CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197235 (2540094)

Formula C₂₂H₂₅ClFN₇O

MW 457.94

InChIKey KAHKVPYOYRTYDM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.6013

PSA 90.04

MR 124.751

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.31304

PM7_Total_Energy_ev -5368.68855

PM7_Electronic_Energy_ev -49833.02536

PM7_Dipole_Debye 6.62831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 407.02

PM7_COSMO_Volue_cubic_ang 542.43

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.761823238753486

OPENEYE_Name (2~{R})-2-(3-chloro-5-fluoro-anilino)-2-cyclopropyl-~{N}-methyl-~{N}-[(1~{S},3~{R})-1-(1~{H}-pyrazolo[5,4-d]pyrimidin-4-yl)-3-piperidyl]acetamide

SMILES c1c(cc(cc1F)Cl)NC(C(=O)N(C2CCCN(C2)c3c4cn[nH]c4ncn3)C)C5CC5

Canonical_SMILES Fc1cc(cc(c1)Cl)N[C@@H](C(=O)N([C@@H]1CCCN(C1)c1ncnc2c1cn[nH]2)C)C1CC1

InChI 1/C22H25ClFN7O/c1-30(22(32)19(13-4-5-13)28-16-8-14(23)7-15(24)9-16)17-3-2-6-31(11-17)21-18-10-27-29-20(18)25-12-26-21/h7-10,12-13,17,19,28H,2-6,11H2,1H3,(H,25,26,27,29)/f/h29H

InChI_3D 1S/C22H25ClFN7O/c1-30(22(32)19(13-4-5-13)28-16-8-14(23)7-15(24)9-16)17-3-2-6-31(11-17)21-18-10-27-29-20(18)25-12-26-21/h7-10,12-13,17,19,28H,2-6,11H2,1H3,(H,25,26,27,29)/t17-,19-/m1/s1

AuxInfo 1/1/N:21,13,16,14,15,17,3,2,1,4,18,5,19,9,8,7,20,6,22,10,11,12,32,31,24,25,23,28,26,29,27,30/E:(4,5)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;d1s2;s1d3;d2s3;d6;s6;;;;s14;s13;s13;;s14s15;s16s18;;s12s19;d4;d5s10;s5d11;s10s23;s11s17s18;s7s22;s12s20s21;d12;s8;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s26;s28;/rC:5.0001,2.9008,0;6.1161,4.2294,0;6.7087,2.5987,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;5.1714,3.8861,0;5.764,2.2554,0;6.8896,3.5875,0;.868,-1.515,0;;3.2333,3.7273,0;-.8675,3.2629,0;1.3036,6.1364,0;1.6443,7.0765,0;0,3.7604,0;-.8675,2.2577,0;.8675,2.2577,0;2.2902,6.3106,0;.8675,3.2629,0;2.9341,2.0213,0;2.8903,4.6667,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1.75,0;3.8297,5.0096,0;2.5912,2.9607,0;4.2182,3.5547,0;5.5884,1.2709,0;7.8294,3.9291,0;4.5302,2.73,0;6.2017,4.722,0;7.0906,2.276,0;1.9803,.2786,0;-1.3007,-1.7643,0;-1.0376,3.7331,0;-1.36,3.1766,0;.8111,6.2227,0;1.3039,5.6364,0;1.965,7.4602,0;1.2109,7.3258,0;.321,4.1437,0;-.321,4.1437,0;-1.3597,2.3455,0;-1.0404,1.7885,0;1.0404,1.7885,0;1.3597,2.3455,0;2.7228,6.5613,0;1.0376,3.7331,0;3.4038,2.1928,0;2.4645,1.8499,0;3.1056,1.5516,0;2.4206,4.4952,0;1.9803,-2.3018,0;3.916,5.5021,0;

Duplicates CHEMBL5197235

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197235.sdf

Formula	C₂₂H₂₅ClFN₇O
MW	457.94
InChIKey	KAHKVPYOYRTYDM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.6013
PSA	90.04
MR	124.751
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.31304
PM7_Total_Energy_ev	-5368.68855
PM7_Electronic_Energy_ev	-49833.02536
PM7_Dipole_Debye	6.62831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	407.02
PM7_COSMO_Volue_cubic_ang	542.43
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.761823238753486
OPENEYE_Name	(2~{R})-2-(3-chloro-5-fluoro-anilino)-2-cyclopropyl-~{N}-methyl-~{N}-[(1~{S},3~{R})-1-(1~{H}-pyrazolo[5,4-d]pyrimidin-4-yl)-3-piperidyl]acetamide
SMILES	c1c(cc(cc1F)Cl)NC(C(=O)N(C2CCCN(C2)c3c4cn[nH]c4ncn3)C)C5CC5
Canonical_SMILES	Fc1cc(cc(c1)Cl)N[C@@H](C(=O)N([C@@H]1CCCN(C1)c1ncnc2c1cn[nH]2)C)C1CC1
InChI	1/C22H25ClFN7O/c1-30(22(32)19(13-4-5-13)28-16-8-14(23)7-15(24)9-16)17-3-2-6-31(11-17)21-18-10-27-29-20(18)25-12-26-21/h7-10,12-13,17,19,28H,2-6,11H2,1H3,(H,25,26,27,29)/f/h29H
InChI_3D	1S/C22H25ClFN7O/c1-30(22(32)19(13-4-5-13)28-16-8-14(23)7-15(24)9-16)17-3-2-6-31(11-17)21-18-10-27-29-20(18)25-12-26-21/h7-10,12-13,17,19,28H,2-6,11H2,1H3,(H,25,26,27,29)/t17-,19-/m1/s1
AuxInfo	1/1/N:21,13,16,14,15,17,3,2,1,4,18,5,19,9,8,7,20,6,22,10,11,12,32,31,24,25,23,28,26,29,27,30/E:(4,5)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;d1s2;s1d3;d2s3;d6;s6;;;;s14;s13;s13;;s14s15;s16s18;;s12s19;d4;d5s10;s5d11;s10s23;s11s17s18;s7s22;s12s20s21;d12;s8;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s26;s28;/rC:5.0001,2.9008,0;6.1161,4.2294,0;6.7087,2.5987,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;5.1714,3.8861,0;5.764,2.2554,0;6.8896,3.5875,0;.868,-1.515,0;;3.2333,3.7273,0;-.8675,3.2629,0;1.3036,6.1364,0;1.6443,7.0765,0;0,3.7604,0;-.8675,2.2577,0;.8675,2.2577,0;2.2902,6.3106,0;.8675,3.2629,0;2.9341,2.0213,0;2.8903,4.6667,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1.75,0;3.8297,5.0096,0;2.5912,2.9607,0;4.2182,3.5547,0;5.5884,1.2709,0;7.8294,3.9291,0;4.5302,2.73,0;6.2017,4.722,0;7.0906,2.276,0;1.9803,.2786,0;-1.3007,-1.7643,0;-1.0376,3.7331,0;-1.36,3.1766,0;.8111,6.2227,0;1.3039,5.6364,0;1.965,7.4602,0;1.2109,7.3258,0;.321,4.1437,0;-.321,4.1437,0;-1.3597,2.3455,0;-1.0404,1.7885,0;1.0404,1.7885,0;1.3597,2.3455,0;2.7228,6.5613,0;1.0376,3.7331,0;3.4038,2.1928,0;2.4645,1.8499,0;3.1056,1.5516,0;2.4206,4.4952,0;1.9803,-2.3018,0;3.916,5.5021,0;
Duplicates	CHEMBL5197235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197235.sdf