CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186068_p0 (2527894)

Formula C₂₂H₂₉FN₆O₂

MW 428.51

InChIKey CLIORPUQKOJRDE-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.7836

PSA 84.31

MR 119.518

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.55098

PM7_Total_Energy_ev -5266.11143

PM7_Electronic_Energy_ev -45094.15093

PM7_Dipole_Debye 2.58817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 451.88

PM7_COSMO_Volue_cubic_ang 525.31

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 3.046286326806212

OPENEYE_Name ~{N}-[3-(dimethylamino)propyl]-4-(4-fluoro-2-isopropoxy-anilino)-5-methyl-pyrrolo[3,2-d]pyrimidine-6-carboxamide

SMILES c1cc(cc(c1Nc2c3c(cc(n3C)C(=O)NCCCN(C)C)ncn2)OC(C)C)F

Canonical_SMILES CN(CCCNC(=O)c1cc2c(n1C)c(ncn2)Nc1ccc(cc1OC(C)C)F)C

InChI 1/C22H29FN6O2/c1-14(2)31-19-11-15(23)7-8-16(19)27-21-20-17(25-13-26-21)12-18(29(20)5)22(30)24-9-6-10-28(3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,24,30)(H,25,26,27)/f/h24,27H

InChI_3D 1S/C22H29FN6O2/c1-14(2)31-19-11-15(23)7-8-16(19)27-21-20-17(25-13-26-21)12-18(29(20)5)22(30)24-9-6-10-28(3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,24,30)(H,25,26,27)

AuxInfo 1/1/N:14,15,17,18,16,19,2,1,20,21,4,3,5,22,10,8,6,11,9,7,12,13,31,27,23,24,26,28,25,29,30/E:(1,2)(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d6;s1;s4d8;s2d4;d3;s7;s11;;;;;;;s19;s19;s14s15;d5s6;s5d12;s7s11s16;s8s12;s13s20;s17s18s21;d13;s9s22;s10;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;/rC:-3.5564,2.8238,0;-4.427,3.3264,0;;-3.5595,4.8289,0;-2.6938,.3126,0;-.9578,.3113,0;-.9578,1.3184,0;-2.6918,3.3263,0;-2.6889,4.3263,0;-4.4329,4.3315,0;.592,.8148,0;-1.8258,1.8263,0;1.592,.8149,0;-1.8193,6.8251,0;-.8207,5.8236,0;.309,2.5804,0;6.5919,2.5472,0;6.592,.8152,0;4.0919,1.681,0;3.0919,1.681,0;5.0919,1.6811,0;-1.8207,5.8251,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,2.8263,0;2.0919,1.6809,0;6.0919,1.6811,0;2.0921,-.0511,0;-1.8222,4.8251,0;-5.2989,4.8315,0;-3.5557,2.3238,0;-4.8592,3.0751,0;.1545,-.4755,0;-3.558,5.3289,0;-3.1265,.062,0;-2.3193,6.8258,0;-1.3193,6.8243,0;-1.8185,7.3251,0;-.82,6.3236,0;-.8214,5.3236,0;-.3207,5.8229,0;-.1665,2.735,0;.7846,2.4259,0;.4636,3.056,0;6.1589,2.7972,0;7.0249,2.2972,0;6.8419,2.9802,0;7.025,1.0652,0;6.159,.5651,0;6.842,.3822,0;4.092,1.181,0;4.0919,2.181,0;3.092,1.181,0;3.0919,2.181,0;5.0919,2.1811,0;5.092,1.1811,0;-2.3207,5.8258,0;-1.3928,3.0763,0;1.8419,2.1139,0;

Duplicates CHEMBL5186068_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p0.sdf

Formula	C₂₂H₂₉FN₆O₂
MW	428.51
InChIKey	CLIORPUQKOJRDE-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.7836
PSA	84.31
MR	119.518
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.55098
PM7_Total_Energy_ev	-5266.11143
PM7_Electronic_Energy_ev	-45094.15093
PM7_Dipole_Debye	2.58817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	451.88
PM7_COSMO_Volue_cubic_ang	525.31
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	3.046286326806212
OPENEYE_Name	~{N}-[3-(dimethylamino)propyl]-4-(4-fluoro-2-isopropoxy-anilino)-5-methyl-pyrrolo[3,2-d]pyrimidine-6-carboxamide
SMILES	c1cc(cc(c1Nc2c3c(cc(n3C)C(=O)NCCCN(C)C)ncn2)OC(C)C)F
Canonical_SMILES	CN(CCCNC(=O)c1cc2c(n1C)c(ncn2)Nc1ccc(cc1OC(C)C)F)C
InChI	1/C22H29FN6O2/c1-14(2)31-19-11-15(23)7-8-16(19)27-21-20-17(25-13-26-21)12-18(29(20)5)22(30)24-9-6-10-28(3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,24,30)(H,25,26,27)/f/h24,27H
InChI_3D	1S/C22H29FN6O2/c1-14(2)31-19-11-15(23)7-8-16(19)27-21-20-17(25-13-26-21)12-18(29(20)5)22(30)24-9-6-10-28(3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,24,30)(H,25,26,27)
AuxInfo	1/1/N:14,15,17,18,16,19,2,1,20,21,4,3,5,22,10,8,6,11,9,7,12,13,31,27,23,24,26,28,25,29,30/E:(1,2)(3,4)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d6;s1;s4d8;s2d4;d3;s7;s11;;;;;;;s19;s19;s14s15;d5s6;s5d12;s7s11s16;s8s12;s13s20;s17s18s21;d13;s9s22;s10;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s27;/rC:-3.5564,2.8238,0;-4.427,3.3264,0;;-3.5595,4.8289,0;-2.6938,.3126,0;-.9578,.3113,0;-.9578,1.3184,0;-2.6918,3.3263,0;-2.6889,4.3263,0;-4.4329,4.3315,0;.592,.8148,0;-1.8258,1.8263,0;1.592,.8149,0;-1.8193,6.8251,0;-.8207,5.8236,0;.309,2.5804,0;6.5919,2.5472,0;6.592,.8152,0;4.0919,1.681,0;3.0919,1.681,0;5.0919,1.6811,0;-1.8207,5.8251,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,2.8263,0;2.0919,1.6809,0;6.0919,1.6811,0;2.0921,-.0511,0;-1.8222,4.8251,0;-5.2989,4.8315,0;-3.5557,2.3238,0;-4.8592,3.0751,0;.1545,-.4755,0;-3.558,5.3289,0;-3.1265,.062,0;-2.3193,6.8258,0;-1.3193,6.8243,0;-1.8185,7.3251,0;-.82,6.3236,0;-.8214,5.3236,0;-.3207,5.8229,0;-.1665,2.735,0;.7846,2.4259,0;.4636,3.056,0;6.1589,2.7972,0;7.0249,2.2972,0;6.8419,2.9802,0;7.025,1.0652,0;6.159,.5651,0;6.842,.3822,0;4.092,1.181,0;4.0919,2.181,0;3.092,1.181,0;3.0919,2.181,0;5.0919,2.1811,0;5.092,1.1811,0;-2.3207,5.8258,0;-1.3928,3.0763,0;1.8419,2.1139,0;
Duplicates	CHEMBL5186068_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p0.sdf