CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00574_s0_p0 (623)

Formula C₁₂H₁₆F₃N

MW 231.26

InChIKey DBGIVFWFUFKIQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.6368

PSA 12.03

MR 58.4397

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.69296

PM7_Total_Energy_ev -3273.91718

PM7_Electronic_Energy_ev -18139.24637

PM7_Dipole_Debye 4.63988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 262.71

PM7_COSMO_Volue_cubic_ang 284.54

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.8265162642128705

OPENEYE_Name (2~{S})-~{N}-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine

SMILES c1cc(cc(c1)C(F)(F)F)CC(C)NCC

Canonical_SMILES CCN[C@H](Cc1cccc(c1)C(F)(F)F)C

InChI 1/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3

InChI_3D 1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,10,1,2,3,9,4,11,5,6,12,14,15,16,13/E:(13,14,15)/rA:32cCCCCCCCCCCCCNFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7;s8s9;s6;s10s11;s12;s12;s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.0954,-2.3689,0;3.4634,-1.0063,0;1.7328,-.0038,0;1.0968,-1.3689,0;2.5981,-.505,0;0,3.0104,0;2.0968,-1.3703,0;-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;1.5954,-2.3696,0;.5954,-2.3681,0;1.0947,-2.8689,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;1.0976,-.8689,0;.5968,-1.3681,0;2.8487,-.0724,0;2.3462,-1.8037,0;

Duplicates DB00574_s0_p0;DB01191_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p0.sdf

Formula	C₁₂H₁₆F₃N
MW	231.26
InChIKey	DBGIVFWFUFKIQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.6368
PSA	12.03
MR	58.4397
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.69296
PM7_Total_Energy_ev	-3273.91718
PM7_Electronic_Energy_ev	-18139.24637
PM7_Dipole_Debye	4.63988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	262.71
PM7_COSMO_Volue_cubic_ang	284.54
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.8265162642128705
OPENEYE_Name	(2~{S})-~{N}-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine
SMILES	c1cc(cc(c1)C(F)(F)F)CC(C)NCC
Canonical_SMILES	CCN[C@H](Cc1cccc(c1)C(F)(F)F)C
InChI	1/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
InChI_3D	1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,10,1,2,3,9,4,11,5,6,12,14,15,16,13/E:(13,14,15)/rA:32cCCCCCCCCCCCCNFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7;s8s9;s6;s10s11;s12;s12;s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.0954,-2.3689,0;3.4634,-1.0063,0;1.7328,-.0038,0;1.0968,-1.3689,0;2.5981,-.505,0;0,3.0104,0;2.0968,-1.3703,0;-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;1.5954,-2.3696,0;.5954,-2.3681,0;1.0947,-2.8689,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;1.0976,-.8689,0;.5968,-1.3681,0;2.8487,-.0724,0;2.3462,-1.8037,0;
Duplicates	DB00574_s0_p0;DB01191_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00574_s0_p0.sdf