CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101701 (1829)

Formula C₁₃H₁₁F₃N₂O₂

MW 284.24

InChIKey BQUZOZSWZGUOGM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 4

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 2.54

logP 3.7211

PSA 64.35

MR 69.8841

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.48951

PM7_Total_Energy_ev -4104.75682

PM7_Electronic_Energy_ev -25295.74603

PM7_Dipole_Debye 8.03256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 276.73

PM7_COSMO_Volue_cubic_ang 304.94

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 2.674074074074074

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

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

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

InChI 1/C13H11F3N2O2/c1-2-3-6-12(13(14,15)16)9-7-8(17)4-5-10(9)18-11(19)20-12/h4-5,7H,2,17H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C13H11F3N2O2/c1-2-3-6-12(13(14,15)16)9-7-8(17)4-5-10(9)18-11(19)20-12/h4-5,7H,2,17H2,1H3,(H,18,19)/t12-/m0/s1

AuxInfo 1/1/N:11,12,2,4,3,1,5,8,6,7,9,10,13,18,19,20,15,14,16,17/E:(14,15,16)/F:m/E:m/rA:31cCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;s2s11;s10;s7s9;s8;d9;s9s10;s13;s13;s13;s3;s4;s5;s11;s11;s11;s12;s12;s14;s15;s15;/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;.0183,3.561,0;.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;.4001,3.8838,0;-.3635,3.2381,0;-.3046,3.9428,0;1.0458,3.1203,0;.2822,2.4745,0;2.6038,-2.0045,0;-1.2998,.2462,0;-.869,.9975,0;

Duplicates CHEMBL101701;CHEMBL321484_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101701.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101701.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101701.sdf

Formula	C₁₃H₁₁F₃N₂O₂
MW	284.24
InChIKey	BQUZOZSWZGUOGM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	4
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	2.54
logP	3.7211
PSA	64.35
MR	69.8841
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.48951
PM7_Total_Energy_ev	-4104.75682
PM7_Electronic_Energy_ev	-25295.74603
PM7_Dipole_Debye	8.03256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	276.73
PM7_COSMO_Volue_cubic_ang	304.94
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	2.674074074074074
OPENEYE_Name	(4~{S})-6-amino-4-but-1-ynyl-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CCC)C1(c2cc(ccc2NC(=O)O1)N)C(F)(F)F
Canonical_SMILES	CCC#C[C@@]1(OC(=O)Nc2c1cc(N)cc2)C(F)(F)F
InChI	1/C13H11F3N2O2/c1-2-3-6-12(13(14,15)16)9-7-8(17)4-5-10(9)18-11(19)20-12/h4-5,7H,2,17H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C13H11F3N2O2/c1-2-3-6-12(13(14,15)16)9-7-8(17)4-5-10(9)18-11(19)20-12/h4-5,7H,2,17H2,1H3,(H,18,19)/t12-/m0/s1
AuxInfo	1/1/N:11,12,2,4,3,1,5,8,6,7,9,10,13,18,19,20,15,14,16,17/E:(14,15,16)/F:m/E:m/rA:31cCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHH/rB:t1;;d3;;s5;s3d6;s4d5;;s1s6;;s2s11;s10;s7s9;s8;d9;s9s10;s13;s13;s13;s3;s4;s5;s11;s11;s11;s12;s12;s14;s15;s15;/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;.0183,3.561,0;.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;.4001,3.8838,0;-.3635,3.2381,0;-.3046,3.9428,0;1.0458,3.1203,0;.2822,2.4745,0;2.6038,-2.0045,0;-1.2998,.2462,0;-.869,.9975,0;
Duplicates	CHEMBL101701;CHEMBL321484_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101701.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101701.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101701.sdf