CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196242 (2539008)

Formula C₂₅H₂₂N₆O₃

MW 454.49

InChIKey JACHAMGMXPUFMW-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.86588

PSA 136.69

MR 129.654

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.19344

PM7_Total_Energy_ev -5369.04428

PM7_Electronic_Energy_ev -46020.11631

PM7_Dipole_Debye 4.17261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 461.87

PM7_COSMO_Volue_cubic_ang 534.44

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 2.951227073107724

OPENEYE_Name (~{E})-~{N}-[3-(1-~{tert}-butyl-4-oxo-5~{H}-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-cyano-3-(2-hydroxyphenyl)prop-2-enamide

SMILES C(#N)C(=Cc1ccccc1O)C(=O)Nc2cccc(c2)c3c4c(nc[nH]c4=O)n(n3)C(C)(C)C

Canonical_SMILES N#C/C(=Cc1ccccc1O)/C(=O)Nc1cccc(c1)c1nn(c2c1c(=O)[nH]cn2)C(C)(C)C

InChI 1/C25H22N6O3/c1-25(2,3)31-22-20(24(34)28-14-27-22)21(30-31)16-8-6-9-18(12-16)29-23(33)17(13-26)11-15-7-4-5-10-19(15)32/h4-12,14,32H,1-3H3,(H,29,33)(H,27,28,34)/f/h28-29H

InChI_3D 1S/C25H22N6O3/c1-25(2,3)31-22-20(24(34)28-14-27-22)21(30-31)16-8-6-9-18(12-16)29-23(33)17(13-26)11-15-7-4-5-10-19(15)32/h4-12,14,32H,1-3H3,(H,29,33)(H,27,28,34)/b17-11+

AuxInfo 1/1/N:22,23,24,2,3,4,6,5,7,8,19,9,1,17,12,10,20,13,14,11,15,16,21,18,25,26,28,30,31,27,29,34,33,32/E:(1,2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;s3;;s5d9;;d6;d7s9;d8s12;s10s11;d11;;s11;s12;s1w19;s20;;;;s22s23s24;t1;d15;s16d17;s16s25s27;s17s18;s13s21;d18;d21;s14;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;s34;/rC:6.3662,2.547,0;8.6309,3.9112,0;8.9442,4.8609,0;1.7717,2.4507,0;1.4668,1.4983,0;7.653,3.7019,0;2.7547,2.6611,0;8.2727,5.6089,0;3.1178,.9645,0;2.1348,.7541,0;.868,-.5079,0;6.9816,4.45,0;3.4327,1.9191,0;7.288,5.4073,0;1.8258,-.1969,0;.868,-1.515,0;-.868,-1.5137,0;;6.0037,4.2407,0;5.6961,3.2892,0;4.7182,3.0799,0;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;7.0364,1.8048,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;4.4105,2.1284,0;0,1,0;4.048,3.8221,0;6.62,6.1514,0;8.9649,3.5391,0;9.4336,4.9634,0;1.4361,2.8213,0;.9779,1.3937,0;7.4985,3.2264,0;2.9071,3.1373,0;8.4293,6.0838,0;3.4518,.5924,0;-1.3007,-1.7643,0;5.6686,4.6118,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;-1.3017,-.2592,0;4.7456,1.7573,0;6.7752,6.6267,0;

Duplicates CHEMBL5196242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196242.sdf

Formula	C₂₅H₂₂N₆O₃
MW	454.49
InChIKey	JACHAMGMXPUFMW-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.86588
PSA	136.69
MR	129.654
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.19344
PM7_Total_Energy_ev	-5369.04428
PM7_Electronic_Energy_ev	-46020.11631
PM7_Dipole_Debye	4.17261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	461.87
PM7_COSMO_Volue_cubic_ang	534.44
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	2.951227073107724
OPENEYE_Name	(~{E})-~{N}-[3-(1-~{tert}-butyl-4-oxo-5~{H}-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-cyano-3-(2-hydroxyphenyl)prop-2-enamide
SMILES	C(#N)C(=Cc1ccccc1O)C(=O)Nc2cccc(c2)c3c4c(nc[nH]c4=O)n(n3)C(C)(C)C
Canonical_SMILES	N#C/C(=Cc1ccccc1O)/C(=O)Nc1cccc(c1)c1nn(c2c1c(=O)[nH]cn2)C(C)(C)C
InChI	1/C25H22N6O3/c1-25(2,3)31-22-20(24(34)28-14-27-22)21(30-31)16-8-6-9-18(12-16)29-23(33)17(13-26)11-15-7-4-5-10-19(15)32/h4-12,14,32H,1-3H3,(H,29,33)(H,27,28,34)/f/h28-29H
InChI_3D	1S/C25H22N6O3/c1-25(2,3)31-22-20(24(34)28-14-27-22)21(30-31)16-8-6-9-18(12-16)29-23(33)17(13-26)11-15-7-4-5-10-19(15)32/h4-12,14,32H,1-3H3,(H,29,33)(H,27,28,34)/b17-11+
AuxInfo	1/1/N:22,23,24,2,3,4,6,5,7,8,19,9,1,17,12,10,20,13,14,11,15,16,21,18,25,26,28,30,31,27,29,34,33,32/E:(1,2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s4;s3;;s5d9;;d6;d7s9;d8s12;s10s11;d11;;s11;s12;s1w19;s20;;;;s22s23s24;t1;d15;s16d17;s16s25s27;s17s18;s13s21;d18;d21;s14;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;s34;/rC:6.3662,2.547,0;8.6309,3.9112,0;8.9442,4.8609,0;1.7717,2.4507,0;1.4668,1.4983,0;7.653,3.7019,0;2.7547,2.6611,0;8.2727,5.6089,0;3.1178,.9645,0;2.1348,.7541,0;.868,-.5079,0;6.9816,4.45,0;3.4327,1.9191,0;7.288,5.4073,0;1.8258,-.1969,0;.868,-1.515,0;-.868,-1.5137,0;;6.0037,4.2407,0;5.6961,3.2892,0;4.7182,3.0799,0;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;7.0364,1.8048,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;4.4105,2.1284,0;0,1,0;4.048,3.8221,0;6.62,6.1514,0;8.9649,3.5391,0;9.4336,4.9634,0;1.4361,2.8213,0;.9779,1.3937,0;7.4985,3.2264,0;2.9071,3.1373,0;8.4293,6.0838,0;3.4518,.5924,0;-1.3007,-1.7643,0;5.6686,4.6118,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;-1.3017,-.2592,0;4.7456,1.7573,0;6.7752,6.6267,0;
Duplicates	CHEMBL5196242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196242.sdf