CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07383 (6822)

Formula C₁₂H₁₄F₃NO₃

MW 277.25

InChIKey NETPVFJEHOGNPJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.3679

PSA 69.56

MR 60.9973

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.40585

PM7_Total_Energy_ev -4133.24203

PM7_Electronic_Energy_ev -25439.56466

PM7_Dipole_Debye 4.70403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.94

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 268.63

PM7_COSMO_Volue_cubic_ang 306.95

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 9.94

PM7_Energy_Gap_ev 9.784

PM7_Global_Hardness_ev 4.892

PM7_Global_Softness_ev 0.2044153720359771

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.223

PM7_Electrophilicity_ev 2.6044873262469337

OPENEYE_Name ~{N}-[(1~{S})-1-benzyl-3,3,3-trifluoro-2,2-dihydroxy-propyl]acetamide

SMILES c1ccc(cc1)CC(C(C(F)(F)F)(O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(C(F)(F)F)(O)O)Cc1ccccc1

InChI 1/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,5,9,7,6,10,11,12,17,18,19,13,14,15,16/E:(3,4)(5,6)(13,14,15)(18,19)/F:m/E:m/rA:33cCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s10;s11;s7s10;d7;s11;s11;s12;s12;s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-2.5,4.8764,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;2,4.0104,0;-1,4.0104,0;-1,5.7425,0;1,5.0104,0;1,3.0104,0;2,5.0104,0;2,3.0104,0;3,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,5.3764,0;-2.5,4.3764,0;-3,4.8764,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;-1.25,3.5774,0;.567,5.2604,0;1.433,2.7604,0;

Duplicates DB07383

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07383.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07383.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07383.sdf

Formula	C₁₂H₁₄F₃NO₃
MW	277.25
InChIKey	NETPVFJEHOGNPJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.3679
PSA	69.56
MR	60.9973
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.40585
PM7_Total_Energy_ev	-4133.24203
PM7_Electronic_Energy_ev	-25439.56466
PM7_Dipole_Debye	4.70403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.94
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	268.63
PM7_COSMO_Volue_cubic_ang	306.95
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	9.94
PM7_Energy_Gap_ev	9.784
PM7_Global_Hardness_ev	4.892
PM7_Global_Softness_ev	0.2044153720359771
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.223
PM7_Electrophilicity_ev	2.6044873262469337
OPENEYE_Name	~{N}-[(1~{S})-1-benzyl-3,3,3-trifluoro-2,2-dihydroxy-propyl]acetamide
SMILES	c1ccc(cc1)CC(C(C(F)(F)F)(O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(C(F)(F)F)(O)O)Cc1ccccc1
InChI	1/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,9,7,6,10,11,12,17,18,19,13,14,15,16/E:(3,4)(5,6)(13,14,15)(18,19)/F:m/E:m/rA:33cCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s10;s11;s7s10;d7;s11;s11;s12;s12;s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;-2.5,4.8764,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;2,4.0104,0;-1,4.0104,0;-1,5.7425,0;1,5.0104,0;1,3.0104,0;2,5.0104,0;2,3.0104,0;3,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,5.3764,0;-2.5,4.3764,0;-3,4.8764,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;-1.25,3.5774,0;.567,5.2604,0;1.433,2.7604,0;
Duplicates	DB07383
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07383.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07383.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07383.sdf