CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08672_p0 (8298)

Formula C₁₉H₂₁FN₂O₂

MW 328.39

InChIKey OIWWNWQZJJKBTR-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.8094

PSA 72.19

MR 91.2061

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.52965

PM7_Total_Energy_ev -4046.02178

PM7_Electronic_Energy_ev -27674.34194

PM7_Dipole_Debye 3.72433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 372.54

PM7_COSMO_Volue_cubic_ang 405.44

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 3.2210612689506983

OPENEYE_Name 4-[(3~{R})-3-[[2-(4-fluorophenyl)-2-oxo-ethyl]amino]butyl]benzamide

SMILES c1cc(ccc1C(=O)N)CCC(C)NCC(=O)c2ccc(cc2)F

Canonical_SMILES C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c1ccc(cc1)F

InChI 1/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/f/h21H2

InChI_3D 1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1

AuxInfo 1/1/N:15,18,16,5,6,1,2,3,4,7,8,17,19,11,9,10,12,13,14,24,20,21,22,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10;;s11;s13;s16;s15s18;s14;s17s19;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-4.5996,6.5079,0;-2.8646,6.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5996,7.5131,0;-2.8646,7.5131,0;-3.7321,6.0104,0;;0,2.0104,0;-3.7321,8.0208,0;-3.7321,5.0104,0;0,-1,0;-3,3.0104,0;0,3.0104,0;-2.866,4.5104,0;-1,3.0104,0;-2,3.0104,0;.866,-1.5,0;-2,4.0104,0;-4.5981,4.5104,0;-.866,-1.5,0;-3.7321,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-5.0322,6.2573,0;-2.4319,6.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0333,7.7618,0;-2.4308,7.7618,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3.116,4.0774,0;-2.616,4.9434,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;1.299,-1.25,0;.866,-2,0;-1.567,4.2604,0;

Duplicates DB08672_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p0.sdf

Formula	C₁₉H₂₁FN₂O₂
MW	328.39
InChIKey	OIWWNWQZJJKBTR-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.8094
PSA	72.19
MR	91.2061
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.52965
PM7_Total_Energy_ev	-4046.02178
PM7_Electronic_Energy_ev	-27674.34194
PM7_Dipole_Debye	3.72433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	372.54
PM7_COSMO_Volue_cubic_ang	405.44
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	3.2210612689506983
OPENEYE_Name	4-[(3~{R})-3-[[2-(4-fluorophenyl)-2-oxo-ethyl]amino]butyl]benzamide
SMILES	c1cc(ccc1C(=O)N)CCC(C)NCC(=O)c2ccc(cc2)F
Canonical_SMILES	C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c1ccc(cc1)F
InChI	1/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/f/h21H2
InChI_3D	1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1
AuxInfo	1/1/N:15,18,16,5,6,1,2,3,4,7,8,17,19,11,9,10,12,13,14,24,20,21,22,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10;;s11;s13;s16;s15s18;s14;s17s19;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-4.5996,6.5079,0;-2.8646,6.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5996,7.5131,0;-2.8646,7.5131,0;-3.7321,6.0104,0;;0,2.0104,0;-3.7321,8.0208,0;-3.7321,5.0104,0;0,-1,0;-3,3.0104,0;0,3.0104,0;-2.866,4.5104,0;-1,3.0104,0;-2,3.0104,0;.866,-1.5,0;-2,4.0104,0;-4.5981,4.5104,0;-.866,-1.5,0;-3.7321,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-5.0322,6.2573,0;-2.4319,6.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0333,7.7618,0;-2.4308,7.7618,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3.116,4.0774,0;-2.616,4.9434,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;1.299,-1.25,0;.866,-2,0;-1.567,4.2604,0;
Duplicates	DB08672_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08672_p0.sdf