CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08617_p0 (8232)

Formula C₁₁H₁₂F₃NO₂

MW 247.22

InChIKey VXIZYDKGLBPCAQ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP 2.4461

PSA 63.32

MR 55.4652

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.04246

PM7_Total_Energy_ev -3688.08956

PM7_Electronic_Energy_ev -20012.38354

PM7_Dipole_Debye 4.36228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 250.41

PM7_COSMO_Volue_cubic_ang 274.14

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 9.465

PM7_Global_Hardness_ev 4.7325

PM7_Global_Softness_ev 0.21130480718436345

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -1.183125

PM7_Electrophilicity_ev 2.7712374273639724

OPENEYE_Name (2~{S})-2-amino-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)CC(F)(F)F

Canonical_SMILES N[C@H](C(=O)O)Cc1ccc(cc1)CC(F)(F)F

InChI 1/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/f/h16H

InChI_3D 1S/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,10,7,11,15,16,17,12,13,14/E:(1,2)(3,4)(12,13,14)(16,17)/F:1,2,3,4,8,9,5,6,10,7,11,15,16,17,12,14,13/E:(1,2)(3,4)(12,13,14)/rA:29cCCCCCCCCCCCNOOFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7s8;s9;s10;d7;s7;s11;s11;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s12;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,3.0104,0;0,-2,0;0,4.0104,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;

Duplicates DB08617_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08617_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08617_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08617_p0.sdf

Formula	C₁₁H₁₂F₃NO₂
MW	247.22
InChIKey	VXIZYDKGLBPCAQ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	2.4461
PSA	63.32
MR	55.4652
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.04246
PM7_Total_Energy_ev	-3688.08956
PM7_Electronic_Energy_ev	-20012.38354
PM7_Dipole_Debye	4.36228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	250.41
PM7_COSMO_Volue_cubic_ang	274.14
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	9.465
PM7_Global_Hardness_ev	4.7325
PM7_Global_Softness_ev	0.21130480718436345
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-1.183125
PM7_Electrophilicity_ev	2.7712374273639724
OPENEYE_Name	(2~{S})-2-amino-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)CC(F)(F)F
Canonical_SMILES	N[C@H](C(=O)O)Cc1ccc(cc1)CC(F)(F)F
InChI	1/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/f/h16H
InChI_3D	1S/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,10,7,11,15,16,17,12,13,14/E:(1,2)(3,4)(12,13,14)(16,17)/F:1,2,3,4,8,9,5,6,10,7,11,15,16,17,12,14,13/E:(1,2)(3,4)(12,13,14)/rA:29cCCCCCCCCCCCNOOFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7s8;s9;s10;d7;s7;s11;s11;s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s12;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,3.0104,0;0,-2,0;0,4.0104,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;
Duplicates	DB08617_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08617_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08617_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08617_p0.sdf