CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186068_p7 (2527895)

Formula C₂₂H₃₀FN₆O₂

MW 429.52

InChIKey CLIORPUQKOJRDE-CJFKOHAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.3665

PSA 85.51

MR 120.776

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.9644

PM7_Total_Energy_ev -5273.24997

PM7_Electronic_Energy_ev -45854.10302

PM7_Dipole_Debye 32.01377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10

PM7_LUMO_Energy_ev -3.839

PM7_COSMO_Area_square_ang 449.79

PM7_COSMO_Volue_cubic_ang 528.74

PM7_Electron_Affinity_ev 3.839

PM7_Ionization_Energy_ev 10

PM7_Energy_Gap_ev 6.161

PM7_Global_Hardness_ev 3.0805

PM7_Global_Softness_ev 0.32462262619704596

PM7_Chemical_Potential_ev -6.9195

PM7_Electronigativity_ev 6.9195

PM7_Back_Donation_Energy_ev -0.770125

PM7_Electrophilicity_ev 7.771381309852297

OPENEYE_Name 3-[[4-(4-fluoro-2-isopropoxy-anilino)-5-methyl-pyrrolo[3,2-d]pyrimidine-6-carbonyl]amino]propyl-dimethyl-ammonium

SMILES c1cc(cc(c1Nc2c3c(cc(n3C)C(=O)NCCC[NH+](C)C)ncn2)OC(C)C)F

Canonical_SMILES C[NH+](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)/p+1/fC22H30FN6O2/h24,27-28H/q+1

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)/p+1

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:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;6.0919,2.6811,0;7.0919,1.6812,0;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;5.5919,2.6811,0;6.5919,2.6812,0;6.0919,3.1811,0;7.0919,2.1812,0;7.092,1.1812,0;7.5919,1.6812,0;4.0919,2.181,0;4.092,1.181,0;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;6.092,1.1811,0;

Duplicates CHEMBL5186068_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p7.sdf

Formula	C₂₂H₃₀FN₆O₂
MW	429.52
InChIKey	CLIORPUQKOJRDE-CJFKOHAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.3665
PSA	85.51
MR	120.776
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.9644
PM7_Total_Energy_ev	-5273.24997
PM7_Electronic_Energy_ev	-45854.10302
PM7_Dipole_Debye	32.01377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10
PM7_LUMO_Energy_ev	-3.839
PM7_COSMO_Area_square_ang	449.79
PM7_COSMO_Volue_cubic_ang	528.74
PM7_Electron_Affinity_ev	3.839
PM7_Ionization_Energy_ev	10
PM7_Energy_Gap_ev	6.161
PM7_Global_Hardness_ev	3.0805
PM7_Global_Softness_ev	0.32462262619704596
PM7_Chemical_Potential_ev	-6.9195
PM7_Electronigativity_ev	6.9195
PM7_Back_Donation_Energy_ev	-0.770125
PM7_Electrophilicity_ev	7.771381309852297
OPENEYE_Name	3-[[4-(4-fluoro-2-isopropoxy-anilino)-5-methyl-pyrrolo[3,2-d]pyrimidine-6-carbonyl]amino]propyl-dimethyl-ammonium
SMILES	c1cc(cc(c1Nc2c3c(cc(n3C)C(=O)NCCC[NH+](C)C)ncn2)OC(C)C)F
Canonical_SMILES	C[NH+](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)/p+1/fC22H30FN6O2/h24,27-28H/q+1
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)/p+1
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:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;6.0919,2.6811,0;7.0919,1.6812,0;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;5.5919,2.6811,0;6.5919,2.6812,0;6.0919,3.1811,0;7.0919,2.1812,0;7.092,1.1812,0;7.5919,1.6812,0;4.0919,2.181,0;4.092,1.181,0;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;6.092,1.1811,0;
Duplicates	CHEMBL5186068_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186068_p7.sdf