.6025,2.498,0;2.6012,1.5123,0;3.4748,.0023,0;.1564,4.7055,0;-1.7319,4.0161,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8679,2.0135,0;.8677,-.9977,0;3.0377,-3.2535,0;3.9064,1.258,0;-2.1625,-1.7532,0;-3.0285,-1.7544,0;-3.0307,-.2544,0;.4864,3.7215,0;.0742,3.2278,0;-.8586,5.7826,0;-.2253,5.6707,0;-.7064,2.9431,0;-1.3392,3.0521,0;-2.0527,5.0063,0;-1.6391,5.4974,0;-2.6662,1.3817,0;-3.5337,1.8792,0;-3.3487,1.1967,0;-3.7187,2.5617,0;-3.2212,3.4292,0;-3.9037,3.2441,0;1.6287,5.7754,0;1.9717,4.836,0;2.2699,5.4772,0;2.1707,-1.7489,0;-.8646,-1.0013,0;-2.2016,4.1875,0;

Duplicates DB06021_m3_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p7.sdf

Formula	C₂₇H₂₉ClFN₆O
MW	508.02
InChIKey	ZAJXXUDARPGGOC-RJUXTADUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.45
logP	4.9039
PSA	74.59
MR	151.595
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.93565
PM7_Total_Energy_ev	-5843.85991
PM7_Electronic_Energy_ev	-52571.84533
PM7_Dipole_Debye	33.24433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.43
PM7_LUMO_Energy_ev	-3.919
PM7_COSMO_Area_square_ang	518.89
PM7_COSMO_Volue_cubic_ang	601.59
PM7_Electron_Affinity_ev	3.919
PM7_Ionization_Energy_ev	10.43
PM7_Energy_Gap_ev	6.511
PM7_Global_Hardness_ev	3.2555
PM7_Global_Softness_ev	0.3071724773460298
PM7_Chemical_Potential_ev	-7.1745
PM7_Electronigativity_ev	7.1745
PM7_Back_Donation_Energy_ev	-0.813875
PM7_Electrophilicity_ev	7.905613615420059
OPENEYE_Name	~{N}-[4-(3-chloro-4-fluoro-anilino)-7-[3-methyl-3-(4-methylpiperazin-1-ium-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide
SMILES	C(#CC(C)(C)[NH+]1CCN(CC1)C)c2cc3c(cc2NC(=O)C=C)c(ncn3)Nc4ccc(c(c4)Cl)F
Canonical_SMILES	C=CC(=O)Nc1cc2c(ncnc2cc1C#CC([NH+]1CCN(CC1)C)(C)C)Nc1ccc(c(c1)Cl)F
InChI	1/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)/p+1/fC27H29ClFN6O/h32-33,35H/q+1
InChI_3D	1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)/p+1
AuxInfo	1/1/N:17,24,25,26,18,3,4,1,2,20,21,22,23,5,7,6,8,9,12,10,15,14,13,11,19,16,27,36,35,28,29,32,33,30,31,34/E:(2,3)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;s1d5;s6;s5d10;s3d7;d6s9;s4;s7d14;s10;;d17;s18;;;s20;s21;;;;s2s24s25;d8s11;s8d16;s20s21s26;s22s23s27;s12s16;s13s19;d19;s14;s15;s3;s4;s5;s6;s7;s8;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;s31;/rC:-.8675,1.5031,0;-1.735,2.0005,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,1.5135,0;.8679,-.4977,0;3.4711,-3.0042,0;3.4735,1.0079,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;5.2061,-3.0018,0;4.3393,-3.5107,0;2.6038,-.4989,0;-2.5959,-1.5038,0;-2.5973,-.5038,0;-1.732,-.0025,0;-.0136,3.7201,0;-.6086,5.3496,0;-.9577,3.3753,0;-1.5527,5.0049,0;-3.0999,1.6305,0;-3.47,2.9954,0;1.8002,5.3057,0;-2.6025,2.498,0;2.6012,1.5123,0;3.4748,.0023,0;.1564,4.7055,0;-1.7319,4.0161,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;6.0743,-3.498,0;4.3407,-4.5107,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8679,2.0135,0;.8677,-.9977,0;3.0377,-3.2535,0;3.9064,1.258,0;-2.1625,-1.7532,0;-3.0285,-1.7544,0;-3.0307,-.2544,0;.4864,3.7215,0;.0742,3.2278,0;-.8586,5.7826,0;-.2253,5.6707,0;-.7064,2.9431,0;-1.3392,3.0521,0;-2.0527,5.0063,0;-1.6391,5.4974,0;-2.6662,1.3817,0;-3.5337,1.8792,0;-3.3487,1.1967,0;-3.7187,2.5617,0;-3.2212,3.4292,0;-3.9037,3.2441,0;1.6287,5.7754,0;1.9717,4.836,0;2.2699,5.4772,0;2.1707,-1.7489,0;-.8646,-1.0013,0;-2.2016,4.1875,0;
Duplicates	DB06021_m3_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p7.sdf