CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190086 (2532263)

Formula C₂₂H₁₈F₂N₂O₃

MW 396.4

InChIKey YCVNCXIPRCVVBB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.0446

PSA 60.33

MR 109.302

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.84482

PM7_Total_Energy_ev -5133.25753

PM7_Electronic_Energy_ev -40934.59449

PM7_Dipole_Debye 6.22085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -1.645

PM7_COSMO_Area_square_ang 364

PM7_COSMO_Volue_cubic_ang 456.93

PM7_Electron_Affinity_ev 1.645

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 3.8234094343546374

OPENEYE_Name 3-(1-ethyl-5-fluoro-indol-3-yl)-4-[3-(2-fluoroethoxy)phenyl]pyrrole-2,5-dione

SMILES c1cc(cc(c1)OCCF)C2=C(C(=O)NC2=O)c3cn(c4c3cc(cc4)F)CC

Canonical_SMILES FCCOc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(c2c1cc(F)cc2)CC

InChI 1/C22H18F2N2O3/c1-2-26-12-17(16-11-14(24)6-7-18(16)26)20-19(21(27)25-22(20)28)13-4-3-5-15(10-13)29-9-8-23/h3-7,10-12H,2,8-9H2,1H3,(H,25,27,28)/f/h25H

InChI_3D 1S/C22H18F2N2O3/c1-2-26-12-17(16-11-14(24)6-7-18(16)26)20-19(21(27)25-22(20)28)13-4-3-5-15(10-13)29-9-8-23/h3-7,10-12H,2,8-9H2,1H3,(H,25,27,28)

AuxInfo 1/1/N:19,20,1,2,4,5,3,22,21,7,6,8,10,14,13,9,11,12,15,16,17,18,29,28,24,23,25,26,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s6;s2d7;d8s9;s3d9;d4s7;s5d6;s10;s11d15;s15;s16;;s19;;s21;s8s12s20;s17s18;d17;d18;s13s21;s14;s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:6.0752,1.0424,0;5.2686,.4512,0;.868,1.5138,0;6.994,.6347,0;0,1.0058,0;.868,-.4978,0;6.2904,-.9512,0;3.2858,.5023,0;1.736,-.0012,0;5.3715,-.5435,0;2.6938,-.3125,0;1.736,1.0058,0;7.1063,-.3641,0;;3.9556,-1.5719,0;3.0028,-1.2636,0;3.9541,-2.5719,0;2.413,-2.0731,0;3.3118,3.219,0;3.0028,2.268,0;8.8286,-.1809,0;9.6368,.408,0;2.6938,1.3169,0;3.0042,-2.8854,0;4.7641,-3.1584,0;1.413,-2.0729,0;8.0203,-.7697,0;-.8653,-.5013,0;10.4451,.9968,0;6.0216,1.5395,0;4.8116,.654,0;.868,2.0138,0;7.3973,.9303,0;-.4337,1.2545,0;.8677,-.9978,0;6.3418,-1.4486,0;3.7858,.5023,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,2.1135,0;2.5273,2.4225,0;9.123,-.585,0;8.5342,.2233,0;9.3424,.8121,0;9.9313,.0038,0;2.8509,-3.3613,0;

Duplicates CHEMBL5190086;CHEMBL5222079

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190086.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190086.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190086.sdf

Formula	C₂₂H₁₈F₂N₂O₃
MW	396.4
InChIKey	YCVNCXIPRCVVBB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.0446
PSA	60.33
MR	109.302
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.84482
PM7_Total_Energy_ev	-5133.25753
PM7_Electronic_Energy_ev	-40934.59449
PM7_Dipole_Debye	6.22085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-1.645
PM7_COSMO_Area_square_ang	364
PM7_COSMO_Volue_cubic_ang	456.93
PM7_Electron_Affinity_ev	1.645
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	3.8234094343546374
OPENEYE_Name	3-(1-ethyl-5-fluoro-indol-3-yl)-4-[3-(2-fluoroethoxy)phenyl]pyrrole-2,5-dione
SMILES	c1cc(cc(c1)OCCF)C2=C(C(=O)NC2=O)c3cn(c4c3cc(cc4)F)CC
Canonical_SMILES	FCCOc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(c2c1cc(F)cc2)CC
InChI	1/C22H18F2N2O3/c1-2-26-12-17(16-11-14(24)6-7-18(16)26)20-19(21(27)25-22(20)28)13-4-3-5-15(10-13)29-9-8-23/h3-7,10-12H,2,8-9H2,1H3,(H,25,27,28)/f/h25H
InChI_3D	1S/C22H18F2N2O3/c1-2-26-12-17(16-11-14(24)6-7-18(16)26)20-19(21(27)25-22(20)28)13-4-3-5-15(10-13)29-9-8-23/h3-7,10-12H,2,8-9H2,1H3,(H,25,27,28)
AuxInfo	1/1/N:19,20,1,2,4,5,3,22,21,7,6,8,10,14,13,9,11,12,15,16,17,18,29,28,24,23,25,26,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s6;s2d7;d8s9;s3d9;d4s7;s5d6;s10;s11d15;s15;s16;;s19;;s21;s8s12s20;s17s18;d17;d18;s13s21;s14;s22;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:6.0752,1.0424,0;5.2686,.4512,0;.868,1.5138,0;6.994,.6347,0;0,1.0058,0;.868,-.4978,0;6.2904,-.9512,0;3.2858,.5023,0;1.736,-.0012,0;5.3715,-.5435,0;2.6938,-.3125,0;1.736,1.0058,0;7.1063,-.3641,0;;3.9556,-1.5719,0;3.0028,-1.2636,0;3.9541,-2.5719,0;2.413,-2.0731,0;3.3118,3.219,0;3.0028,2.268,0;8.8286,-.1809,0;9.6368,.408,0;2.6938,1.3169,0;3.0042,-2.8854,0;4.7641,-3.1584,0;1.413,-2.0729,0;8.0203,-.7697,0;-.8653,-.5013,0;10.4451,.9968,0;6.0216,1.5395,0;4.8116,.654,0;.868,2.0138,0;7.3973,.9303,0;-.4337,1.2545,0;.8677,-.9978,0;6.3418,-1.4486,0;3.7858,.5023,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,2.1135,0;2.5273,2.4225,0;9.123,-.585,0;8.5342,.2233,0;9.3424,.8121,0;9.9313,.0038,0;2.8509,-3.3613,0;
Duplicates	CHEMBL5190086;CHEMBL5222079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190086.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190086.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190086.sdf