CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193085_p7 (2535548)

Formula C₂₀H₂₇FN₇

MW 384.48

InChIKey DXXCCODWEPMLLB-DACCUMNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.0122

PSA 86.34

MR 117.584

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.82076

PM7_Total_Energy_ev -4582.10486

PM7_Electronic_Energy_ev -39299.73054

PM7_Dipole_Debye 17.45416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.619

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 400.82

PM7_COSMO_Volue_cubic_ang 468.99

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 10.619

PM7_Energy_Gap_ev 6.989

PM7_Global_Hardness_ev 3.4945

PM7_Global_Softness_ev 0.28616397195593074

PM7_Chemical_Potential_ev -7.1245

PM7_Electronigativity_ev 7.1245

PM7_Back_Donation_Energy_ev -0.873625

PM7_Electrophilicity_ev 7.262627021033052

OPENEYE_Name ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-8-fluoro-2-[(1~{S},2~{R})-2-methylpiperazin-4-ium-1-yl]quinazolin-4-amine

SMILES c1cc2c(c(c1)F)nc(nc2Nc3cc([nH]n3)C(C)(C)C)N4CC[NH2+]CC4C

Canonical_SMILES C[C@@H]1C[NH2+]CCN1c1nc(Nc2n[nH]c(c2)C(C)(C)C)c2c(n1)c(F)ccc2

InChI 1/C20H26FN7/c1-12-11-22-8-9-28(12)19-24-17-13(6-5-7-14(17)21)18(25-19)23-16-10-15(26-27-16)20(2,3)4/h5-7,10,12,22H,8-9,11H2,1-4H3,(H2,23,24,25,26,27)/p+1/fC20H27FN7/h22-23,26H/q+1

InChI_3D 1S/C20H26FN7/c1-12-11-22-8-9-28(12)19-24-17-13(6-5-7-14(17)21)18(25-19)23-16-10-15(26-27-16)20(2,3)4/h5-7,10,12,22H,8-9,11H2,1-4H3,(H2,23,24,25,26,27)/p+1/t12-/m1/s1

AuxInfo 1/1/N:16,17,18,19,1,2,3,12,13,4,14,15,5,7,8,9,6,10,11,20,28,25,27,21,22,24,23,26/E:(2,3,4)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNN+NNFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4;s4;s5;;;s12;;s14;s15;;;;s8s17s18s19;s6d11;d10s11;d9;s8s23;s12s14;s11s13s15;s9s10;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;s25;s27;s25;/rC:;.8679,-.4977,0;0,1.0056,0;3.5711,-2.9937,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0744,1.5089,0;5.2042,1.006,0;5.2066,3.011,0;4.3363,2.5082,0;3.7357,4.1519,0;4.3455,-5.2075,0;5.6649,-5.7166,0;6.174,-4.3972,0;5.2597,-4.8024,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.0539,-2.3365,0;6.0799,2.5138,0;4.3394,1.5082,0;2.6037,-1.4989,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;3.199,-3.3276,0;6.2447,1.0387,0;6.5672,1.594,0;4.8822,.6235,0;5.5253,.6228,0;5.5264,3.3953,0;4.8843,3.3933,0;3.8441,2.4203,0;3.2661,3.9803,0;4.2054,4.3235,0;3.5641,4.6215,0;4.1429,-4.7504,0;4.5481,-5.6647,0;3.8884,-5.4101,0;5.2078,-5.9192,0;6.122,-5.514,0;5.8675,-6.1737,0;6.3766,-4.8543,0;5.9714,-3.94,0;6.6311,-4.1946,0;5.5513,-2.2852,0;6.5722,2.4262,0;2.1707,-1.7489,0;6.2499,2.984,0;

Duplicates CHEMBL5193085_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p7.sdf

Formula	C₂₀H₂₇FN₇
MW	384.48
InChIKey	DXXCCODWEPMLLB-DACCUMNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.0122
PSA	86.34
MR	117.584
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.82076
PM7_Total_Energy_ev	-4582.10486
PM7_Electronic_Energy_ev	-39299.73054
PM7_Dipole_Debye	17.45416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.619
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	400.82
PM7_COSMO_Volue_cubic_ang	468.99
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	10.619
PM7_Energy_Gap_ev	6.989
PM7_Global_Hardness_ev	3.4945
PM7_Global_Softness_ev	0.28616397195593074
PM7_Chemical_Potential_ev	-7.1245
PM7_Electronigativity_ev	7.1245
PM7_Back_Donation_Energy_ev	-0.873625
PM7_Electrophilicity_ev	7.262627021033052
OPENEYE_Name	~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-8-fluoro-2-[(1~{S},2~{R})-2-methylpiperazin-4-ium-1-yl]quinazolin-4-amine
SMILES	c1cc2c(c(c1)F)nc(nc2Nc3cc([nH]n3)C(C)(C)C)N4CC[NH2+]CC4C
Canonical_SMILES	C[C@@H]1C[NH2+]CCN1c1nc(Nc2n[nH]c(c2)C(C)(C)C)c2c(n1)c(F)ccc2
InChI	1/C20H26FN7/c1-12-11-22-8-9-28(12)19-24-17-13(6-5-7-14(17)21)18(25-19)23-16-10-15(26-27-16)20(2,3)4/h5-7,10,12,22H,8-9,11H2,1-4H3,(H2,23,24,25,26,27)/p+1/fC20H27FN7/h22-23,26H/q+1
InChI_3D	1S/C20H26FN7/c1-12-11-22-8-9-28(12)19-24-17-13(6-5-7-14(17)21)18(25-19)23-16-10-15(26-27-16)20(2,3)4/h5-7,10,12,22H,8-9,11H2,1-4H3,(H2,23,24,25,26,27)/p+1/t12-/m1/s1
AuxInfo	1/1/N:16,17,18,19,1,2,3,12,13,4,14,15,5,7,8,9,6,10,11,20,28,25,27,21,22,24,23,26/E:(2,3,4)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNN+NNFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d5;d3s6;d4;s4;s5;;;s12;;s14;s15;;;;s8s17s18s19;s6d11;d10s11;d9;s8s23;s12s14;s11s13s15;s9s10;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;s25;s27;s25;/rC:;.8679,-.4977,0;0,1.0056,0;3.5711,-2.9937,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0744,1.5089,0;5.2042,1.006,0;5.2066,3.011,0;4.3363,2.5082,0;3.7357,4.1519,0;4.3455,-5.2075,0;5.6649,-5.7166,0;6.174,-4.3972,0;5.2597,-4.8024,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.0539,-2.3365,0;6.0799,2.5138,0;4.3394,1.5082,0;2.6037,-1.4989,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;3.199,-3.3276,0;6.2447,1.0387,0;6.5672,1.594,0;4.8822,.6235,0;5.5253,.6228,0;5.5264,3.3953,0;4.8843,3.3933,0;3.8441,2.4203,0;3.2661,3.9803,0;4.2054,4.3235,0;3.5641,4.6215,0;4.1429,-4.7504,0;4.5481,-5.6647,0;3.8884,-5.4101,0;5.2078,-5.9192,0;6.122,-5.514,0;5.8675,-6.1737,0;6.3766,-4.8543,0;5.9714,-3.94,0;6.6311,-4.1946,0;5.5513,-2.2852,0;6.5722,2.4262,0;2.1707,-1.7489,0;6.2499,2.984,0;
Duplicates	CHEMBL5193085_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p7.sdf