CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07380 (6818)

Formula C₁₂H₁₂F₃NO₂

MW 259.23

InChIKey JTIIYPHJIDENCW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.2561

PSA 46.17

MR 58.8357

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.25394

PM7_Total_Energy_ev -3810.2579

PM7_Electronic_Energy_ev -21843.50822

PM7_Dipole_Debye 5.25904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.964

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 265.34

PM7_COSMO_Volue_cubic_ang 294.85

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 9.964

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -5.4375

PM7_Electronigativity_ev 5.4375

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 3.2659235888655695

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

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

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

InChI 1/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1

AuxInfo 1/1/N:9,1,2,3,4,5,10,8,6,11,7,12,16,17,18,13,15,14/E:(3,4)(5,6)(13,14,15)/F:m/E:m/rA:30cCCCCCCCCCCCCNOOFFFHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6;s7s10;s7;s8s11;d7;d8;s12;s12;s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-1.5,4.8764,0;-2.5,4.8764,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;-1,4.0104,0;-.866,5.5104,0;-1,5.7425,0;1.366,4.6444,0;.366,6.3764,0;1.732,6.0104,0;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;.5,4.0104,0;-1.25,3.5774,0;

Duplicates DB07380

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07380.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07380.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07380.sdf

Formula	C₁₂H₁₂F₃NO₂
MW	259.23
InChIKey	JTIIYPHJIDENCW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.2561
PSA	46.17
MR	58.8357
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.25394
PM7_Total_Energy_ev	-3810.2579
PM7_Electronic_Energy_ev	-21843.50822
PM7_Dipole_Debye	5.25904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.964
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	265.34
PM7_COSMO_Volue_cubic_ang	294.85
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	9.964
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-5.4375
PM7_Electronigativity_ev	5.4375
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	3.2659235888655695
OPENEYE_Name	~{N}-[(1~{S})-1-benzyl-3,3,3-trifluoro-2-oxo-propyl]acetamide
SMILES	c1ccc(cc1)CC(C(=O)C(F)(F)F)NC(=O)C
Canonical_SMILES	O=C(C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)C
InChI	1/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1
AuxInfo	1/1/N:9,1,2,3,4,5,10,8,6,11,7,12,16,17,18,13,15,14/E:(3,4)(5,6)(13,14,15)/F:m/E:m/rA:30cCCCCCCCCCCCCNOOFFFHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6;s7s10;s7;s8s11;d7;d8;s12;s12;s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-1.5,4.8764,0;-2.5,4.8764,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;-1,4.0104,0;-.866,5.5104,0;-1,5.7425,0;1.366,4.6444,0;.366,6.3764,0;1.732,6.0104,0;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;.5,4.0104,0;-1.25,3.5774,0;
Duplicates	DB07380
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07380.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07380.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07380.sdf