CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06021_m3_p0 (5629)

Formula C₂₇H₂₈ClFN₆O

MW 507.01

InChIKey ZAJXXUDARPGGOC-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.45

logP 4.6897

PSA 73.39

MR 150.632

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.49846

PM7_Total_Energy_ev -5836.5841

PM7_Electronic_Energy_ev -52003.78489

PM7_Dipole_Debye 10.16413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 517.4

PM7_COSMO_Volue_cubic_ang 594.73

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 3.5928476070528967

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

SMILES C(#CC(C)(C)N1CCN(CC1)C)c2cc3c(cc2NC(=O)C=C)c(ncn3)Nc4ccc(c(c4)Cl)F

Canonical_SMILES C=CC(=O)Nc1cc2c(ncnc2cc1C#CC(N1CCN(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)/f/h32-33H

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)

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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7319,5.7597,0;-.227,4.8967,0;-2.2319,4.8878,0;-.727,4.0248,0;-3.0999,1.6305,0;-3.47,2.9954,0;-.2345,6.6274,0;-2.6025,2.498,0;2.6012,1.5123,0;3.4748,.0023,0;-.7319,5.7599,0;-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;-1.6456,6.2522,0;-2.2021,5.9298,0;.1572,4.5768,0;.1545,5.22,0;-2.6153,5.2088,0;-2.6152,4.5668,0;-.8105,3.5318,0;-.2563,3.8561,0;-3.5337,1.8792,0;-2.6662,1.3817,0;-3.3487,1.1967,0;-3.2212,3.4292,0;-3.7187,2.5617,0;-3.9037,3.2441,0;.1993,6.3787,0;-.6682,6.8761,0;.0142,7.0611,0;2.1707,-1.7489,0;-.8646,-1.0013,0;

Duplicates DB06021_m3_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p0.sdf

Formula	C₂₇H₂₈ClFN₆O
MW	507.01
InChIKey	ZAJXXUDARPGGOC-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.45
logP	4.6897
PSA	73.39
MR	150.632
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.49846
PM7_Total_Energy_ev	-5836.5841
PM7_Electronic_Energy_ev	-52003.78489
PM7_Dipole_Debye	10.16413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	517.4
PM7_COSMO_Volue_cubic_ang	594.73
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	3.5928476070528967
OPENEYE_Name	~{N}-[4-(3-chloro-4-fluoro-anilino)-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide
SMILES	C(#CC(C)(C)N1CCN(CC1)C)c2cc3c(cc2NC(=O)C=C)c(ncn3)Nc4ccc(c(c4)Cl)F
Canonical_SMILES	C=CC(=O)Nc1cc2c(ncnc2cc1C#CC(N1CCN(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)/f/h32-33H
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)
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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7319,5.7597,0;-.227,4.8967,0;-2.2319,4.8878,0;-.727,4.0248,0;-3.0999,1.6305,0;-3.47,2.9954,0;-.2345,6.6274,0;-2.6025,2.498,0;2.6012,1.5123,0;3.4748,.0023,0;-.7319,5.7599,0;-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;-1.6456,6.2522,0;-2.2021,5.9298,0;.1572,4.5768,0;.1545,5.22,0;-2.6153,5.2088,0;-2.6152,4.5668,0;-.8105,3.5318,0;-.2563,3.8561,0;-3.5337,1.8792,0;-2.6662,1.3817,0;-3.3487,1.1967,0;-3.2212,3.4292,0;-3.7187,2.5617,0;-3.9037,3.2441,0;.1993,6.3787,0;-.6682,6.8761,0;.0142,7.0611,0;2.1707,-1.7489,0;-.8646,-1.0013,0;
Duplicates	DB06021_m3_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06021_m3_p0.sdf