CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190915 (2533177)

Formula C₂₁H₂₂ClF₂N₇O

MW 461.9

InChIKey AMOUAJPAHZYKMS-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 0

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 3.4323

PSA 90.04

MR 123.817

ABS 0

PM7_Heat_of_Formation_kcal_per_mol -25.17156

PM7_Total_Energy_ev -5671.94597

PM7_Electronic_Energy_ev -46300.52633

PM7_Dipole_Debye 7.17402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 433.38

PM7_COSMO_Volue_cubic_ang 505.43

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 3.037690010008758

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

SMILES c1c(cc(c(c1F)F)Cl)NC2C(=O)N(CCC2)C3CCCN(C3)c4c5cn[nH]c5ncn4

Canonical_SMILES O=C1[C@@H](CCCN1[C@@H]1CCCN(C1)c1ncnc2c1cn[nH]2)Nc1cc(F)c(c(c1)Cl)F

InChI 1/C21H22ClF2N7O/c22-15-7-12(8-16(23)18(15)24)28-17-4-2-6-31(21(17)32)13-3-1-5-30(10-13)20-14-9-27-29-19(14)25-11-26-20/h7-9,11,13,17,28H,1-6,10H2,(H,25,26,27,29)/f/h29H

InChI_3D 1S/C21H22ClF2N7O/c22-15-7-12(8-16(23)18(15)24)28-17-4-2-6-31(21(17)32)13-3-1-5-30(10-13)20-14-9-27-29-19(14)25-11-26-20/h7-9,11,13,17,28H,1-6,10H2,(H,25,26,27,29)/t13-,17-/m1/s1

AuxInfo 1/1/N:14,13,16,15,17,18,2,1,3,19,4,6,21,5,9,7,20,8,10,11,12,32,30,31,23,24,22,28,25,26,27,29/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;d1s2;s1;d7;d2s8;d5;s5;;;;s13;s14;s14;s13;;s12s15;s16s19;d3;d4s10;s4d11;s10s22;s11s17s19;s12s18s21;s6s20;d12;s7;s8;s9;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s28;/rC:-4.5887,-1.2794,0;-6.3238,-1.277,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-5.4525,-.7756,0;-4.5872,-2.2795,0;-5.4585,-2.7808,0;-6.3312,-2.2821,0;.868,-1.515,0;;-2.9415,1.2685,0;-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;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-2.5912,2.2107,0;-5.4496,.2244,0;-2.3017,.5,0;-3.7212,-2.7795,0;-5.457,-3.7808,0;-7.1979,-2.7808,0;-4.1553,-1.0301,0;-6.7557,-1.0251,0;1.9803,.2786,0;-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;1.9803,-2.3018,0;-5.8819,.4756,0;

Duplicates CHEMBL5190915

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190915.sdf

Formula	C₂₁H₂₂ClF₂N₇O
MW	461.9
InChIKey	AMOUAJPAHZYKMS-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	0
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	3.4323
PSA	90.04
MR	123.817
ABS	0
PM7_Heat_of_Formation_kcal_per_mol	-25.17156
PM7_Total_Energy_ev	-5671.94597
PM7_Electronic_Energy_ev	-46300.52633
PM7_Dipole_Debye	7.17402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	433.38
PM7_COSMO_Volue_cubic_ang	505.43
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	3.037690010008758
OPENEYE_Name	(3~{R})-3-(3-chloro-4,5-difluoro-anilino)-1-[(1~{S},3~{R})-1-(1~{H}-pyrazolo[5,4-d]pyrimidin-4-yl)-3-piperidyl]piperidin-2-one
SMILES	c1c(cc(c(c1F)F)Cl)NC2C(=O)N(CCC2)C3CCCN(C3)c4c5cn[nH]c5ncn4
Canonical_SMILES	O=C1[C@@H](CCCN1[C@@H]1CCCN(C1)c1ncnc2c1cn[nH]2)Nc1cc(F)c(c(c1)Cl)F
InChI	1/C21H22ClF2N7O/c22-15-7-12(8-16(23)18(15)24)28-17-4-2-6-31(21(17)32)13-3-1-5-30(10-13)20-14-9-27-29-19(14)25-11-26-20/h7-9,11,13,17,28H,1-6,10H2,(H,25,26,27,29)/f/h29H
InChI_3D	1S/C21H22ClF2N7O/c22-15-7-12(8-16(23)18(15)24)28-17-4-2-6-31(21(17)32)13-3-1-5-30(10-13)20-14-9-27-29-19(14)25-11-26-20/h7-9,11,13,17,28H,1-6,10H2,(H,25,26,27,29)/t13-,17-/m1/s1
AuxInfo	1/1/N:14,13,16,15,17,18,2,1,3,19,4,6,21,5,9,7,20,8,10,11,12,32,30,31,23,24,22,28,25,26,27,29/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;d1s2;s1;d7;d2s8;d5;s5;;;;s13;s14;s14;s13;;s12s15;s16s19;d3;d4s10;s4d11;s10s22;s11s17s19;s12s18s21;s6s20;d12;s7;s8;s9;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s28;/rC:-4.5887,-1.2794,0;-6.3238,-1.277,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-5.4525,-.7756,0;-4.5872,-2.2795,0;-5.4585,-2.7808,0;-6.3312,-2.2821,0;.868,-1.515,0;;-2.9415,1.2685,0;-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;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-2.5912,2.2107,0;-5.4496,.2244,0;-2.3017,.5,0;-3.7212,-2.7795,0;-5.457,-3.7808,0;-7.1979,-2.7808,0;-4.1553,-1.0301,0;-6.7557,-1.0251,0;1.9803,.2786,0;-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;1.9803,-2.3018,0;-5.8819,.4756,0;
Duplicates	CHEMBL5190915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190915.sdf