CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100797 (839)

Formula C₁₅H₁₅F₃N₂O₂

MW 312.3

InChIKey ZLKKLGIODOFFCC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.9184

PSA 50.36

MR 79.5924

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.90089

PM7_Total_Energy_ev -4404.41395

PM7_Electronic_Energy_ev -29380.13387

PM7_Dipole_Debye 8.19724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.19

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 312.62

PM7_COSMO_Volue_cubic_ang 349.98

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.19

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 2.5149235537190084

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

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

Canonical_SMILES CNc1ccc2c(c1)[C@](C#CC(C)C)(OC(=O)N2)C(F)(F)F

InChI 1/C15H15F3N2O2/c1-9(2)6-7-14(15(16,17)18)11-8-10(19-3)4-5-12(11)20-13(21)22-14/h4-5,8-9,19H,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H15F3N2O2/c1-9(2)6-7-14(15(16,17)18)11-8-10(19-3)4-5-12(11)20-13(21)22-14/h4-5,8-9,19H,1-3H3,(H,20,21)/t14-/m0/s1

AuxInfo 1/1/N:11,12,13,4,3,2,1,5,14,8,6,7,9,10,15,20,21,22,17,16,18,19/E:(1,2)(16,17,18)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;;;s2s11s12;s10;s7s9;s8s13;d9;s9s10;s15;s15;s15;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;/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;-2.3827,.368,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;-1.5181,.8705,0;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;-2.6339,.8003,0;-2.1314,-.0643,0;-2.8149,.1167,0;.3412,3.1792,0;2.6038,-2.0045,0;-1.5196,1.3705,0;

Duplicates CHEMBL100797;CHEMBL323413_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100797.sdf

Formula	C₁₅H₁₅F₃N₂O₂
MW	312.3
InChIKey	ZLKKLGIODOFFCC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.9184
PSA	50.36
MR	79.5924
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.90089
PM7_Total_Energy_ev	-4404.41395
PM7_Electronic_Energy_ev	-29380.13387
PM7_Dipole_Debye	8.19724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.19
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	312.62
PM7_COSMO_Volue_cubic_ang	349.98
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.19
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	2.5149235537190084
OPENEYE_Name	(4~{S})-6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CC(C)C)C1(c2cc(ccc2NC(=O)O1)NC)C(F)(F)F
Canonical_SMILES	CNc1ccc2c(c1)[C@](C#CC(C)C)(OC(=O)N2)C(F)(F)F
InChI	1/C15H15F3N2O2/c1-9(2)6-7-14(15(16,17)18)11-8-10(19-3)4-5-12(11)20-13(21)22-14/h4-5,8-9,19H,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H15F3N2O2/c1-9(2)6-7-14(15(16,17)18)11-8-10(19-3)4-5-12(11)20-13(21)22-14/h4-5,8-9,19H,1-3H3,(H,20,21)/t14-/m0/s1
AuxInfo	1/1/N:11,12,13,4,3,2,1,5,14,8,6,7,9,10,15,20,21,22,17,16,18,19/E:(1,2)(16,17,18)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;;;s2s11s12;s10;s7s9;s8s13;d9;s9s10;s15;s15;s15;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;/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;-2.3827,.368,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;-1.5181,.8705,0;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;-2.6339,.8003,0;-2.1314,-.0643,0;-2.8149,.1167,0;.3412,3.1792,0;2.6038,-2.0045,0;-1.5196,1.3705,0;
Duplicates	CHEMBL100797;CHEMBL323413_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100797.sdf