CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09022_s0_p7 (8669)

Formula C₁₉H₂₁F₃NO₂

MW 352.38

InChIKey CJAVTWRYCDNHSM-XHYKEGJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 3.0568

PSA 42.91

MR 90.4979

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.87474

PM7_Total_Energy_ev -4784.83755

PM7_Electronic_Energy_ev -31568.87797

PM7_Dipole_Debye 6.48321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.309

PM7_LUMO_Energy_ev -4.105

PM7_COSMO_Area_square_ang 380.88

PM7_COSMO_Volue_cubic_ang 422.09

PM7_Electron_Affinity_ev 4.105

PM7_Ionization_Energy_ev 12.309

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -8.207

PM7_Electronigativity_ev 8.207

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 8.210001097025842

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

SMILES c1ccc(cc1)C(=O)OCC[NH2+]C(C)Cc2cccc(c2)C(F)(F)F

Canonical_SMILES O=C(c1ccccc1)OCC[NH2+][C@H](Cc1cccc(c1)C(F)(F)F)C

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/p+1/fC19H21F3NO2/h23H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOFFFHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6353,6.6407,0;-.8675,1.5027,0;.8675,1.5027,0;1.6352,6.6451,0;3.1391,7.5105,0;1.6378,8.3802,0;0,2.0104,0;1.134,7.5104,0;2.643,8.3847,0;0,3.0104,0;-1.866,7.5104,0;.134,7.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,7.5104,0;3.1442,9.25,0;-.866,6.5104,0;.866,3.5104,0;-.866,3.5104,0;4.0095,8.7487,0;2.2789,9.7512,0;3.6455,10.1153,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.884,6.207,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3846,6.2124,0;3.6391,7.5083,0;1.3872,8.8128,0;-1.866,8.0104,0;-1.866,7.0104,0;-2.366,7.5104,0;.134,8.0104,0;.134,7.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,8.0104,0;-1.366,6.5104,0;-.366,6.5104,0;

Duplicates DB09022_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p7.sdf

Formula	C₁₉H₂₁F₃NO₂
MW	352.38
InChIKey	CJAVTWRYCDNHSM-XHYKEGJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	3.0568
PSA	42.91
MR	90.4979
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.87474
PM7_Total_Energy_ev	-4784.83755
PM7_Electronic_Energy_ev	-31568.87797
PM7_Dipole_Debye	6.48321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.309
PM7_LUMO_Energy_ev	-4.105
PM7_COSMO_Area_square_ang	380.88
PM7_COSMO_Volue_cubic_ang	422.09
PM7_Electron_Affinity_ev	4.105
PM7_Ionization_Energy_ev	12.309
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-8.207
PM7_Electronigativity_ev	8.207
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	8.210001097025842
OPENEYE_Name	2-benzoyloxyethyl-[(1~{S})-1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)C(=O)OCC[NH2+]C(C)Cc2cccc(c2)C(F)(F)F
Canonical_SMILES	O=C(c1ccccc1)OCC[NH2+][C@H](Cc1cccc(c1)C(F)(F)F)C
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/p+1/fC19H21F3NO2/h23H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOFFFHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6353,6.6407,0;-.8675,1.5027,0;.8675,1.5027,0;1.6352,6.6451,0;3.1391,7.5105,0;1.6378,8.3802,0;0,2.0104,0;1.134,7.5104,0;2.643,8.3847,0;0,3.0104,0;-1.866,7.5104,0;.134,7.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,7.5104,0;3.1442,9.25,0;-.866,6.5104,0;.866,3.5104,0;-.866,3.5104,0;4.0095,8.7487,0;2.2789,9.7512,0;3.6455,10.1153,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.884,6.207,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3846,6.2124,0;3.6391,7.5083,0;1.3872,8.8128,0;-1.866,8.0104,0;-1.866,7.0104,0;-2.366,7.5104,0;.134,8.0104,0;.134,7.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.866,8.0104,0;-1.366,6.5104,0;-.366,6.5104,0;
Duplicates	DB09022_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09022_s0_p7.sdf