CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199196 (2542148)

Formula C₂₂H₂₅ClFN₇O

MW 457.94

InChIKey MWENGIVYZOIJBC-CYSPOYASNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.896

PSA 98.83

MR 124.657

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.2566

PM7_Total_Energy_ev -5369.05479

PM7_Electronic_Energy_ev -46643.46942

PM7_Dipole_Debye 4.15027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 450.34

PM7_COSMO_Volue_cubic_ang 533.65

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.891803760848602

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

SMILES c1c(cc(cc1F)Cl)NC(C(=O)NC2CN(CCC2C)c3c4cn[nH]c4ncn3)C5CC5

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

InChI 1/C22H25ClFN7O/c1-12-4-5-31(21-17-9-27-30-20(17)25-11-26-21)10-18(12)29-22(32)19(13-2-3-13)28-16-7-14(23)6-15(24)8-16/h6-9,11-13,18-19,28H,2-5,10H2,1H3,(H,29,32)(H,25,26,27,30)/f/h29-30H

InChI_3D 1S/C22H25ClFN7O/c1-12-4-5-31(21-17-9-27-30-20(17)25-11-26-21)10-18(12)29-22(32)19(13-2-3-13)28-16-7-14(23)6-15(24)8-16/h6-9,11-13,18-19,28H,2-5,10H2,1H3,(H,29,32)(H,25,26,27,30)/t12-,18-,19+/m0/s1

AuxInfo 1/1/N:21,13,14,15,16,3,2,1,4,17,5,19,18,9,8,7,6,20,22,10,11,12,32,31,24,25,23,28,29,26,27,30/E:(2,3)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;d1s2;s1d3;d2s3;d6;s6;;;s13;;s15;;s13s14;s15;s17s19;s19;s12s18;d4;d5s10;s5d11;s10s23;s11s16s17;s7s22;s12s20;d12;s8;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s26;s28;s29;/rC:-4.9052,.925,0;-6.536,1.5176,0;-6.2339,-.1909,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-5.5461,1.6926,0;-5.244,-.0159,0;-6.8849,.5749,0;.868,-1.515,0;;-3.2333,2.9774,0;-5.5223,4.5301,0;-5.0218,5.3958,0;.8675,2.5129,0;.8675,1.5077,0;-.8675,1.5077,0;-4.5204,4.5284,0;0,3.0104,0;-.8675,2.5129,0;-1.1236,4.3521,0;-4.2182,2.8047,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-5.2032,2.632,0;-2.5912,2.2107,0;-2.8903,3.9167,0;-4.5998,-.7807,0;-7.8696,.4008,0;-4.4128,1.012,0;-6.8564,1.9014,0;-6.4033,-.6614,0;1.9803,.2786,0;-1.3007,-1.7643,0;-5.992,4.7015,0;-5.6098,4.0378,0;-4.6388,5.7172,0;-5.4047,5.7173,0;1.0376,2.9831,0;1.36,2.4266,0;1.3597,1.5955,0;1.0404,1.0385,0;-1.0404,1.0385,0;-1.3597,1.5955,0;-4.0506,4.6993,0;.321,3.3937,0;-1.0376,2.9831,0;-.7402,4.6731,0;-1.5069,4.031,0;-1.4446,4.7354,0;-4.1319,2.3122,0;1.9803,-2.3018,0;-5.5242,3.0153,0;-2.7627,1.741,0;

Duplicates CHEMBL5199196

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199196.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199196.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199196.sdf

Formula	C₂₂H₂₅ClFN₇O
MW	457.94
InChIKey	MWENGIVYZOIJBC-CYSPOYASNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.896
PSA	98.83
MR	124.657
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.2566
PM7_Total_Energy_ev	-5369.05479
PM7_Electronic_Energy_ev	-46643.46942
PM7_Dipole_Debye	4.15027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	450.34
PM7_COSMO_Volue_cubic_ang	533.65
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.891803760848602
OPENEYE_Name	(2~{R})-2-(3-chloro-5-fluoro-anilino)-2-cyclopropyl-~{N}-[(1~{S},3~{R},4~{S})-4-methyl-1-(1~{H}-pyrazolo[5,4-d]pyrimidin-4-yl)-3-piperidyl]acetamide
SMILES	c1c(cc(cc1F)Cl)NC(C(=O)NC2CN(CCC2C)c3c4cn[nH]c4ncn3)C5CC5
Canonical_SMILES	Fc1cc(cc(c1)Cl)N[C@@H](C(=O)N[C@H]1CN(CC[C@@H]1C)c1ncnc2c1cn[nH]2)C1CC1
InChI	1/C22H25ClFN7O/c1-12-4-5-31(21-17-9-27-30-20(17)25-11-26-21)10-18(12)29-22(32)19(13-2-3-13)28-16-7-14(23)6-15(24)8-16/h6-9,11-13,18-19,28H,2-5,10H2,1H3,(H,29,32)(H,25,26,27,30)/f/h29-30H
InChI_3D	1S/C22H25ClFN7O/c1-12-4-5-31(21-17-9-27-30-20(17)25-11-26-21)10-18(12)29-22(32)19(13-2-3-13)28-16-7-14(23)6-15(24)8-16/h6-9,11-13,18-19,28H,2-5,10H2,1H3,(H,29,32)(H,25,26,27,30)/t12-,18-,19+/m0/s1
AuxInfo	1/1/N:21,13,14,15,16,3,2,1,4,17,5,19,18,9,8,7,6,20,22,10,11,12,32,31,24,25,23,28,29,26,27,30/E:(2,3)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;d1s2;s1d3;d2s3;d6;s6;;;s13;;s15;;s13s14;s15;s17s19;s19;s12s18;d4;d5s10;s5d11;s10s23;s11s16s17;s7s22;s12s20;d12;s8;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s26;s28;s29;/rC:-4.9052,.925,0;-6.536,1.5176,0;-6.2339,-.1909,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-5.5461,1.6926,0;-5.244,-.0159,0;-6.8849,.5749,0;.868,-1.515,0;;-3.2333,2.9774,0;-5.5223,4.5301,0;-5.0218,5.3958,0;.8675,2.5129,0;.8675,1.5077,0;-.8675,1.5077,0;-4.5204,4.5284,0;0,3.0104,0;-.8675,2.5129,0;-1.1236,4.3521,0;-4.2182,2.8047,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-5.2032,2.632,0;-2.5912,2.2107,0;-2.8903,3.9167,0;-4.5998,-.7807,0;-7.8696,.4008,0;-4.4128,1.012,0;-6.8564,1.9014,0;-6.4033,-.6614,0;1.9803,.2786,0;-1.3007,-1.7643,0;-5.992,4.7015,0;-5.6098,4.0378,0;-4.6388,5.7172,0;-5.4047,5.7173,0;1.0376,2.9831,0;1.36,2.4266,0;1.3597,1.5955,0;1.0404,1.0385,0;-1.0404,1.0385,0;-1.3597,1.5955,0;-4.0506,4.6993,0;.321,3.3937,0;-1.0376,2.9831,0;-.7402,4.6731,0;-1.5069,4.031,0;-1.4446,4.7354,0;-4.1319,2.3122,0;1.9803,-2.3018,0;-5.5242,3.0153,0;-2.7627,1.741,0;
Duplicates	CHEMBL5199196
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199196.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199196.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199196.sdf