CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196147 (2538901)

Formula C₂₅H₂₁ClN₆O₂

MW 472.93

InChIKey JLAVWPOKHZKUCQ-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.81368

PSA 116.46

MR 132.641

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.25374

PM7_Total_Energy_ev -5327.17898

PM7_Electronic_Energy_ev -45370.58284

PM7_Dipole_Debye 3.65768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 472.94

PM7_COSMO_Volue_cubic_ang 545.49

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 3.3038809021366395

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

SMILES C(#N)C(=Cc1cccc(c1)Cl)C(=O)Nc2cccc(c2)c3c4c(nc[nH]c4=O)n(n3)C(C)(C)C

Canonical_SMILES N#C/C(=Cc1cccc(c1)Cl)/C(=O)Nc1cccc(c1)c1nn(c2c1c(=O)[nH]cn2)C(C)(C)C

InChI 1/C25H21ClN6O2/c1-25(2,3)32-22-20(24(34)29-14-28-22)21(31-32)16-7-5-9-19(12-16)30-23(33)17(13-27)10-15-6-4-8-18(26)11-15/h4-12,14H,1-3H3,(H,30,33)(H,28,29,34)/f/h29-30H

InChI_3D 1S/C25H21ClN6O2/c1-25(2,3)32-22-20(24(34)29-14-28-22)21(31-32)16-7-5-9-19(12-16)30-23(33)17(13-27)10-15-6-4-8-18(26)11-15/h4-12,14H,1-3H3,(H,30,33)(H,28,29,34)/b17-10+

AuxInfo 1/1/N:22,23,24,3,2,5,4,7,6,19,9,8,1,17,12,10,20,14,13,11,15,16,21,18,25,34,26,28,30,31,27,29,33,32/E:(1,2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;;;s4d8;;s5d9;d6s8;d7s9;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;/rC:6.3662,2.547,0;1.7717,2.4507,0;8.2676,5.6146,0;1.4668,1.4983,0;7.2906,5.401,0;2.7547,2.6611,0;8.9423,4.8695,0;3.1178,.9645,0;7.6563,3.7049,0;2.1348,.7541,0;.868,-.5079,0;6.9816,4.45,0;3.4327,1.9191,0;8.6401,3.9109,0;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;9.3114,3.1697,0;1.4361,2.8213,0;8.42,6.0908,0;.9779,1.3937,0;6.955,5.7716,0;2.9071,3.1373,0;9.4308,4.9763,0;3.4518,.5924,0;7.5018,3.2294,0;-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;

Duplicates CHEMBL5196147

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196147.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196147.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196147.sdf

Formula	C₂₅H₂₁ClN₆O₂
MW	472.93
InChIKey	JLAVWPOKHZKUCQ-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.81368
PSA	116.46
MR	132.641
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.25374
PM7_Total_Energy_ev	-5327.17898
PM7_Electronic_Energy_ev	-45370.58284
PM7_Dipole_Debye	3.65768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	472.94
PM7_COSMO_Volue_cubic_ang	545.49
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	3.3038809021366395
OPENEYE_Name	(~{E})-~{N}-[3-(1-~{tert}-butyl-4-oxo-5~{H}-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-chlorophenyl)-2-cyano-prop-2-enamide
SMILES	C(#N)C(=Cc1cccc(c1)Cl)C(=O)Nc2cccc(c2)c3c4c(nc[nH]c4=O)n(n3)C(C)(C)C
Canonical_SMILES	N#C/C(=Cc1cccc(c1)Cl)/C(=O)Nc1cccc(c1)c1nn(c2c1c(=O)[nH]cn2)C(C)(C)C
InChI	1/C25H21ClN6O2/c1-25(2,3)32-22-20(24(34)29-14-28-22)21(31-32)16-7-5-9-19(12-16)30-23(33)17(13-27)10-15-6-4-8-18(26)11-15/h4-12,14H,1-3H3,(H,30,33)(H,28,29,34)/f/h29-30H
InChI_3D	1S/C25H21ClN6O2/c1-25(2,3)32-22-20(24(34)29-14-28-22)21(31-32)16-7-5-9-19(12-16)30-23(33)17(13-27)10-15-6-4-8-18(26)11-15/h4-12,14H,1-3H3,(H,30,33)(H,28,29,34)/b17-10+
AuxInfo	1/1/N:22,23,24,3,2,5,4,7,6,19,9,8,1,17,12,10,20,14,13,11,15,16,21,18,25,34,26,28,30,31,27,29,33,32/E:(1,2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;;;s4d8;;s5d9;d6s8;d7s9;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;/rC:6.3662,2.547,0;1.7717,2.4507,0;8.2676,5.6146,0;1.4668,1.4983,0;7.2906,5.401,0;2.7547,2.6611,0;8.9423,4.8695,0;3.1178,.9645,0;7.6563,3.7049,0;2.1348,.7541,0;.868,-.5079,0;6.9816,4.45,0;3.4327,1.9191,0;8.6401,3.9109,0;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;9.3114,3.1697,0;1.4361,2.8213,0;8.42,6.0908,0;.9779,1.3937,0;6.955,5.7716,0;2.9071,3.1373,0;9.4308,4.9763,0;3.4518,.5924,0;7.5018,3.2294,0;-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;
Duplicates	CHEMBL5196147
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196147.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196147.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196147.sdf