CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193085_p0 (2535547)

Formula C₂₀H₂₆FN₇

MW 383.47

InChIKey DXXCCODWEPMLLB-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 0

XLogP3 0

XLogP 2.72

logP 3.798

PSA 81.76

MR 116.621

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.104

PM7_Total_Energy_ev -4574.80202

PM7_Electronic_Energy_ev -38823.02743

PM7_Dipole_Debye 6.18111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.212

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 399.85

PM7_COSMO_Volue_cubic_ang 466.98

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.212

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 2.812598664486236

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

SMILES c1cc2c(c(c1)F)nc(nc2Nc3cc([nH]n3)C(C)(C)C)N4CCNCC4C

Canonical_SMILES C[C@@H]1CNCCN1c1nc(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)/f/h23,26H

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)/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:54cCCCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.7324,1.889,0;5.8621,1.3862,0;5.8646,3.3911,0;4.9943,2.8883,0;3.2698,2.5905,0;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;6.7293,2.889,0;4.9888,1.8834,0;2.6037,-1.4989,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;3.199,-3.3276,0;7.2246,1.9769,0;6.904,1.4194,0;6.1844,1.0039,0;5.5423,1.0018,0;5.5434,3.7744,0;6.1865,3.7737,0;4.824,3.3584,0;3.3549,2.0978,0;3.1847,3.0832,0;2.7771,2.5055,0;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;7.1623,3.1392,0;2.1707,-1.7489,0;

Duplicates CHEMBL5193085_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p0.sdf

Formula	C₂₀H₂₆FN₇
MW	383.47
InChIKey	DXXCCODWEPMLLB-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	0
XLogP3	0
XLogP	2.72
logP	3.798
PSA	81.76
MR	116.621
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.104
PM7_Total_Energy_ev	-4574.80202
PM7_Electronic_Energy_ev	-38823.02743
PM7_Dipole_Debye	6.18111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.212
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	399.85
PM7_COSMO_Volue_cubic_ang	466.98
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.212
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	2.812598664486236
OPENEYE_Name	~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-8-fluoro-2-[(1~{S},2~{R})-2-methylpiperazin-1-yl]quinazolin-4-amine
SMILES	c1cc2c(c(c1)F)nc(nc2Nc3cc([nH]n3)C(C)(C)C)N4CCNCC4C
Canonical_SMILES	C[C@@H]1CNCCN1c1nc(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)/f/h23,26H
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)/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:54cCCCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.7324,1.889,0;5.8621,1.3862,0;5.8646,3.3911,0;4.9943,2.8883,0;3.2698,2.5905,0;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;6.7293,2.889,0;4.9888,1.8834,0;2.6037,-1.4989,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;3.199,-3.3276,0;7.2246,1.9769,0;6.904,1.4194,0;6.1844,1.0039,0;5.5423,1.0018,0;5.5434,3.7744,0;6.1865,3.7737,0;4.824,3.3584,0;3.3549,2.0978,0;3.1847,3.0832,0;2.7771,2.5055,0;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;7.1623,3.1392,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5193085_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193085_p0.sdf