CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16047 (12766)

Formula C₂₂H₁₃FN₂O₅

MW 404.36

InChIKey FARXPFGGGGLENU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.6883

PSA 82.7

MR 108.98

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.26255

PM7_Total_Energy_ev -5189.18496

PM7_Electronic_Energy_ev -41633.13468

PM7_Dipole_Debye 3.17859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -1.562

PM7_COSMO_Area_square_ang 350.05

PM7_COSMO_Volue_cubic_ang 427.12

PM7_Electron_Affinity_ev 1.562

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 3.661350085665334

OPENEYE_Name 3-(5-fluorobenzofuran-3-yl)-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione

SMILES c1cc(cc2c1occ2C3=C(C(=O)NC3=O)c4cn(c5c4cc6c(c5)OCO6)C)F

Canonical_SMILES Fc1ccc2c(c1)c(co2)C1=C(C(=O)NC1=O)c1cn(c2c1cc1OCOc1c2)C

InChI 1/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)/f/h24H

InChI_3D 1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)

AuxInfo 1/1/N:22,2,1,4,3,5,6,7,21,16,8,9,10,11,12,13,14,15,17,18,19,20,30,24,23,25,26,27,28,29/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHH/rB:d1;;;;;;d3;s4;d6s8;d7s9;d5s8;s1d9;s3;s5d14;s2d4;s10;s11d17;s17;s18;;;s6s12s22;s19s20;d19;d20;s7s13;s14s21;s15s21;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s22;s24;/rC:4.2643,1.7927,0;4.6679,2.7139,0;-2.4077,1.0082,0;3.0818,3.42,0;-2.4077,-1.0022,0;;1.7138,1.1897,0;-1.5403,.5005,0;2.6716,2.508,0;-.5883,.8096,0;1.7137,2.1968,0;-1.5403,-.5004,0;3.2635,1.6934,0;-3.2752,.5061,0;-3.2752,-.5047,0;4.0766,3.5276,0;-.0474,2.4739,0;.9047,2.7846,0;-.634,3.2837,0;.9059,3.7861,0;-4.8306,.0007,0;-.2796,-1.7609,0;-.5885,-.8098,0;-.0498,4.0958,0;-1.634,3.282,0;1.715,4.3738,0;2.6716,.8787,0;-4.2364,.8185,0;-4.2365,-.8168,0;4.482,4.4417,0;4.5583,1.3882,0;5.165,2.7677,0;-2.4065,1.5082,0;2.7881,3.8247,0;-2.4068,-1.5022,0;.5,0,0;1.3093,.8957,0;-5.2021,-.3339,0;-5.2022,.3353,0;-.7552,-1.9153,0;-.1252,-2.2364,0;.1959,-1.6064,0;-.2056,4.5709,0;

Duplicates DB16047

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16047.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16047.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16047.sdf

Formula	C₂₂H₁₃FN₂O₅
MW	404.36
InChIKey	FARXPFGGGGLENU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.6883
PSA	82.7
MR	108.98
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.26255
PM7_Total_Energy_ev	-5189.18496
PM7_Electronic_Energy_ev	-41633.13468
PM7_Dipole_Debye	3.17859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-1.562
PM7_COSMO_Area_square_ang	350.05
PM7_COSMO_Volue_cubic_ang	427.12
PM7_Electron_Affinity_ev	1.562
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	3.661350085665334
OPENEYE_Name	3-(5-fluorobenzofuran-3-yl)-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione
SMILES	c1cc(cc2c1occ2C3=C(C(=O)NC3=O)c4cn(c5c4cc6c(c5)OCO6)C)F
Canonical_SMILES	Fc1ccc2c(c1)c(co2)C1=C(C(=O)NC1=O)c1cn(c2c1cc1OCOc1c2)C
InChI	1/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)/f/h24H
InChI_3D	1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)
AuxInfo	1/1/N:22,2,1,4,3,5,6,7,21,16,8,9,10,11,12,13,14,15,17,18,19,20,30,24,23,25,26,27,28,29/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHH/rB:d1;;;;;;d3;s4;d6s8;d7s9;d5s8;s1d9;s3;s5d14;s2d4;s10;s11d17;s17;s18;;;s6s12s22;s19s20;d19;d20;s7s13;s14s21;s15s21;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s22;s24;/rC:4.2643,1.7927,0;4.6679,2.7139,0;-2.4077,1.0082,0;3.0818,3.42,0;-2.4077,-1.0022,0;;1.7138,1.1897,0;-1.5403,.5005,0;2.6716,2.508,0;-.5883,.8096,0;1.7137,2.1968,0;-1.5403,-.5004,0;3.2635,1.6934,0;-3.2752,.5061,0;-3.2752,-.5047,0;4.0766,3.5276,0;-.0474,2.4739,0;.9047,2.7846,0;-.634,3.2837,0;.9059,3.7861,0;-4.8306,.0007,0;-.2796,-1.7609,0;-.5885,-.8098,0;-.0498,4.0958,0;-1.634,3.282,0;1.715,4.3738,0;2.6716,.8787,0;-4.2364,.8185,0;-4.2365,-.8168,0;4.482,4.4417,0;4.5583,1.3882,0;5.165,2.7677,0;-2.4065,1.5082,0;2.7881,3.8247,0;-2.4068,-1.5022,0;.5,0,0;1.3093,.8957,0;-5.2021,-.3339,0;-5.2022,.3353,0;-.7552,-1.9153,0;-.1252,-2.2364,0;.1959,-1.6064,0;-.2056,4.5709,0;
Duplicates	DB16047
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16047.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16047.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16047.sdf