CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185548_p0_t1 (2527348)

Formula C₂₂H₂₃F₃N₇O

MW 458.47

InChIKey IRUQIRGVTCDGBO-LUCNYWOCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.3149

PSA 95

MR 126.295

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.8297

PM7_Total_Energy_ev -6000.71257

PM7_Electronic_Energy_ev -46898.54175

PM7_Dipole_Debye 15.47167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.897

PM7_LUMO_Energy_ev -4.456

PM7_COSMO_Area_square_ang 449.64

PM7_COSMO_Volue_cubic_ang 507.74

PM7_Electron_Affinity_ev 4.456

PM7_Ionization_Energy_ev 11.897

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -8.1765

PM7_Electronigativity_ev 8.1765

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 8.984699939524257

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

SMILES c1cc(nc2c1[nH]c(n2)C(F)(F)F)N3CC[NH+](CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4

Canonical_SMILES CCc1cc2ncc(cc2[nH]c1=O)C[NH+]1CCN(CC1)c1ccc2c(n1)nc([nH]2)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)/p+1/fC22H23F3N7O/h27-28,31H/q+1

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)/p+1

AuxInfo 1/1/N:19,21,1,2,17,18,15,16,3,12,4,20,5,13,6,8,7,10,9,14,11,22,31,32,33,23,27,26,24,25,29,28,30/E:(5,6)(7,8)(23,24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1;s3;d7;d6;s2;;s8;d12;s13;;;s15;s16;;s5;s13s19;s11;d4s8;s9d10;s9d11;s6s11;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;s29;/rC:-4.7577,5.3137,0;-4.4086,4.3706,0;.8707,.5096,0;0,-1.0089,0;;-4.1065,6.0801,0;1.7414,0,0;1.7371,-1.0089,0;-3.1147,5.9048,0;-3.4181,4.1955,0;-3.3409,7.5186,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.0897,3.0863,0;-3.7192,2.4913,0;-1.7449,2.1422,0;-3.3745,1.5471,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;-3.1669,8.5034,0;.8707,-1.5082,0;-2.7768,4.9637,0;-2.6415,6.7938,0;-4.2461,7.0774,0;2.6125,.5036,0;-3.0751,3.2562,0;-2.3856,1.3679,0;4.3535,.4879,0;-4.1517,8.6773,0;-2.1822,8.3294,0;-2.993,9.4881,0;-5.25,5.4007,0;-4.729,3.9867,0;.8707,1.0096,0;-.4326,-1.2595,0;2.6011,-2.0142,0;-2.0911,3.5863,0;-1.5974,3.1741,0;-4.1522,2.2412,0;-4.0403,2.8746,0;-1.3126,2.3934,0;-1.4217,1.7607,0;-3.3759,1.0471,0;-3.867,1.4608,0;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;-4.6875,7.3123,0;2.614,1.0036,0;-2.5571,.8982,0;

Duplicates CHEMBL5185548_p0_t1;CHEMBL5185548_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t1.sdf

Formula	C₂₂H₂₃F₃N₇O
MW	458.47
InChIKey	IRUQIRGVTCDGBO-LUCNYWOCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.3149
PSA	95
MR	126.295
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.8297
PM7_Total_Energy_ev	-6000.71257
PM7_Electronic_Energy_ev	-46898.54175
PM7_Dipole_Debye	15.47167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.897
PM7_LUMO_Energy_ev	-4.456
PM7_COSMO_Area_square_ang	449.64
PM7_COSMO_Volue_cubic_ang	507.74
PM7_Electron_Affinity_ev	4.456
PM7_Ionization_Energy_ev	11.897
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-8.1765
PM7_Electronigativity_ev	8.1765
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	8.984699939524257
OPENEYE_Name	3-ethyl-7-[[4-[2-(trifluoromethyl)-1~{H}-imidazo[4,5-b]pyridin-5-yl]piperazin-1-ium-1-yl]methyl]-1~{H}-1,5-naphthyridin-2-one
SMILES	c1cc(nc2c1[nH]c(n2)C(F)(F)F)N3CC[NH+](CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4
Canonical_SMILES	CCc1cc2ncc(cc2[nH]c1=O)C[NH+]1CCN(CC1)c1ccc2c(n1)nc([nH]2)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)/p+1/fC22H23F3N7O/h27-28,31H/q+1
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)/p+1
AuxInfo	1/1/N:19,21,1,2,17,18,15,16,3,12,4,20,5,13,6,8,7,10,9,14,11,22,31,32,33,23,27,26,24,25,29,28,30/E:(5,6)(7,8)(23,24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1;s3;d7;d6;s2;;s8;d12;s13;;;s15;s16;;s5;s13s19;s11;d4s8;s9d10;s9d11;s6s11;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;s29;/rC:-4.7577,5.3137,0;-4.4086,4.3706,0;.8707,.5096,0;0,-1.0089,0;;-4.1065,6.0801,0;1.7414,0,0;1.7371,-1.0089,0;-3.1147,5.9048,0;-3.4181,4.1955,0;-3.3409,7.5186,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.0897,3.0863,0;-3.7192,2.4913,0;-1.7449,2.1422,0;-3.3745,1.5471,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;-3.1669,8.5034,0;.8707,-1.5082,0;-2.7768,4.9637,0;-2.6415,6.7938,0;-4.2461,7.0774,0;2.6125,.5036,0;-3.0751,3.2562,0;-2.3856,1.3679,0;4.3535,.4879,0;-4.1517,8.6773,0;-2.1822,8.3294,0;-2.993,9.4881,0;-5.25,5.4007,0;-4.729,3.9867,0;.8707,1.0096,0;-.4326,-1.2595,0;2.6011,-2.0142,0;-2.0911,3.5863,0;-1.5974,3.1741,0;-4.1522,2.2412,0;-4.0403,2.8746,0;-1.3126,2.3934,0;-1.4217,1.7607,0;-3.3759,1.0471,0;-3.867,1.4608,0;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;-4.6875,7.3123,0;2.614,1.0036,0;-2.5571,.8982,0;
Duplicates	CHEMBL5185548_p0_t1;CHEMBL5185548_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185548_p0_t1.sdf