CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103395 (3502)

Formula C₁₄H₁₁F₃N₂O₂

MW 296.25

InChIKey VDIITAKKODSJCW-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

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 2.59

logP 3.7211

PSA 64.35

MR 72.5771

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.45447

PM7_Total_Energy_ev -4226.54489

PM7_Electronic_Energy_ev -26653.59996

PM7_Dipole_Debye 8.00997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 287.31

PM7_COSMO_Volue_cubic_ang 320.48

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.7152284316250324

OPENEYE_Name (4~{S})-6-amino-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one

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

Canonical_SMILES FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(N)cc2)(F)F

InChI 1/C14H11F3N2O2/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,1-2,18H2,(H,19,20)/f/h19H

InChI_3D 1S/C14H11F3N2O2/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,1-2,18H2,(H,19,20)/t13-/m0/s1

AuxInfo 1/1/N:10,11,4,3,1,2,5,12,8,6,7,9,13,14,19,20,21,16,15,17,18/E:(1,2)(15,16,17)/F:m/E:m/rA:32cCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s1s10s11;s2s6;s13;s7s9;s8;d9;s9s13;s14;s14;s14;s3;s4;s5;s10;s10;s11;s11;s12;s15;s16;s16;/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;1.3045,3.5678,0;.3191,3.738,0;.664,2.7974,0;2.6012,.5067,0;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;1.4737,4.0383,0;1.7386,3.3196,0;-.1731,3.6499,0;.3175,4.238,0;.2318,2.5461,0;2.6038,-2.0045,0;-1.2998,.2462,0;-.869,.9975,0;

Duplicates CHEMBL103395;CHEMBL111413_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103395.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103395.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103395.sdf

Formula	C₁₄H₁₁F₃N₂O₂
MW	296.25
InChIKey	VDIITAKKODSJCW-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
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	2.59
logP	3.7211
PSA	64.35
MR	72.5771
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.45447
PM7_Total_Energy_ev	-4226.54489
PM7_Electronic_Energy_ev	-26653.59996
PM7_Dipole_Debye	8.00997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	287.31
PM7_COSMO_Volue_cubic_ang	320.48
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.7152284316250324
OPENEYE_Name	(4~{S})-6-amino-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CC1(c2cc(ccc2NC(=O)O1)N)C(F)(F)F)C3CC3
Canonical_SMILES	FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(N)cc2)(F)F
InChI	1/C14H11F3N2O2/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,1-2,18H2,(H,19,20)/f/h19H
InChI_3D	1S/C14H11F3N2O2/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,1-2,18H2,(H,19,20)/t13-/m0/s1
AuxInfo	1/1/N:10,11,4,3,1,2,5,12,8,6,7,9,13,14,19,20,21,16,15,17,18/E:(1,2)(15,16,17)/F:m/E:m/rA:32cCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;;s10;s1s10s11;s2s6;s13;s7s9;s8;d9;s9s13;s14;s14;s14;s3;s4;s5;s10;s10;s11;s11;s12;s15;s16;s16;/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;1.3045,3.5678,0;.3191,3.738,0;.664,2.7974,0;2.6012,.5067,0;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;1.4737,4.0383,0;1.7386,3.3196,0;-.1731,3.6499,0;.3175,4.238,0;.2318,2.5461,0;2.6038,-2.0045,0;-1.2998,.2462,0;-.869,.9975,0;
Duplicates	CHEMBL103395;CHEMBL111413_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103395.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103395.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103395.sdf