CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111001_s0 (11922)

Formula C₁₄H₁₃F₃N₂O₂

MW 298.27

InChIKey MCBQSTBDECWUHM-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.9671

PSA 64.35

MR 74.6911

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.19019

PM7_Total_Energy_ev -4254.73964

PM7_Electronic_Energy_ev -27302.37256

PM7_Dipole_Debye 8.03885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 293.52

PM7_COSMO_Volue_cubic_ang 328.25

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 2.661431175260383

OPENEYE_Name (4~{R})-6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one

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

Canonical_SMILES CC(C#C[C@]1(OC(=O)Nc2c1cc(N)cc2)C(F)(F)F)C

InChI 1/C14H13F3N2O2/c1-8(2)5-6-13(14(15,16)17)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,18H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C14H13F3N2O2/c1-8(2)5-6-13(14(15,16)17)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,18H2,1-2H3,(H,19,20)/t13-/m1/s1

AuxInfo 1/1/N:11,12,4,3,2,1,5,13,8,6,7,9,10,14,19,20,21,16,15,17,18/E:(1,2)(15,16,17)/F:m/E:m/rA:34cCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;;s2s11s12;s10;s7s9;s8;d9;s9s10;s14;s14;s14;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;/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;2.6012,.5067,0;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;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;1.7505,3.0613,0;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;-1.2998,.2462,0;-.869,.9975,0;

Duplicates CHEMBL111001_s0;CHEMBL431821

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111001_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111001_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111001_s0.sdf

Formula	C₁₄H₁₃F₃N₂O₂
MW	298.27
InChIKey	MCBQSTBDECWUHM-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.9671
PSA	64.35
MR	74.6911
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.19019
PM7_Total_Energy_ev	-4254.73964
PM7_Electronic_Energy_ev	-27302.37256
PM7_Dipole_Debye	8.03885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	293.52
PM7_COSMO_Volue_cubic_ang	328.25
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	2.661431175260383
OPENEYE_Name	(4~{R})-6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CC(C)C)C1(c2cc(ccc2NC(=O)O1)N)C(F)(F)F
Canonical_SMILES	CC(C#C[C@]1(OC(=O)Nc2c1cc(N)cc2)C(F)(F)F)C
InChI	1/C14H13F3N2O2/c1-8(2)5-6-13(14(15,16)17)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,18H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C14H13F3N2O2/c1-8(2)5-6-13(14(15,16)17)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,18H2,1-2H3,(H,19,20)/t13-/m1/s1
AuxInfo	1/1/N:11,12,4,3,2,1,5,13,8,6,7,9,10,14,19,20,21,16,15,17,18/E:(1,2)(15,16,17)/F:m/E:m/rA:34cCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;;s2s11s12;s10;s7s9;s8;d9;s9s10;s14;s14;s14;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;/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;2.6012,.5067,0;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;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;1.7505,3.0613,0;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;-1.2998,.2462,0;-.869,.9975,0;
Duplicates	CHEMBL111001_s0;CHEMBL431821
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111001_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111001_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111001_s0.sdf