CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17020 (13263)

Formula C₂₃H₂₂FNO₄

MW 395.43

InChIKey NSOMTOOLHNHIJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.9988

PSA 48

MR 109.694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.00274

PM7_Total_Energy_ev -4952.9745

PM7_Electronic_Energy_ev -41675.08204

PM7_Dipole_Debye 5.27858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 383.84

PM7_COSMO_Volue_cubic_ang 483.82

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 2.425303212851406

OPENEYE_Name ~{N}-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-~{N}-(2-phenoxyphenyl)acetamide

SMILES c1ccc(cc1)Oc2ccccc2N(C(=O)CF)Cc3cc(ccc3OC)OC

Canonical_SMILES COc1ccc(c(c1)CN(c1ccccc1Oc1ccccc1)C(=O)CF)OC

InChI 1/C23H22FNO4/c1-27-19-12-13-21(28-2)17(14-19)16-25(23(26)15-24)20-10-6-7-11-22(20)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3

InChI_3D 1S/C23H22FNO4/c1-27-19-12-13-21(28-2)17(14-19)16-25(23(26)15-24)20-10-6-7-11-22(20)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3

AuxInfo 1/0/N:20,21,1,3,4,2,5,7,8,6,9,10,11,12,23,22,13,15,16,14,17,18,19,29,24,25,27,28,26/E:(4,5)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;s12;d6;d7s8;s10d12;s11d13;d9s14;;;;s13;s19;s14s19s22;d19;s15s18;s16s20;s17s21;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.0103,9.7732,0;-.8808,9.2706,0;.8572,8.2707,0;-.0133,7.7681,0;-.872,5.2655,0;0,2.0104,0;.8543,9.2707,0;-.8867,8.2655,0;-.866,4.2604,0;.8601,5.2706,0;2.5864,9.2707,0;-2.6188,8.2655,0;-.0104,6.7681,0;1.7246,5.7732,0;-.0074,5.7681,0;.863,4.2706,0;0,3.7604,0;1.7203,9.7707,0;-1.7528,7.7655,0;2.5892,6.2757,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-.0096,10.2732,0;-1.3131,9.5219,0;1.2906,8.0213,0;2.3364,8.8377,0;2.8364,9.7037,0;3.0194,9.0207,0;-2.3688,8.6985,0;-2.8688,7.8325,0;-3.0518,8.5155,0;.4896,6.7696,0;-.5104,6.7666,0;1.9759,5.3409,0;1.4734,6.2055,0;

Duplicates DB17020

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17020.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17020.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17020.sdf

Formula	C₂₃H₂₂FNO₄
MW	395.43
InChIKey	NSOMTOOLHNHIJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.9988
PSA	48
MR	109.694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.00274
PM7_Total_Energy_ev	-4952.9745
PM7_Electronic_Energy_ev	-41675.08204
PM7_Dipole_Debye	5.27858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	383.84
PM7_COSMO_Volue_cubic_ang	483.82
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	2.425303212851406
OPENEYE_Name	~{N}-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-~{N}-(2-phenoxyphenyl)acetamide
SMILES	c1ccc(cc1)Oc2ccccc2N(C(=O)CF)Cc3cc(ccc3OC)OC
Canonical_SMILES	COc1ccc(c(c1)CN(c1ccccc1Oc1ccccc1)C(=O)CF)OC
InChI	1/C23H22FNO4/c1-27-19-12-13-21(28-2)17(14-19)16-25(23(26)15-24)20-10-6-7-11-22(20)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3
InChI_3D	1S/C23H22FNO4/c1-27-19-12-13-21(28-2)17(14-19)16-25(23(26)15-24)20-10-6-7-11-22(20)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3
AuxInfo	1/0/N:20,21,1,3,4,2,5,7,8,6,9,10,11,12,23,22,13,15,16,14,17,18,19,29,24,25,27,28,26/E:(4,5)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;s12;d6;d7s8;s10d12;s11d13;d9s14;;;;s13;s19;s14s19s22;d19;s15s18;s16s20;s17s21;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-1.7425,5.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.0103,9.7732,0;-.8808,9.2706,0;.8572,8.2707,0;-.0133,7.7681,0;-.872,5.2655,0;0,2.0104,0;.8543,9.2707,0;-.8867,8.2655,0;-.866,4.2604,0;.8601,5.2706,0;2.5864,9.2707,0;-2.6188,8.2655,0;-.0104,6.7681,0;1.7246,5.7732,0;-.0074,5.7681,0;.863,4.2706,0;0,3.7604,0;1.7203,9.7707,0;-1.7528,7.7655,0;2.5892,6.2757,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.7432,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-.0096,10.2732,0;-1.3131,9.5219,0;1.2906,8.0213,0;2.3364,8.8377,0;2.8364,9.7037,0;3.0194,9.0207,0;-2.3688,8.6985,0;-2.8688,7.8325,0;-3.0518,8.5155,0;.4896,6.7696,0;-.5104,6.7666,0;1.9759,5.3409,0;1.4734,6.2055,0;
Duplicates	DB17020
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17020.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17020.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17020.sdf