CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197413 (2540279)

Formula C₂₂H₂₂BrN₇O₂

MW 496.37

InChIKey XPVZNOMOFDYFHZ-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.5432

PSA 106.85

MR 124.588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.16442

PM7_Total_Energy_ev -5112.48046

PM7_Electronic_Energy_ev -45920.59662

PM7_Dipole_Debye 4.97492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 423.22

PM7_COSMO_Volue_cubic_ang 537.7

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 3.3931163781624503

OPENEYE_Name 3-[[3-bromo-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N}-(2-methoxyethyl)cyclobutanecarboxamide

SMILES c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CC(C5)C(=O)NCCOC)c(n3)Br

Canonical_SMILES COCCNC(=O)[C@@H]1C[C@H](C1)Nc1ncc2c(n1)n(nc2Br)c1ccc2c(c1)cccn2

InChI 1/C22H22BrN7O2/c1-32-8-7-25-21(31)14-9-15(10-14)27-22-26-12-17-19(23)29-30(20(17)28-22)16-4-5-18-13(11-16)3-2-6-24-18/h2-6,11-12,14-15H,7-10H2,1H3,(H,25,31)(H,26,27,28)/f/h25,27H

InChI_3D 1S/C22H22BrN7O2/c1-32-8-7-25-21(31)14-9-15(10-14)27-22-26-12-17-19(23)29-30(20(17)28-22)16-4-5-18-13(11-16)3-2-6-24-18/h2-6,11-12,14-15H,7-10H2,1H3,(H,25,31)(H,26,27,28)/t14-,15-

AuxInfo 1/1/N:20,1,2,4,3,6,21,22,16,17,5,7,8,18,19,11,9,10,13,12,15,14,32,23,29,24,28,25,26,27,30,31/E:(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;d7;s3d8;s4d5;s9;s9;;;;;s15s16s17;s16s17;;;s21;d6s10;s7d14;d12s14;d13;s11s12s26;s14s19;s15s21;d15;s20s22;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s28;s29;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;-2.2688,-2.669,0;1.7371,0,0;-1.9539,-1.7139,0;1.7414,1.0089,0;;-.9691,-1.503,0;-2.4586,-.8425,0;-.6069,-3.2008,0;3.1742,-5.3175,0;1.9859,-4.5507,0;2.7526,-3.3624,0;2.9634,-4.3399,0;1.7751,-3.5732,0;4.9692,-9.5339,0;4.3369,-6.6012,0;4.5476,-7.5788,0;2.6125,1.5125,0;-1.5904,-3.4114,0;-.3018,-2.2478,0;-1.786,-.093,0;-.8653,-.5013,0;.0644,-3.942,0;4.1261,-5.6237,0;2.433,-5.9888,0;4.7584,-8.5563,0;-3.4532,-.7394,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7577,-2.7737,0;2.0912,-5.0395,0;1.4971,-4.6561,0;2.6472,-2.8736,0;3.2414,-3.257,0;3.4522,-4.2346,0;1.6697,-3.0844,0;5.4579,-9.4285,0;4.4804,-9.6392,0;5.0745,-10.0226,0;3.8481,-6.7066,0;4.8256,-6.4959,0;5.0364,-7.4734,0;4.0589,-7.6842,0;-.0887,-4.418,0;4.4967,-5.2881,0;

Duplicates CHEMBL5197413

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197413.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197413.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197413.sdf

Formula	C₂₂H₂₂BrN₇O₂
MW	496.37
InChIKey	XPVZNOMOFDYFHZ-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.5432
PSA	106.85
MR	124.588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.16442
PM7_Total_Energy_ev	-5112.48046
PM7_Electronic_Energy_ev	-45920.59662
PM7_Dipole_Debye	4.97492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	423.22
PM7_COSMO_Volue_cubic_ang	537.7
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	3.3931163781624503
OPENEYE_Name	3-[[3-bromo-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N}-(2-methoxyethyl)cyclobutanecarboxamide
SMILES	c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CC(C5)C(=O)NCCOC)c(n3)Br
Canonical_SMILES	COCCNC(=O)[C@@H]1C[C@H](C1)Nc1ncc2c(n1)n(nc2Br)c1ccc2c(c1)cccn2
InChI	1/C22H22BrN7O2/c1-32-8-7-25-21(31)14-9-15(10-14)27-22-26-12-17-19(23)29-30(20(17)28-22)16-4-5-18-13(11-16)3-2-6-24-18/h2-6,11-12,14-15H,7-10H2,1H3,(H,25,31)(H,26,27,28)/f/h25,27H
InChI_3D	1S/C22H22BrN7O2/c1-32-8-7-25-21(31)14-9-15(10-14)27-22-26-12-17-19(23)29-30(20(17)28-22)16-4-5-18-13(11-16)3-2-6-24-18/h2-6,11-12,14-15H,7-10H2,1H3,(H,25,31)(H,26,27,28)/t14-,15-
AuxInfo	1/1/N:20,1,2,4,3,6,21,22,16,17,5,7,8,18,19,11,9,10,13,12,15,14,32,23,29,24,28,25,26,27,30,31/E:(9,10)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;d7;s3d8;s4d5;s9;s9;;;;;s15s16s17;s16s17;;;s21;d6s10;s7d14;d12s14;d13;s11s12s26;s14s19;s15s21;d15;s20s22;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s28;s29;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;-2.2688,-2.669,0;1.7371,0,0;-1.9539,-1.7139,0;1.7414,1.0089,0;;-.9691,-1.503,0;-2.4586,-.8425,0;-.6069,-3.2008,0;3.1742,-5.3175,0;1.9859,-4.5507,0;2.7526,-3.3624,0;2.9634,-4.3399,0;1.7751,-3.5732,0;4.9692,-9.5339,0;4.3369,-6.6012,0;4.5476,-7.5788,0;2.6125,1.5125,0;-1.5904,-3.4114,0;-.3018,-2.2478,0;-1.786,-.093,0;-.8653,-.5013,0;.0644,-3.942,0;4.1261,-5.6237,0;2.433,-5.9888,0;4.7584,-8.5563,0;-3.4532,-.7394,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7577,-2.7737,0;2.0912,-5.0395,0;1.4971,-4.6561,0;2.6472,-2.8736,0;3.2414,-3.257,0;3.4522,-4.2346,0;1.6697,-3.0844,0;5.4579,-9.4285,0;4.4804,-9.6392,0;5.0745,-10.0226,0;3.8481,-6.7066,0;4.8256,-6.4959,0;5.0364,-7.4734,0;4.0589,-7.6842,0;-.0887,-4.418,0;4.4967,-5.2881,0;
Duplicates	CHEMBL5197413
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197413.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197413.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197413.sdf