CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190101 (2532276)

Formula C₂₂H₁₂F₆N₂O₂

MW 450.35

InChIKey FPPMRCIYCKMUBL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.26

logP 7.252

PSA 44.24

MR 102.574

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.61818

PM7_Total_Energy_ev -6620.03239

PM7_Electronic_Energy_ev -46373.34056

PM7_Dipole_Debye 0.50809

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 407.57

PM7_COSMO_Volue_cubic_ang 467.52

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.6795

PM7_Electronigativity_ev 5.6795

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 4.122264568690096

OPENEYE_Name 2,3-bis[3-(trifluoromethyl)phenoxy]quinoxaline

SMILES c1ccc2c(c1)nc(c(n2)Oc3cccc(c3)C(F)(F)F)Oc4cccc(c4)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)Oc1nc2ccccc2nc1Oc1cccc(c1)C(F)(F)F)(F)F

InChI 1/C22H12F6N2O2/c23-21(24,25)13-5-3-7-15(11-13)31-19-20(30-18-10-2-1-9-17(18)29-19)32-16-8-4-6-14(12-16)22(26,27)28/h1-12H

InChI_3D 1S/C22H12F6N2O2/c23-21(24,25)13-5-3-7-15(11-13)31-19-20(30-18-10-2-1-9-17(18)29-19)32-16-8-4-6-14(12-16)22(26,27)28/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,21,22,27,28,29,30,31,32,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26,27,28)(29,30)(31,32)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;;;s5d11;s6d12;d7;d8s15;d9s11;d10s12;;s19;s13;s14;s15d19;s16d20;s17s19;s18s20;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;0,-1.0057,0;3.4712,3.0151,0;3.473,-4.0164,0;4.3386,3.5128,0;4.3404,-4.514,0;.8679,.5078,0;.8679,-1.5035,0;3.4715,2.0099,0;3.4731,-3.0112,0;5.2065,2.0104,0;5.2081,-3.0114,0;5.2062,3.0156,0;5.208,-4.0166,0;1.7358,0,0;1.7371,-1.0057,0;4.3391,1.5024,0;4.3407,-2.5036,0;3.4735,.0022,0;3.4748,-1.0035,0;6.0714,3.5171,0;6.0732,-4.518,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;6.5729,2.6519,0;5.5699,4.3822,0;6.9365,4.0185,0;6.5746,-3.6527,0;5.5719,-5.3832,0;6.9385,-5.0193,0;-.4337,.2487,0;-.4327,-1.2563,0;3.0385,3.2656,0;3.0403,-4.267,0;4.3384,4.0128,0;4.3404,-5.014,0;.8679,1.0078,0;.8677,-2.0035,0;3.0378,1.7611,0;3.0394,-2.7624,0;5.6403,1.7618,0;5.6419,-2.7627,0;

Duplicates CHEMBL5190101

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190101.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190101.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190101.sdf

Formula	C₂₂H₁₂F₆N₂O₂
MW	450.35
InChIKey	FPPMRCIYCKMUBL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.26
logP	7.252
PSA	44.24
MR	102.574
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.61818
PM7_Total_Energy_ev	-6620.03239
PM7_Electronic_Energy_ev	-46373.34056
PM7_Dipole_Debye	0.50809
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	407.57
PM7_COSMO_Volue_cubic_ang	467.52
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.6795
PM7_Electronigativity_ev	5.6795
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	4.122264568690096
OPENEYE_Name	2,3-bis[3-(trifluoromethyl)phenoxy]quinoxaline
SMILES	c1ccc2c(c1)nc(c(n2)Oc3cccc(c3)C(F)(F)F)Oc4cccc(c4)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)Oc1nc2ccccc2nc1Oc1cccc(c1)C(F)(F)F)(F)F
InChI	1/C22H12F6N2O2/c23-21(24,25)13-5-3-7-15(11-13)31-19-20(30-18-10-2-1-9-17(18)29-19)32-16-8-4-6-14(12-16)22(26,27)28/h1-12H
InChI_3D	1S/C22H12F6N2O2/c23-21(24,25)13-5-3-7-15(11-13)31-19-20(30-18-10-2-1-9-17(18)29-19)32-16-8-4-6-14(12-16)22(26,27)28/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,17,18,15,16,19,20,21,22,27,28,29,30,31,32,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26,27,28)(29,30)(31,32)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;;;s5d11;s6d12;d7;d8s15;d9s11;d10s12;;s19;s13;s14;s15d19;s16d20;s17s19;s18s20;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;0,-1.0057,0;3.4712,3.0151,0;3.473,-4.0164,0;4.3386,3.5128,0;4.3404,-4.514,0;.8679,.5078,0;.8679,-1.5035,0;3.4715,2.0099,0;3.4731,-3.0112,0;5.2065,2.0104,0;5.2081,-3.0114,0;5.2062,3.0156,0;5.208,-4.0166,0;1.7358,0,0;1.7371,-1.0057,0;4.3391,1.5024,0;4.3407,-2.5036,0;3.4735,.0022,0;3.4748,-1.0035,0;6.0714,3.5171,0;6.0732,-4.518,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;6.5729,2.6519,0;5.5699,4.3822,0;6.9365,4.0185,0;6.5746,-3.6527,0;5.5719,-5.3832,0;6.9385,-5.0193,0;-.4337,.2487,0;-.4327,-1.2563,0;3.0385,3.2656,0;3.0403,-4.267,0;4.3384,4.0128,0;4.3404,-5.014,0;.8679,1.0078,0;.8677,-2.0035,0;3.0378,1.7611,0;3.0394,-2.7624,0;5.6403,1.7618,0;5.6419,-2.7627,0;
Duplicates	CHEMBL5190101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190101.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190101.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190101.sdf