CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188619_s0_p7 (2530609)

Formula C₂₁H₂₃ClFN₇O

MW 443.91

InChIKey COXQUJPRGLQAKZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

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 2.7

logP 3.2932

PSA 90.04

MR 123.859

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.15762

PM7_Total_Energy_ev -5220.04583

PM7_Electronic_Energy_ev -43720.52021

PM7_Dipole_Debye 7.69618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 425.04

PM7_COSMO_Volue_cubic_ang 498.76

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.9176877828054297

OPENEYE_Name (3~{R})-3-(3-chloro-5-fluoro-anilino)-1-[(1~{R},3~{R})-1-(1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidyl]piperidin-2-one

SMILES c1c(cc(cc1F)Cl)NC2C(=O)N(CCC2)C3CCCN(C3)c4c5c(ncn4)[nH]nc5

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

InChI 1/C21H23ClFN7O/c22-13-7-14(23)9-15(8-13)27-18-4-2-6-30(21(18)31)16-3-1-5-29(11-16)20-17-10-26-28-19(17)24-12-25-20/h7-10,12,16,18,27H,1-6,11H2,(H,24,25,26,28)/f/h28H

InChI_3D 1S/C21H23ClFN7O/c22-13-7-14(23)9-15(8-13)27-18-4-2-6-30(21(18)31)16-3-1-5-29(11-16)20-17-10-26-28-19(17)24-12-25-20/h7-10,12,16,18,27H,1-6,11H2,(H,24,25,26,28)/t16-,18-/m1/s1

AuxInfo 1/1/N:14,13,16,15,17,18,3,2,1,12,19,4,8,7,6,21,5,20,10,9,11,31,30,23,22,24,28,27,25,26,29/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1d3;d2s3;d5;s5;;s5;;;s13;s14;s14;s13;;s11s15;s16s19;d4s9;s4d10;d12;s9s17s19;s11s18s21;s10s24;s6s20;d11;s7;s8;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s28;s12;s27;/rC:-4.5887,-1.2794,0;-6.3238,-1.277,0;-5.4585,-2.7808,0;-.868,-1.5137,0;.868,-.5079,0;-5.4525,-.7756,0;-4.5872,-2.2795,0;-6.3312,-2.2821,0;;.868,-1.515,0;-2.9415,1.2685,0;1.8258,-.1969,0;-4.2312,2.8039,0;.8675,2.5129,0;-4.5714,1.8635,0;0,3.0104,0;.8675,1.5077,0;-3.2411,2.9775,0;-.8675,1.5077,0;-3.9316,1.0949,0;-.8675,2.5129,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;0,1,0;-2.5912,2.2107,0;1.8258,-1.8263,0;-5.4496,.2244,0;-2.3017,.5,0;-3.7212,-2.7795,0;-7.1979,-2.7808,0;-4.1553,-1.0301,0;-6.7557,-1.0251,0;-5.4577,-3.2808,0;-1.3007,-1.7643,0;-4.2312,3.3039,0;-4.7237,2.8902,0;1.0376,2.9831,0;1.36,2.4266,0;-5.0044,2.1135,0;-4.8935,1.4811,0;-.321,3.3937,0;.321,3.3937,0;1.3597,1.5955,0;1.0404,1.0385,0;-2.8088,3.2288,0;-3.4126,3.4471,0;-1.0404,1.0385,0;-1.3597,1.5955,0;-3.7615,.6248,0;-1.0376,2.9831,0;-5.8819,.4756,0;1.9803,.2786,0;1.9803,-2.3018,0;

Duplicates CHEMBL5188619_s0_p7;CHEMBL5206309

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188619_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188619_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188619_s0_p7.sdf

Formula	C₂₁H₂₃ClFN₇O
MW	443.91
InChIKey	COXQUJPRGLQAKZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
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	2.7
logP	3.2932
PSA	90.04
MR	123.859
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.15762
PM7_Total_Energy_ev	-5220.04583
PM7_Electronic_Energy_ev	-43720.52021
PM7_Dipole_Debye	7.69618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	425.04
PM7_COSMO_Volue_cubic_ang	498.76
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.9176877828054297
OPENEYE_Name	(3~{R})-3-(3-chloro-5-fluoro-anilino)-1-[(1~{R},3~{R})-1-(1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl)-3-piperidyl]piperidin-2-one
SMILES	c1c(cc(cc1F)Cl)NC2C(=O)N(CCC2)C3CCCN(C3)c4c5c(ncn4)[nH]nc5
Canonical_SMILES	Fc1cc(cc(c1)Cl)N[C@@H]1CCCN(C1=O)[C@@H]1CCCN(C1)c1ncnc2c1cn[nH]2
InChI	1/C21H23ClFN7O/c22-13-7-14(23)9-15(8-13)27-18-4-2-6-30(21(18)31)16-3-1-5-29(11-16)20-17-10-26-28-19(17)24-12-25-20/h7-10,12,16,18,27H,1-6,11H2,(H,24,25,26,28)/f/h28H
InChI_3D	1S/C21H23ClFN7O/c22-13-7-14(23)9-15(8-13)27-18-4-2-6-30(21(18)31)16-3-1-5-29(11-16)20-17-10-26-28-19(17)24-12-25-20/h7-10,12,16,18,27H,1-6,11H2,(H,24,25,26,28)/t16-,18-/m1/s1
AuxInfo	1/1/N:14,13,16,15,17,18,3,2,1,12,19,4,8,7,6,21,5,20,10,9,11,31,30,23,22,24,28,27,25,26,29/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1d3;d2s3;d5;s5;;s5;;;s13;s14;s14;s13;;s11s15;s16s19;d4s9;s4d10;d12;s9s17s19;s11s18s21;s10s24;s6s20;d11;s7;s8;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s28;s12;s27;/rC:-4.5887,-1.2794,0;-6.3238,-1.277,0;-5.4585,-2.7808,0;-.868,-1.5137,0;.868,-.5079,0;-5.4525,-.7756,0;-4.5872,-2.2795,0;-6.3312,-2.2821,0;;.868,-1.515,0;-2.9415,1.2685,0;1.8258,-.1969,0;-4.2312,2.8039,0;.8675,2.5129,0;-4.5714,1.8635,0;0,3.0104,0;.8675,1.5077,0;-3.2411,2.9775,0;-.8675,1.5077,0;-3.9316,1.0949,0;-.8675,2.5129,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;0,1,0;-2.5912,2.2107,0;1.8258,-1.8263,0;-5.4496,.2244,0;-2.3017,.5,0;-3.7212,-2.7795,0;-7.1979,-2.7808,0;-4.1553,-1.0301,0;-6.7557,-1.0251,0;-5.4577,-3.2808,0;-1.3007,-1.7643,0;-4.2312,3.3039,0;-4.7237,2.8902,0;1.0376,2.9831,0;1.36,2.4266,0;-5.0044,2.1135,0;-4.8935,1.4811,0;-.321,3.3937,0;.321,3.3937,0;1.3597,1.5955,0;1.0404,1.0385,0;-2.8088,3.2288,0;-3.4126,3.4471,0;-1.0404,1.0385,0;-1.3597,1.5955,0;-3.7615,.6248,0;-1.0376,2.9831,0;-5.8819,.4756,0;1.9803,.2786,0;1.9803,-2.3018,0;
Duplicates	CHEMBL5188619_s0_p7;CHEMBL5206309
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188619_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188619_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188619_s0_p7.sdf