CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196736 (2539559)

Formula C₂₁H₂₃ClFN₇O

MW 443.91

InChIKey IVUHUFVVODTZOQ-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

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 2.83

logP 3.65

PSA 98.83

MR 119.85

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.61722

PM7_Total_Energy_ev -5219.07751

PM7_Electronic_Energy_ev -43747.87162

PM7_Dipole_Debye 4.03575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 436.13

PM7_COSMO_Volue_cubic_ang 506.2

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.8821229957805907

OPENEYE_Name (2~{R})-2-(3-chloro-5-fluoro-anilino)-2-cyclopropyl-~{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)NC2CCCN(C2)c3c4cn[nH]c4ncn3)C5CC5

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

InChI 1/C21H23ClFN7O/c22-13-6-14(23)8-16(7-13)27-18(12-3-4-12)21(31)28-15-2-1-5-30(10-15)20-17-9-26-29-19(17)24-11-25-20/h6-9,11-12,15,18,27H,1-5,10H2,(H,28,31)(H,24,25,26,29)/f/h28-29H

InChI_3D 1S/C21H23ClFN7O/c22-13-6-14(23)8-16(7-13)27-18(12-3-4-12)21(31)28-15-2-1-5-30(10-15)20-17-9-26-29-19(17)24-11-25-20/h6-9,11-12,15,18,27H,1-5,10H2,(H,28,31)(H,24,25,26,29)/t15-,18-/m1/s1

AuxInfo 1/1/N:13,16,14,15,17,3,2,1,4,18,5,19,9,8,20,7,6,21,10,11,12,31,30,23,24,22,27,28,25,26,29/E:(3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;d1s2;s1d3;d2s3;d6;s6;;;;s14;s13;s13;;s14s15;s16s18;s12s19;d4;d5s10;s5d11;s10s22;s11s17s18;s7s21;s12s20;d12;s8;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;s27;s28;/rC:-5.7521,1.5192,0;-4.64,.1873,0;-6.3494,-.1099,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-4.8122,1.1776,0;-6.5216,.8805,0;-5.4078,-.4615,0;.868,-1.515,0;;-3.2333,2.9774,0;.8675,2.5129,0;-5.5223,4.5301,0;-5.0218,5.3958,0;0,3.0104,0;.8675,1.5077,0;-.8675,1.5077,0;-4.5204,4.5284,0;-.8675,2.5129,0;-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;-4.0455,1.8197,0;-2.5912,2.2107,0;-2.8903,3.9167,0;-7.4599,1.2261,0;-5.2365,-1.4467,0;-5.8377,2.0118,0;-4.1701,.0165,0;-6.7342,-.4292,0;1.9803,.2786,0;-1.3007,-1.7643,0;1.0376,2.9831,0;1.36,2.4266,0;-5.992,4.7015,0;-5.6098,4.0378,0;-4.6388,5.7172,0;-5.4047,5.7173,0;-.321,3.3937,0;.321,3.3937,0;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;-1.0376,2.9831,0;-4.7107,2.7183,0;1.9803,-2.3018,0;-3.5759,1.6482,0;-2.7627,1.741,0;

Duplicates CHEMBL5196736

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196736.sdf

Formula	C₂₁H₂₃ClFN₇O
MW	443.91
InChIKey	IVUHUFVVODTZOQ-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
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	2.83
logP	3.65
PSA	98.83
MR	119.85
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.61722
PM7_Total_Energy_ev	-5219.07751
PM7_Electronic_Energy_ev	-43747.87162
PM7_Dipole_Debye	4.03575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	436.13
PM7_COSMO_Volue_cubic_ang	506.2
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.8821229957805907
OPENEYE_Name	(2~{R})-2-(3-chloro-5-fluoro-anilino)-2-cyclopropyl-~{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)NC2CCCN(C2)c3c4cn[nH]c4ncn3)C5CC5
Canonical_SMILES	Fc1cc(cc(c1)Cl)N[C@@H](C(=O)N[C@@H]1CCCN(C1)c1ncnc2c1cn[nH]2)C1CC1
InChI	1/C21H23ClFN7O/c22-13-6-14(23)8-16(7-13)27-18(12-3-4-12)21(31)28-15-2-1-5-30(10-15)20-17-9-26-29-19(17)24-11-25-20/h6-9,11-12,15,18,27H,1-5,10H2,(H,28,31)(H,24,25,26,29)/f/h28-29H
InChI_3D	1S/C21H23ClFN7O/c22-13-6-14(23)8-16(7-13)27-18(12-3-4-12)21(31)28-15-2-1-5-30(10-15)20-17-9-26-29-19(17)24-11-25-20/h6-9,11-12,15,18,27H,1-5,10H2,(H,28,31)(H,24,25,26,29)/t15-,18-/m1/s1
AuxInfo	1/1/N:13,16,14,15,17,3,2,1,4,18,5,19,9,8,20,7,6,21,10,11,12,31,30,23,24,22,27,28,25,26,29/E:(3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;d1s2;s1d3;d2s3;d6;s6;;;;s14;s13;s13;;s14s15;s16s18;s12s19;d4;d5s10;s5d11;s10s22;s11s17s18;s7s21;s12s20;d12;s8;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s25;s27;s28;/rC:-5.7521,1.5192,0;-4.64,.1873,0;-6.3494,-.1099,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-4.8122,1.1776,0;-6.5216,.8805,0;-5.4078,-.4615,0;.868,-1.515,0;;-3.2333,2.9774,0;.8675,2.5129,0;-5.5223,4.5301,0;-5.0218,5.3958,0;0,3.0104,0;.8675,1.5077,0;-.8675,1.5077,0;-4.5204,4.5284,0;-.8675,2.5129,0;-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;-4.0455,1.8197,0;-2.5912,2.2107,0;-2.8903,3.9167,0;-7.4599,1.2261,0;-5.2365,-1.4467,0;-5.8377,2.0118,0;-4.1701,.0165,0;-6.7342,-.4292,0;1.9803,.2786,0;-1.3007,-1.7643,0;1.0376,2.9831,0;1.36,2.4266,0;-5.992,4.7015,0;-5.6098,4.0378,0;-4.6388,5.7172,0;-5.4047,5.7173,0;-.321,3.3937,0;.321,3.3937,0;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;-1.0376,2.9831,0;-4.7107,2.7183,0;1.9803,-2.3018,0;-3.5759,1.6482,0;-2.7627,1.741,0;
Duplicates	CHEMBL5196736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196736.sdf