CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08129_p0 (7682)

Formula C₉H₁₀F₃NO

MW 205.18

InChIKey RRBRWAPWPGAJMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.3978

PSA 46.25

MR 45.0862

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.49776

PM7_Total_Energy_ev -3119.37245

PM7_Electronic_Energy_ev -15235.46496

PM7_Dipole_Debye 2.05799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 218.8

PM7_COSMO_Volue_cubic_ang 227.28

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 3.238402205965748

OPENEYE_Name (1~{R})-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol

SMILES c1cc(cc(c1)C(F)(F)F)C(CN)O

Canonical_SMILES NC[C@@H](c1cccc(c1)C(F)(F)F)O

InChI 1/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2

InChI_3D 1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9,12,13,14,10,11/E:(10,11,12)/rA:24cCCCCCCCCCNOFFFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5s7;s6;s7;s8;s9;s9;s9;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;3.4634,-1.0063,0;2.2341,.8615,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;3.4627,-1.5063,0;2.7341,.8608,0;

Duplicates DB08129_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p0.sdf

Formula	C₉H₁₀F₃NO
MW	205.18
InChIKey	RRBRWAPWPGAJMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.3978
PSA	46.25
MR	45.0862
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.49776
PM7_Total_Energy_ev	-3119.37245
PM7_Electronic_Energy_ev	-15235.46496
PM7_Dipole_Debye	2.05799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	218.8
PM7_COSMO_Volue_cubic_ang	227.28
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	3.238402205965748
OPENEYE_Name	(1~{R})-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
SMILES	c1cc(cc(c1)C(F)(F)F)C(CN)O
Canonical_SMILES	NC[C@@H](c1cccc(c1)C(F)(F)F)O
InChI	1/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2
InChI_3D	1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9,12,13,14,10,11/E:(10,11,12)/rA:24cCCCCCCCCCNOFFFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5s7;s6;s7;s8;s9;s9;s9;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;3.4634,-1.0063,0;2.2341,.8615,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;3.4627,-1.5063,0;2.7341,.8608,0;
Duplicates	DB08129_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08129_p0.sdf