CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100247 (269)

Formula C₁₄H₁₁F₄NO₂

MW 301.25

InChIKey BRHWWFTUZNKUAE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.0869

PSA 38.33

MR 70.2447

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.54455

PM7_Total_Energy_ev -4507.05635

PM7_Electronic_Energy_ev -27697.78616

PM7_Dipole_Debye 5.47227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 289.22

PM7_COSMO_Volue_cubic_ang 317.75

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -5.344

PM7_Electronigativity_ev 5.344

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 3.2653025383032244

OPENEYE_Name (4~{S})-5-fluoro-4-pent-1-ynyl-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one

SMILES C(#CCCC)C1(c2c(cccc2F)NC(=O)O1)C(F)(F)F

Canonical_SMILES CCCC#C[C@@]1(OC(=O)Nc2c1c(F)ccc2)C(F)(F)F

InChI 1/C14H11F4NO2/c1-2-3-4-8-13(14(16,17)18)11-9(15)6-5-7-10(11)19-12(20)21-13/h5-7H,2-3H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C14H11F4NO2/c1-2-3-4-8-13(14(16,17)18)11-9(15)6-5-7-10(11)19-12(20)21-13/h5-7H,2-3H2,1H3,(H,19,20)/t13-/m0/s1

AuxInfo 1/1/N:11,13,12,2,3,5,4,1,8,7,6,9,10,14,18,19,20,21,15,16,17/E:(16,17,18)/F:m/E:m/rA:32cCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHH/rB:t1;;d3;s3;;s4d6;d5s6;;s1s6;;s2;s11s12;s10;s7s9;d9;s9s10;s8;s14;s14;s14;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s15;/rC:1.9555,1.2703,0;1.3097,2.0338,0;0,-1.0056,0;.8679,-1.5033,0;;1.7358,0,0;1.7371,-1.0056,0;.8679,.5079,0;3.4748,-1.0033,0;2.6012,.5067,0;-.6274,4.3245,0;.664,2.7974,0;.0183,3.561,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.8679,1.5079,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.4326,-1.2562,0;.8677,-2.0033,0;-.4337,.2487,0;-1.0092,4.0017,0;-.2456,4.6474,0;-.9503,4.7063,0;.2822,2.4745,0;1.0458,3.1203,0;.4001,3.8838,0;-.3635,3.2381,0;2.6038,-2.0045,0;

Duplicates CHEMBL100247;CHEMBL108750_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100247.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100247.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100247.sdf

Formula	C₁₄H₁₁F₄NO₂
MW	301.25
InChIKey	BRHWWFTUZNKUAE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.0869
PSA	38.33
MR	70.2447
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.54455
PM7_Total_Energy_ev	-4507.05635
PM7_Electronic_Energy_ev	-27697.78616
PM7_Dipole_Debye	5.47227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	289.22
PM7_COSMO_Volue_cubic_ang	317.75
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-5.344
PM7_Electronigativity_ev	5.344
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	3.2653025383032244
OPENEYE_Name	(4~{S})-5-fluoro-4-pent-1-ynyl-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CCCC)C1(c2c(cccc2F)NC(=O)O1)C(F)(F)F
Canonical_SMILES	CCCC#C[C@@]1(OC(=O)Nc2c1c(F)ccc2)C(F)(F)F
InChI	1/C14H11F4NO2/c1-2-3-4-8-13(14(16,17)18)11-9(15)6-5-7-10(11)19-12(20)21-13/h5-7H,2-3H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C14H11F4NO2/c1-2-3-4-8-13(14(16,17)18)11-9(15)6-5-7-10(11)19-12(20)21-13/h5-7H,2-3H2,1H3,(H,19,20)/t13-/m0/s1
AuxInfo	1/1/N:11,13,12,2,3,5,4,1,8,7,6,9,10,14,18,19,20,21,15,16,17/E:(16,17,18)/F:m/E:m/rA:32cCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHH/rB:t1;;d3;s3;;s4d6;d5s6;;s1s6;;s2;s11s12;s10;s7s9;d9;s9s10;s8;s14;s14;s14;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s15;/rC:1.9555,1.2703,0;1.3097,2.0338,0;0,-1.0056,0;.8679,-1.5033,0;;1.7358,0,0;1.7371,-1.0056,0;.8679,.5079,0;3.4748,-1.0033,0;2.6012,.5067,0;-.6274,4.3245,0;.664,2.7974,0;.0183,3.561,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.8679,1.5079,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.4326,-1.2562,0;.8677,-2.0033,0;-.4337,.2487,0;-1.0092,4.0017,0;-.2456,4.6474,0;-.9503,4.7063,0;.2822,2.4745,0;1.0458,3.1203,0;.4001,3.8838,0;-.3635,3.2381,0;2.6038,-2.0045,0;
Duplicates	CHEMBL100247;CHEMBL108750_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100247.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100247.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100247.sdf