CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11811 (9531)

Formula C₁₉H₁₇ClF₃NO₄

MW 415.8

InChIKey BJBCSGQLZQGGIQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.5491

PSA 64.63

MR 95.7547

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.88159

PM7_Total_Energy_ev -5594.91704

PM7_Electronic_Energy_ev -40661.46038

PM7_Dipole_Debye 3.9662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 385.28

PM7_COSMO_Volue_cubic_ang 463.65

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 3.1722932064307248

OPENEYE_Name 2-acetamidoethyl (2~{R})-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate

SMILES c1cc(cc(c1)OC(c2ccc(cc2)Cl)C(=O)OCCNC(=O)C)C(F)(F)F

Canonical_SMILES CC(=O)NCCOC(=O)[C@@H](c1ccc(cc1)Cl)Oc1cccc(c1)C(F)(F)F

InChI 1/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/t17-/m1/s1

AuxInfo 1/1/N:15,1,2,5,3,4,6,7,16,17,8,13,9,10,12,11,18,14,19,28,25,26,27,20,21,22,24,23/E:(5,6)(7,8)(21,22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOFFFClHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;;;s13;;s16;s9s14;s10;s13s16;d13;d14;s11s18;s14s17;s19;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s20;/rC:-.8675,.4975,0;;-.4936,5.8905,0;1.009,5.023,0;-.8675,1.5027,0;.009,6.7611,0;1.5116,5.8936,0;.8675,1.5027,0;.009,5.0259,0;.8675,.4975,0;0,2.0104,0;1.0142,6.767,0;-5.1962,6.0104,0;-1.7321,4.0104,0;-6.0622,6.5104,0;-3.4641,6.0104,0;-2.5981,5.5104,0;-.866,3.5104,0;1.7328,-.0038,0;-4.3301,6.5104,0;-5.1962,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.7321,5.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;1.5142,7.633,0;-1.3001,.2469,0;0,-.5,0;-.9936,5.8898,0;1.2584,4.5897,0;-1.3012,1.7514,0;-.2422,7.1933,0;2.0116,5.8921,0;1.3012,1.7514,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-6.4952,6.7604,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-1.116,3.0774,0;-4.3301,7.0104,0;

Duplicates DB11811

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11811.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11811.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11811.sdf

Formula	C₁₉H₁₇ClF₃NO₄
MW	415.8
InChIKey	BJBCSGQLZQGGIQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.5491
PSA	64.63
MR	95.7547
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.88159
PM7_Total_Energy_ev	-5594.91704
PM7_Electronic_Energy_ev	-40661.46038
PM7_Dipole_Debye	3.9662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	385.28
PM7_COSMO_Volue_cubic_ang	463.65
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	3.1722932064307248
OPENEYE_Name	2-acetamidoethyl (2~{R})-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate
SMILES	c1cc(cc(c1)OC(c2ccc(cc2)Cl)C(=O)OCCNC(=O)C)C(F)(F)F
Canonical_SMILES	CC(=O)NCCOC(=O)[C@@H](c1ccc(cc1)Cl)Oc1cccc(c1)C(F)(F)F
InChI	1/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/t17-/m1/s1
AuxInfo	1/1/N:15,1,2,5,3,4,6,7,16,17,8,13,9,10,12,11,18,14,19,28,25,26,27,20,21,22,24,23/E:(5,6)(7,8)(21,22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOFFFClHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;;;s13;;s16;s9s14;s10;s13s16;d13;d14;s11s18;s14s17;s19;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s20;/rC:-.8675,.4975,0;;-.4936,5.8905,0;1.009,5.023,0;-.8675,1.5027,0;.009,6.7611,0;1.5116,5.8936,0;.8675,1.5027,0;.009,5.0259,0;.8675,.4975,0;0,2.0104,0;1.0142,6.767,0;-5.1962,6.0104,0;-1.7321,4.0104,0;-6.0622,6.5104,0;-3.4641,6.0104,0;-2.5981,5.5104,0;-.866,3.5104,0;1.7328,-.0038,0;-4.3301,6.5104,0;-5.1962,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.7321,5.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;1.5142,7.633,0;-1.3001,.2469,0;0,-.5,0;-.9936,5.8898,0;1.2584,4.5897,0;-1.3012,1.7514,0;-.2422,7.1933,0;2.0116,5.8921,0;1.3012,1.7514,0;-6.3122,6.0774,0;-5.8122,6.9434,0;-6.4952,6.7604,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-1.116,3.0774,0;-4.3301,7.0104,0;
Duplicates	DB11811
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11811.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11811.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11811.sdf