CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185548_p0_t0 (2527347)

Formula C₂₂H₂₂F₃N₇O

MW 457.46

InChIKey IRUQIRGVTCDGBO-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.1007

PSA 93.8

MR 125.332

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.15507

PM7_Total_Energy_ev -5993.99053

PM7_Electronic_Energy_ev -46377.16577

PM7_Dipole_Debye 5.30487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 448.28

PM7_COSMO_Volue_cubic_ang 501.87

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 3.2633862239016267

OPENEYE_Name 3-ethyl-7-[[4-[2-(trifluoromethyl)-3~{H}-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]methyl]-1~{H}-1,5-naphthyridin-2-one

SMILES c1cc(nc2c1nc([nH]2)C(F)(F)F)N3CCN(CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4

Canonical_SMILES CCc1cc2ncc(cc2[nH]c1=O)CN1CCN(CC1)c1ccc2c(n1)[nH]c(n2)C(F)(F)F

InChI 1/C22H22F3N7O/c1-2-14-10-16-17(27-20(14)33)9-13(11-26-16)12-31-5-7-32(8-6-31)18-4-3-15-19(29-18)30-21(28-15)22(23,24)25/h3-4,9-11H,2,5-8,12H2,1H3,(H,27,33)(H,28,29,30)/f/h27,30H

InChI_3D 1S/C22H22F3N7O/c1-2-14-10-16-17(27-20(14)33)9-13(11-26-16)12-31-5-7-32(8-6-31)18-4-3-15-19(29-18)30-21(28-15)22(23,24)25/h3-4,9-11H,2,5-8,12H2,1H3,(H,27,33)(H,28,29,30)

AuxInfo 1/1/N:19,21,1,2,17,18,15,16,3,12,4,20,5,13,6,8,7,10,9,14,11,22,31,32,33,23,27,24,25,26,29,28,30/E:(5,6)(7,8)(23,24,25)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1;s3;d7;d6;s2;;s8;d12;s13;;;s15;s16;;s5;s13s19;s11;d4s8;s6d11;s9d10;s9s11;s7s14;s10s15s16;s17s18s20;d14;s22;s22;s22;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s27;/rC:-6.0913,2.4844,0;-5.2166,1.988,0;.8707,.5096,0;0,-1.0089,0;;-6.087,3.49,0;1.7414,0,0;1.7371,-1.0089,0;-5.2156,3.995,0;-4.3464,2.4922,0;-6.4282,5.0835,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.6157,2.4998,0;-3.4787,.9948,0;-1.7438,1.9998,0;-2.6067,.4948,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;-6.9296,5.9487,0;.8707,-1.5082,0;-6.8363,4.1629,0;-4.3507,3.4929,0;-5.4264,4.9798,0;2.6125,.5036,0;-3.4789,1.9948,0;-1.735,.9949,0;4.3535,.4879,0;-7.7948,5.4473,0;-6.0644,6.4501,0;-7.431,6.8139,0;-6.5239,2.2337,0;-5.2144,1.488,0;.8707,1.0096,0;-.4326,-1.2595,0;2.6011,-2.0142,0;-2.9389,2.8812,0;-2.2958,2.884,0;-3.6487,.5246,0;-3.9712,1.0811,0;-1.5751,2.4705,0;-1.2508,1.9163,0;-2.2857,.1115,0;-2.9277,.1115,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;-5.0924,5.3518,0;2.614,1.0036,0;

Duplicates CHEMBL5185548_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t0.sdf

Formula	C₂₂H₂₂F₃N₇O
MW	457.46
InChIKey	IRUQIRGVTCDGBO-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.1007
PSA	93.8
MR	125.332
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.15507
PM7_Total_Energy_ev	-5993.99053
PM7_Electronic_Energy_ev	-46377.16577
PM7_Dipole_Debye	5.30487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	448.28
PM7_COSMO_Volue_cubic_ang	501.87
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	3.2633862239016267
OPENEYE_Name	3-ethyl-7-[[4-[2-(trifluoromethyl)-3~{H}-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]methyl]-1~{H}-1,5-naphthyridin-2-one
SMILES	c1cc(nc2c1nc([nH]2)C(F)(F)F)N3CCN(CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4
Canonical_SMILES	CCc1cc2ncc(cc2[nH]c1=O)CN1CCN(CC1)c1ccc2c(n1)[nH]c(n2)C(F)(F)F
InChI	1/C22H22F3N7O/c1-2-14-10-16-17(27-20(14)33)9-13(11-26-16)12-31-5-7-32(8-6-31)18-4-3-15-19(29-18)30-21(28-15)22(23,24)25/h3-4,9-11H,2,5-8,12H2,1H3,(H,27,33)(H,28,29,30)/f/h27,30H
InChI_3D	1S/C22H22F3N7O/c1-2-14-10-16-17(27-20(14)33)9-13(11-26-16)12-31-5-7-32(8-6-31)18-4-3-15-19(29-18)30-21(28-15)22(23,24)25/h3-4,9-11H,2,5-8,12H2,1H3,(H,27,33)(H,28,29,30)
AuxInfo	1/1/N:19,21,1,2,17,18,15,16,3,12,4,20,5,13,6,8,7,10,9,14,11,22,31,32,33,23,27,24,25,26,29,28,30/E:(5,6)(7,8)(23,24,25)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1;s3;d7;d6;s2;;s8;d12;s13;;;s15;s16;;s5;s13s19;s11;d4s8;s6d11;s9d10;s9s11;s7s14;s10s15s16;s17s18s20;d14;s22;s22;s22;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s27;/rC:-6.0913,2.4844,0;-5.2166,1.988,0;.8707,.5096,0;0,-1.0089,0;;-6.087,3.49,0;1.7414,0,0;1.7371,-1.0089,0;-5.2156,3.995,0;-4.3464,2.4922,0;-6.4282,5.0835,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.6157,2.4998,0;-3.4787,.9948,0;-1.7438,1.9998,0;-2.6067,.4948,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;-6.9296,5.9487,0;.8707,-1.5082,0;-6.8363,4.1629,0;-4.3507,3.4929,0;-5.4264,4.9798,0;2.6125,.5036,0;-3.4789,1.9948,0;-1.735,.9949,0;4.3535,.4879,0;-7.7948,5.4473,0;-6.0644,6.4501,0;-7.431,6.8139,0;-6.5239,2.2337,0;-5.2144,1.488,0;.8707,1.0096,0;-.4326,-1.2595,0;2.6011,-2.0142,0;-2.9389,2.8812,0;-2.2958,2.884,0;-3.6487,.5246,0;-3.9712,1.0811,0;-1.5751,2.4705,0;-1.2508,1.9163,0;-2.2857,.1115,0;-2.9277,.1115,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;-5.0924,5.3518,0;2.614,1.0036,0;
Duplicates	CHEMBL5185548_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t0.sdf