CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12078 (9810)

Formula C₁₉H₁₄F₃N₃O₃

MW 389.34

InChIKey JNGVJMBLXIUVRD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.29026

PSA 106.14

MR 92.0135

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.48357

PM7_Total_Energy_ev -5363.43582

PM7_Electronic_Energy_ev -37663.27858

PM7_Dipole_Debye 6.76538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 383.9

PM7_COSMO_Volue_cubic_ang 435.59

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -5.7815

PM7_Electronigativity_ev 5.7815

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 3.959926815543182

OPENEYE_Name (2~{S})-3-(4-cyanophenoxy)-~{N}-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propanamide

SMILES C(#N)c1ccc(cc1)OCC(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)(C)O

Canonical_SMILES N#Cc1ccc(cc1)OC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N)(O)C

InChI 1/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1

AuxInfo 1/1/N:16,4,5,3,6,7,8,9,1,2,17,10,11,13,14,12,15,19,18,26,27,28,20,21,22,23,24,25/E:(2,3)(6,7)(20,21,22)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHH/rB:;;;;d3;d4;s5;;s1s4d5;s2s3;s9d11;s6d9;s7d8;;;;s12;s15s16s17;t1;t2;s13s15;d15;s19;s14s17;s18;s18;s18;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s22;s24;/rC:-3.1392,7.9835,0;0,-1,0;-.8675,.4975,0;-1.6391,7.1204,0;-3.1417,6.2529,0;-.8675,1.5027,0;-1.1365,6.2499,0;-2.6391,5.3824,0;.8675,1.5027,0;-2.6392,7.1175,0;;.8675,.4975,0;0,2.0104,0;-1.634,5.3764,0;.866,3.5104,0;1.866,4.5104,0;-.134,4.5104,0;1.7328,-.0038,0;.866,4.5104,0;-3.6392,8.8495,0;0,-2,0;0,3.0104,0;1.7321,3.0104,0;.866,5.5104,0;-1.134,4.5104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;-1.3898,7.5538,0;-3.6417,6.2536,0;-1.3012,1.7514,0;-.6365,6.2513,0;-2.8904,4.9501,0;1.3012,1.7514,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;-.134,4.0104,0;-.134,5.0104,0;-.433,3.2604,0;1.299,5.7604,0;

Duplicates DB12078

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12078.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12078.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12078.sdf

Formula	C₁₉H₁₄F₃N₃O₃
MW	389.34
InChIKey	JNGVJMBLXIUVRD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.29026
PSA	106.14
MR	92.0135
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.48357
PM7_Total_Energy_ev	-5363.43582
PM7_Electronic_Energy_ev	-37663.27858
PM7_Dipole_Debye	6.76538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	383.9
PM7_COSMO_Volue_cubic_ang	435.59
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-5.7815
PM7_Electronigativity_ev	5.7815
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	3.959926815543182
OPENEYE_Name	(2~{S})-3-(4-cyanophenoxy)-~{N}-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propanamide
SMILES	C(#N)c1ccc(cc1)OCC(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)(C)O
Canonical_SMILES	N#Cc1ccc(cc1)OC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N)(O)C
InChI	1/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1
AuxInfo	1/1/N:16,4,5,3,6,7,8,9,1,2,17,10,11,13,14,12,15,19,18,26,27,28,20,21,22,23,24,25/E:(2,3)(6,7)(20,21,22)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHH/rB:;;;;d3;d4;s5;;s1s4d5;s2s3;s9d11;s6d9;s7d8;;;;s12;s15s16s17;t1;t2;s13s15;d15;s19;s14s17;s18;s18;s18;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s22;s24;/rC:-3.1392,7.9835,0;0,-1,0;-.8675,.4975,0;-1.6391,7.1204,0;-3.1417,6.2529,0;-.8675,1.5027,0;-1.1365,6.2499,0;-2.6391,5.3824,0;.8675,1.5027,0;-2.6392,7.1175,0;;.8675,.4975,0;0,2.0104,0;-1.634,5.3764,0;.866,3.5104,0;1.866,4.5104,0;-.134,4.5104,0;1.7328,-.0038,0;.866,4.5104,0;-3.6392,8.8495,0;0,-2,0;0,3.0104,0;1.7321,3.0104,0;.866,5.5104,0;-1.134,4.5104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;-1.3898,7.5538,0;-3.6417,6.2536,0;-1.3012,1.7514,0;-.6365,6.2513,0;-2.8904,4.9501,0;1.3012,1.7514,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;-.134,4.0104,0;-.134,5.0104,0;-.433,3.2604,0;1.299,5.7604,0;
Duplicates	DB12078
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12078.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12078.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12078.sdf