CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199369 (2542333)

Formula C₂₂H₂₂BrN₇O

MW 480.37

InChIKey GFHSMQOOGNEJQV-LVDDXYSHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.3068

PSA 97.62

MR 123.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.32698

PM7_Total_Energy_ev -4818.66092

PM7_Electronic_Energy_ev -43279.98121

PM7_Dipole_Debye 9.56593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 420.93

PM7_COSMO_Volue_cubic_ang 507.6

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 3.0598700290659266

OPENEYE_Name (1~{R},3~{R})-3-[[3-bromo-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N},1-dimethyl-cyclopentanecarboxamide

SMILES c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CCC(C5)(C(=O)NC)C)c(n3)Br

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

InChI 1/C22H22BrN7O/c1-22(20(31)24-2)8-7-14(11-22)27-21-26-12-16-18(23)29-30(19(16)28-21)15-5-6-17-13(10-15)4-3-9-25-17/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,24,31)(H,26,27,28)/f/h24,27H

InChI_3D 1S/C22H22BrN7O/c1-22(20(31)24-2)8-7-14(11-22)27-21-26-12-16-18(23)29-30(19(16)28-21)15-5-6-17-13(10-15)4-3-9-25-17/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,24,31)(H,26,27,28)/t14-,22-/m1/s1

AuxInfo 1/1/N:21,22,1,2,4,3,16,17,6,5,18,7,8,19,11,9,10,13,12,15,14,20,31,29,23,24,28,25,26,27,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;d7;s3d8;s4d5;s9;s9;;;;s16;;s16s18;s15s17s18;s20;;d6s10;s7d14;d12s14;d13;s11s12s26;s14s19;s15s22;d15;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;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;4.4646,-5.479,0;2.6895,-3.1643,0;3.3624,-3.9058,0;1.8836,-4.5717,0;1.7751,-3.5732,0;2.8635,-4.7725,0;2.3316,-6.4397,0;6.1865,-5.2923,0;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;5.2716,-4.8886,0;4.5724,-6.4732,0;-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;2.4384,-2.7319,0;3.093,-2.8691,0;3.6959,-3.5332,0;3.7676,-4.1988,0;1.8344,-5.0693,0;1.3836,-4.5741,0;1.6195,-3.098,0;1.8553,-6.2877,0;2.808,-6.5917,0;2.1796,-6.916,0;6.3884,-4.8348,0;5.9847,-5.7497,0;6.644,-5.4941,0;-.0887,-4.418,0;5.2177,-4.3915,0;

Duplicates CHEMBL5199369

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199369.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199369.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199369.sdf

Formula	C₂₂H₂₂BrN₇O
MW	480.37
InChIKey	GFHSMQOOGNEJQV-LVDDXYSHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.3068
PSA	97.62
MR	123.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.32698
PM7_Total_Energy_ev	-4818.66092
PM7_Electronic_Energy_ev	-43279.98121
PM7_Dipole_Debye	9.56593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	420.93
PM7_COSMO_Volue_cubic_ang	507.6
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	3.0598700290659266
OPENEYE_Name	(1~{R},3~{R})-3-[[3-bromo-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-~{N},1-dimethyl-cyclopentanecarboxamide
SMILES	c1cc2cc(ccc2nc1)n3c4c(cnc(n4)NC5CCC(C5)(C(=O)NC)C)c(n3)Br
Canonical_SMILES	CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(n1)n(nc2Br)c1ccc2c(c1)cccn2
InChI	1/C22H22BrN7O/c1-22(20(31)24-2)8-7-14(11-22)27-21-26-12-16-18(23)29-30(19(16)28-21)15-5-6-17-13(10-15)4-3-9-25-17/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,24,31)(H,26,27,28)/f/h24,27H
InChI_3D	1S/C22H22BrN7O/c1-22(20(31)24-2)8-7-14(11-22)27-21-26-12-16-18(23)29-30(19(16)28-21)15-5-6-17-13(10-15)4-3-9-25-17/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,24,31)(H,26,27,28)/t14-,22-/m1/s1
AuxInfo	1/1/N:21,22,1,2,4,3,16,17,6,5,18,7,8,19,11,9,10,13,12,15,14,20,31,29,23,24,28,25,26,27,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;d7;s3d8;s4d5;s9;s9;;;;s16;;s16s18;s15s17s18;s20;;d6s10;s7d14;d12s14;d13;s11s12s26;s14s19;s15s22;d15;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;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;4.4646,-5.479,0;2.6895,-3.1643,0;3.3624,-3.9058,0;1.8836,-4.5717,0;1.7751,-3.5732,0;2.8635,-4.7725,0;2.3316,-6.4397,0;6.1865,-5.2923,0;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;5.2716,-4.8886,0;4.5724,-6.4732,0;-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;2.4384,-2.7319,0;3.093,-2.8691,0;3.6959,-3.5332,0;3.7676,-4.1988,0;1.8344,-5.0693,0;1.3836,-4.5741,0;1.6195,-3.098,0;1.8553,-6.2877,0;2.808,-6.5917,0;2.1796,-6.916,0;6.3884,-4.8348,0;5.9847,-5.7497,0;6.644,-5.4941,0;-.0887,-4.418,0;5.2177,-4.3915,0;
Duplicates	CHEMBL5199369
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199369.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199369.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199369.sdf