CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09149 (8781)

Formula C₂₀H₂₅FN₂O₃

MW 360.43

InChIKey YNDIAUKFXKEXSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.7482

PSA 52.61

MR 101.661

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.65216

PM7_Total_Energy_ev -4516.13652

PM7_Electronic_Energy_ev -31087.85932

PM7_Dipole_Debye 4.90777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.995

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 427.05

PM7_COSMO_Volue_cubic_ang 442.39

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 7.995

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 2.2139736109312267

OPENEYE_Name 4-[(~{E})-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridyl]vinyl]-~{N}-methyl-aniline

SMILES c1cc(ccc1C=Cc2ccc(nc2)OCCOCCOCCF)NC

Canonical_SMILES FCCOCCOCCOc1ccc(cn1)/C=C/c1ccc(cc1)NC

InChI 1/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3

InChI_3D 1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+

AuxInfo 1/0/N:14,12,13,1,2,3,4,5,6,20,19,18,17,16,15,7,8,9,10,11,26,22,21,25,24,23/E:(4,5)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s8;s9w12;;;s15;;s17;;s19;s7d11;s10s14;s11s15;s16s17;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:3.4605,-1.0063,0;4.3302,.495,0;;4.3303,-1.5102,0;5.2,-.0089,0;-.8675,.4975,0;.8675,1.5027,0;3.4648,-.0063,0;.8675,.4975,0;5.2044,-1.014,0;-.8675,1.5027,0;2.5995,.495,0;1.7328,-.0038,0;6.0683,-2.5152,0;-2.5995,1.4976,0;-3.4641,.995,0;-5.1932,-.0101,0;-6.0577,-.5126,0;-7.7868,-1.5177,0;-8.6514,-2.0203,0;0,2.0104,0;6.0697,-1.5152,0;-1.735,2.0001,0;-4.3286,.4925,0;-6.9223,-1.0152,0;-9.5159,-2.5228,0;3.0268,-1.255,0;4.3302,.995,0;0,-.5,0;4.3281,-2.0101,0;5.6326,.2418,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6003,.995,0;1.7321,-.5038,0;5.5683,-2.5145,0;6.5683,-2.516,0;6.0676,-3.0152,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;-5.4445,.4222,0;-4.9419,-.4423,0;-5.8065,-.9449,0;-6.309,-.0803,0;-8.0381,-1.0855,0;-7.5355,-1.95,0;-8.9026,-1.588,0;-8.4001,-2.4526,0;6.5031,-1.2659,0;

Duplicates DB09149

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09149.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09149.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09149.sdf

Formula	C₂₀H₂₅FN₂O₃
MW	360.43
InChIKey	YNDIAUKFXKEXSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.7482
PSA	52.61
MR	101.661
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.65216
PM7_Total_Energy_ev	-4516.13652
PM7_Electronic_Energy_ev	-31087.85932
PM7_Dipole_Debye	4.90777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.995
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	427.05
PM7_COSMO_Volue_cubic_ang	442.39
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	7.995
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	2.2139736109312267
OPENEYE_Name	4-[(~{E})-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridyl]vinyl]-~{N}-methyl-aniline
SMILES	c1cc(ccc1C=Cc2ccc(nc2)OCCOCCOCCF)NC
Canonical_SMILES	FCCOCCOCCOc1ccc(cn1)/C=C/c1ccc(cc1)NC
InChI	1/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3
InChI_3D	1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+
AuxInfo	1/0/N:14,12,13,1,2,3,4,5,6,20,19,18,17,16,15,7,8,9,10,11,26,22,21,25,24,23/E:(4,5)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s8;s9w12;;;s15;;s17;;s19;s7d11;s10s14;s11s15;s16s17;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:3.4605,-1.0063,0;4.3302,.495,0;;4.3303,-1.5102,0;5.2,-.0089,0;-.8675,.4975,0;.8675,1.5027,0;3.4648,-.0063,0;.8675,.4975,0;5.2044,-1.014,0;-.8675,1.5027,0;2.5995,.495,0;1.7328,-.0038,0;6.0683,-2.5152,0;-2.5995,1.4976,0;-3.4641,.995,0;-5.1932,-.0101,0;-6.0577,-.5126,0;-7.7868,-1.5177,0;-8.6514,-2.0203,0;0,2.0104,0;6.0697,-1.5152,0;-1.735,2.0001,0;-4.3286,.4925,0;-6.9223,-1.0152,0;-9.5159,-2.5228,0;3.0268,-1.255,0;4.3302,.995,0;0,-.5,0;4.3281,-2.0101,0;5.6326,.2418,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6003,.995,0;1.7321,-.5038,0;5.5683,-2.5145,0;6.5683,-2.516,0;6.0676,-3.0152,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.2128,.5628,0;-3.7154,1.4273,0;-5.4445,.4222,0;-4.9419,-.4423,0;-5.8065,-.9449,0;-6.309,-.0803,0;-8.0381,-1.0855,0;-7.5355,-1.95,0;-8.9026,-1.588,0;-8.4001,-2.4526,0;6.5031,-1.2659,0;
Duplicates	DB09149
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09149.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09149.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09149.sdf