CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111598_s0 (12646)

Formula C₁₆H₁₅F₃N₂O₃

MW 340.31

InChIKey HSQYRKSLZCQHJE-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.8351

PSA 67.43

MR 84.5994

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.22449

PM7_Total_Energy_ev -4823.14174

PM7_Electronic_Energy_ev -32849.6748

PM7_Dipole_Debye 7.24226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 335.86

PM7_COSMO_Volue_cubic_ang 375.7

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 2.932335471139615

OPENEYE_Name ~{N}-[(4~{R})-4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-6-yl]acetamide

SMILES C(#CC(C)C)C1(c2cc(ccc2NC(=O)O1)NC(=O)C)C(F)(F)F

Canonical_SMILES CC(=O)Nc1ccc2c(c1)[C@@](C#CC(C)C)(OC(=O)N2)C(F)(F)F

InChI 1/C16H15F3N2O3/c1-9(2)6-7-15(16(17,18)19)12-8-11(20-10(3)22)4-5-13(12)21-14(23)24-15/h4-5,8-9H,1-3H3,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C16H15F3N2O3/c1-9(2)6-7-15(16(17,18)19)12-8-11(20-10(3)22)4-5-13(12)21-14(23)24-15/h4-5,8-9H,1-3H3,(H,20,22)(H,21,23)/t15-/m1/s1

AuxInfo 1/1/N:13,14,12,4,3,2,1,5,15,10,8,6,7,9,11,16,22,23,24,18,17,20,19,21/E:(1,2)(17,18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s1s6;s10;;;s2s13s14;s11;s7s9;s8s10;d9;d10;s9s11;s16;s16;s16;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;-1.732,-.0051,0;2.6012,.5067,0;-1.7291,-1.0051,0;1.4276,3.4431,0;-.0995,2.1517,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;-.8675,.4975,0;4.3408,-1.5034,0;-2.5995,.4924,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;-1.2291,-1.0036,0;-2.2291,-1.0065,0;-1.7276,-1.5051,0;1.7505,3.0613,0;1.1047,3.8249,0;1.8094,3.766,0;-.4224,2.5335,0;-.4813,1.8288,0;.2233,1.7699,0;.3412,3.1792,0;2.6038,-2.0045,0;-.869,.9975,0;

Duplicates CHEMBL111598_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111598_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111598_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111598_s0.sdf

Formula	C₁₆H₁₅F₃N₂O₃
MW	340.31
InChIKey	HSQYRKSLZCQHJE-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.8351
PSA	67.43
MR	84.5994
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.22449
PM7_Total_Energy_ev	-4823.14174
PM7_Electronic_Energy_ev	-32849.6748
PM7_Dipole_Debye	7.24226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	335.86
PM7_COSMO_Volue_cubic_ang	375.7
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	2.932335471139615
OPENEYE_Name	~{N}-[(4~{R})-4-(3-methylbut-1-ynyl)-2-oxo-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-6-yl]acetamide
SMILES	C(#CC(C)C)C1(c2cc(ccc2NC(=O)O1)NC(=O)C)C(F)(F)F
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)[C@@](C#CC(C)C)(OC(=O)N2)C(F)(F)F
InChI	1/C16H15F3N2O3/c1-9(2)6-7-15(16(17,18)19)12-8-11(20-10(3)22)4-5-13(12)21-14(23)24-15/h4-5,8-9H,1-3H3,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C16H15F3N2O3/c1-9(2)6-7-15(16(17,18)19)12-8-11(20-10(3)22)4-5-13(12)21-14(23)24-15/h4-5,8-9H,1-3H3,(H,20,22)(H,21,23)/t15-/m1/s1
AuxInfo	1/1/N:13,14,12,4,3,2,1,5,15,10,8,6,7,9,11,16,22,23,24,18,17,20,19,21/E:(1,2)(17,18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s1s6;s10;;;s2s13s14;s11;s7s9;s8s10;d9;d10;s9s11;s16;s16;s16;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;/rC:1.9555,1.2703,0;1.3097,2.0338,0;.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;-1.732,-.0051,0;2.6012,.5067,0;-1.7291,-1.0051,0;1.4276,3.4431,0;-.0995,2.1517,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;-.8675,.4975,0;4.3408,-1.5034,0;-2.5995,.4924,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;-1.2291,-1.0036,0;-2.2291,-1.0065,0;-1.7276,-1.5051,0;1.7505,3.0613,0;1.1047,3.8249,0;1.8094,3.766,0;-.4224,2.5335,0;-.4813,1.8288,0;.2233,1.7699,0;.3412,3.1792,0;2.6038,-2.0045,0;-.869,.9975,0;
Duplicates	CHEMBL111598_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111598_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111598_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111598_s0.sdf