CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111492_s0 (12524)

Formula C₁₆H₁₃F₃N₂O₃

MW 338.29

InChIKey GEXMVGJMVKSGDP-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

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 2.72

logP 3.5891

PSA 67.43

MR 82.4854

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.62192

PM7_Total_Energy_ev -4794.95869

PM7_Electronic_Energy_ev -32092.43172

PM7_Dipole_Debye 6.99809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 332.14

PM7_COSMO_Volue_cubic_ang 366.15

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 2.9734068905902693

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

SMILES C(#CC1(c2cc(ccc2NC(=O)O1)NC(=O)C)C(F)(F)F)C3CC3

Canonical_SMILES CC(=O)Nc1ccc2c(c1)[C@@](C#CC1CC1)(OC(=O)N2)C(F)(F)F

InChI 1/C16H13F3N2O3/c1-9(22)20-11-4-5-13-12(8-11)15(16(17,18)19,24-14(23)21-13)7-6-10-2-3-10/h4-5,8,10H,2-3H2,1H3,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C16H13F3N2O3/c1-9(22)20-11-4-5-13-12(8-11)15(16(17,18)19,24-14(23)21-13)7-6-10-2-3-10/h4-5,8,10H,2-3H2,1H3,(H,20,22)(H,21,23)/t15-/m1/s1

AuxInfo 1/1/N:15,11,12,4,3,1,2,5,10,13,8,6,7,9,14,16,22,23,24,18,17,20,19,21/E:(2,3)(17,18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;;s11;s1s11s12;s2s6;s10;s14;s7s9;s8s10;d9;d10;s9s14;s16;s16;s16;s3;s4;s5;s11;s11;s12;s12;s13;s15;s15;s15;s17;s18;/rC:1.3097,2.0338,0;1.9555,1.2703,0;.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;1.3045,3.5678,0;.3191,3.738,0;.664,2.7974,0;2.6012,.5067,0;-1.7291,-1.0051,0;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;1.4737,4.0383,0;1.7386,3.3196,0;-.1731,3.6499,0;.3175,4.238,0;.2318,2.5461,0;-1.2291,-1.0036,0;-2.2291,-1.0065,0;-1.7276,-1.5051,0;2.6038,-2.0045,0;-.869,.9975,0;

Duplicates CHEMBL111492_s0;CHEMBL3752646

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111492_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111492_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111492_s0.sdf

Formula	C₁₆H₁₃F₃N₂O₃
MW	338.29
InChIKey	GEXMVGJMVKSGDP-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
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	2.72
logP	3.5891
PSA	67.43
MR	82.4854
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.62192
PM7_Total_Energy_ev	-4794.95869
PM7_Electronic_Energy_ev	-32092.43172
PM7_Dipole_Debye	6.99809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	332.14
PM7_COSMO_Volue_cubic_ang	366.15
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	2.9734068905902693
OPENEYE_Name	~{N}-[(4~{R})-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-6-yl]acetamide
SMILES	C(#CC1(c2cc(ccc2NC(=O)O1)NC(=O)C)C(F)(F)F)C3CC3
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)[C@@](C#CC1CC1)(OC(=O)N2)C(F)(F)F
InChI	1/C16H13F3N2O3/c1-9(22)20-11-4-5-13-12(8-11)15(16(17,18)19,24-14(23)21-13)7-6-10-2-3-10/h4-5,8,10H,2-3H2,1H3,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C16H13F3N2O3/c1-9(22)20-11-4-5-13-12(8-11)15(16(17,18)19,24-14(23)21-13)7-6-10-2-3-10/h4-5,8,10H,2-3H2,1H3,(H,20,22)(H,21,23)/t15-/m1/s1
AuxInfo	1/1/N:15,11,12,4,3,1,2,5,10,13,8,6,7,9,14,16,22,23,24,18,17,20,19,21/E:(2,3)(17,18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;;s11;s1s11s12;s2s6;s10;s14;s7s9;s8s10;d9;d10;s9s14;s16;s16;s16;s3;s4;s5;s11;s11;s12;s12;s13;s15;s15;s15;s17;s18;/rC:1.3097,2.0338,0;1.9555,1.2703,0;.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;1.3045,3.5678,0;.3191,3.738,0;.664,2.7974,0;2.6012,.5067,0;-1.7291,-1.0051,0;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;1.4737,4.0383,0;1.7386,3.3196,0;-.1731,3.6499,0;.3175,4.238,0;.2318,2.5461,0;-1.2291,-1.0036,0;-2.2291,-1.0065,0;-1.7276,-1.5051,0;2.6038,-2.0045,0;-.869,.9975,0;
Duplicates	CHEMBL111492_s0;CHEMBL3752646
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111492_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111492_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111492_s0.sdf