CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09022_s0_p0 (8668)

Formula C₁₉H₂₀F₃NO₂

MW 351.37

InChIKey CJAVTWRYCDNHSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.4739

PSA 38.33

MR 89.2402

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.14344

PM7_Total_Energy_ev -4777.90213

PM7_Electronic_Energy_ev -31202.45306

PM7_Dipole_Debye 5.30669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 379.03

PM7_COSMO_Volue_cubic_ang 418.98

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 2.965043148804758

OPENEYE_Name 2-[[(1~{S})-1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate

SMILES c1ccc(cc1)C(=O)OCCNC(C)Cc2cccc(c2)C(F)(F)F

Canonical_SMILES C[C@@H](Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c1ccccc1

InChI 1/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3

InChI_3D 1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:14,1,2,3,4,7,5,6,8,16,17,15,9,18,11,10,12,13,19,23,24,25,20,21,22/E:(3,4)(7,8)(20,21,22)/rA:45cCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;s11;;s16;s14s15;s12;s16s18;d13;s13s17;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5038,9.6078,0;-.8675,1.5027,0;.8675,1.5027,0;2,8.7439,0;2.0025,10.479,0;.4987,9.6137,0;0,2.0104,0;1,8.7425,0;.9974,10.4864,0;0,3.0104,0;-.866,7.5104,0;.5,7.8764,0;.866,5.5104,0;.866,4.5104,0;0,7.0104,0;.4986,11.3532,0;.866,6.5104,0;-.866,3.5104,0;.866,3.5104,0;1.3654,11.8519,0;-.3681,10.8544,0;-.0001,12.2199,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0038,9.6063,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2494,8.3105,0;2.2544,10.9109,0;-.0013,9.613,0;-.616,7.9434,0;-1.116,7.0774,0;-1.299,7.7604,0;.067,8.1264,0;.933,7.6264,0;1.366,5.5104,0;.366,5.5104,0;.366,4.5104,0;1.366,4.5104,0;-.25,6.5774,0;1.299,6.7604,0;

Duplicates DB09022_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p0.sdf

Formula	C₁₉H₂₀F₃NO₂
MW	351.37
InChIKey	CJAVTWRYCDNHSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.4739
PSA	38.33
MR	89.2402
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.14344
PM7_Total_Energy_ev	-4777.90213
PM7_Electronic_Energy_ev	-31202.45306
PM7_Dipole_Debye	5.30669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	379.03
PM7_COSMO_Volue_cubic_ang	418.98
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	2.965043148804758
OPENEYE_Name	2-[[(1~{S})-1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl benzoate
SMILES	c1ccc(cc1)C(=O)OCCNC(C)Cc2cccc(c2)C(F)(F)F
Canonical_SMILES	C[C@@H](Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c1ccccc1
InChI	1/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3
InChI_3D	1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:14,1,2,3,4,7,5,6,8,16,17,15,9,18,11,10,12,13,19,23,24,25,20,21,22/E:(3,4)(7,8)(20,21,22)/rA:45cCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;s11;;s16;s14s15;s12;s16s18;d13;s13s17;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5038,9.6078,0;-.8675,1.5027,0;.8675,1.5027,0;2,8.7439,0;2.0025,10.479,0;.4987,9.6137,0;0,2.0104,0;1,8.7425,0;.9974,10.4864,0;0,3.0104,0;-.866,7.5104,0;.5,7.8764,0;.866,5.5104,0;.866,4.5104,0;0,7.0104,0;.4986,11.3532,0;.866,6.5104,0;-.866,3.5104,0;.866,3.5104,0;1.3654,11.8519,0;-.3681,10.8544,0;-.0001,12.2199,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0038,9.6063,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2494,8.3105,0;2.2544,10.9109,0;-.0013,9.613,0;-.616,7.9434,0;-1.116,7.0774,0;-1.299,7.7604,0;.067,8.1264,0;.933,7.6264,0;1.366,5.5104,0;.366,5.5104,0;.366,4.5104,0;1.366,4.5104,0;-.25,6.5774,0;1.299,6.7604,0;
Duplicates	DB09022_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p0.sdf