CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06280 (5772)

Formula C₂₀H₁₅F₂NO

MW 323.34

InChIKey SCTZUZTYRMOMKT-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.4848

PSA 43.09

MR 87.8954

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.7748

PM7_Total_Energy_ev -4070.92194

PM7_Electronic_Energy_ev -29114.05433

PM7_Dipole_Debye 4.61031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 317.88

PM7_COSMO_Volue_cubic_ang 375.82

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 2.7951691842076563

OPENEYE_Name 2,2-bis(4-fluorophenyl)-2-phenyl-acetamide

SMILES c1ccc(cc1)C(c2ccc(cc2)F)(c3ccc(cc3)F)C(=O)N

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)(c1ccccc1)C(=O)N

InChI 1/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)/f/h23H2

InChI_3D 1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,23,24,21,22/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;s14s15s16s19;s19;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2475,2.8929,0;-2.2475,4.6279,0;2.2475,4.6279,0;2.2475,2.8929,0;-3.2527,2.8929,0;-3.2527,4.6279,0;3.2527,4.6279,0;3.2527,2.8929,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;-3.7604,3.7604,0;3.7604,3.7604,0;0,4.7604,0;0,3.7604,0;-.866,5.2604,0;.866,5.2604,0;-4.7604,3.7604,0;4.7604,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9969,2.4603,0;-1.9969,5.0605,0;1.9969,5.0605,0;1.9969,2.4603,0;-3.5014,2.4592,0;-3.5014,5.0616,0;3.5014,5.0616,0;3.5014,2.4592,0;-1.299,5.0104,0;-.866,5.7604,0;

Duplicates DB06280

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06280.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06280.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06280.sdf

Formula	C₂₀H₁₅F₂NO
MW	323.34
InChIKey	SCTZUZTYRMOMKT-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.4848
PSA	43.09
MR	87.8954
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.7748
PM7_Total_Energy_ev	-4070.92194
PM7_Electronic_Energy_ev	-29114.05433
PM7_Dipole_Debye	4.61031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	317.88
PM7_COSMO_Volue_cubic_ang	375.82
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	2.7951691842076563
OPENEYE_Name	2,2-bis(4-fluorophenyl)-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(c2ccc(cc2)F)(c3ccc(cc3)F)C(=O)N
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)(c1ccccc1)C(=O)N
InChI	1/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)/f/h23H2
InChI_3D	1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,23,24,21,22/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;s14s15s16s19;s19;d19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2475,2.8929,0;-2.2475,4.6279,0;2.2475,4.6279,0;2.2475,2.8929,0;-3.2527,2.8929,0;-3.2527,4.6279,0;3.2527,4.6279,0;3.2527,2.8929,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;-3.7604,3.7604,0;3.7604,3.7604,0;0,4.7604,0;0,3.7604,0;-.866,5.2604,0;.866,5.2604,0;-4.7604,3.7604,0;4.7604,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9969,2.4603,0;-1.9969,5.0605,0;1.9969,5.0605,0;1.9969,2.4603,0;-3.5014,2.4592,0;-3.5014,5.0616,0;3.5014,5.0616,0;3.5014,2.4592,0;-1.299,5.0104,0;-.866,5.7604,0;
Duplicates	DB06280
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06280.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06280.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06280.sdf