CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101024 (1086)

Formula C₁₄H₁₀F₃NO₂

MW 281.24

InChIKey PMAKZVLAJFKTHQ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 2

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 3.36

logP 3.5577

PSA 38.33

MR 68.1727

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.38951

PM7_Total_Energy_ev -4026.70766

PM7_Electronic_Energy_ev -24537.60685

PM7_Dipole_Debye 5.89481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 273.69

PM7_COSMO_Volue_cubic_ang 304.76

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 3.016887056128293

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

SMILES C(#CC1(c2ccccc2NC(=O)O1)C(F)(F)F)C3CC3

Canonical_SMILES O=C1Nc2ccccc2[C@@](O1)(C#CC1CC1)C(F)(F)F

InChI 1/C14H10F3NO2/c15-14(16,17)13(8-7-9-5-6-9)10-3-1-2-4-11(10)18-12(19)20-13/h1-4,9H,5-6H2,(H,18,19)/f/h18H

InChI_3D 1S/C14H10F3NO2/c15-14(16,17)13(8-7-9-5-6-9)10-3-1-2-4-11(10)18-12(19)20-13/h1-4,9H,5-6H2,(H,18,19)/t13-/m0/s1

AuxInfo 1/1/N:3,4,5,6,10,11,1,2,12,7,8,9,13,14,18,19,20,15,16,17/E:(5,6)(15,16,17)/F:m/E:m/rA:30cCCCCCCCCCCCCCCNOOFFFHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s1s10s11;s2s7;s13;s8s9;d9;s9s13;s14;s14;s14;s3;s4;s5;s6;s10;s10;s11;s11;s12;s15;/rC:1.3097,2.0338,0;1.9555,1.2703,0;;0,-1.0056,0;.8679,.5079,0;.8679,-1.5033,0;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;4.3408,-1.5034,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.4337,.2487,0;-.4326,-1.2562,0;.8679,1.0079,0;.8677,-2.0033,0;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;

Duplicates CHEMBL101024;CHEMBL316083_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101024.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101024.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101024.sdf

Formula	C₁₄H₁₀F₃NO₂
MW	281.24
InChIKey	PMAKZVLAJFKTHQ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	2
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	3.36
logP	3.5577
PSA	38.33
MR	68.1727
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.38951
PM7_Total_Energy_ev	-4026.70766
PM7_Electronic_Energy_ev	-24537.60685
PM7_Dipole_Debye	5.89481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	273.69
PM7_COSMO_Volue_cubic_ang	304.76
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	3.016887056128293
OPENEYE_Name	(4~{S})-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CC1(c2ccccc2NC(=O)O1)C(F)(F)F)C3CC3
Canonical_SMILES	O=C1Nc2ccccc2[C@@](O1)(C#CC1CC1)C(F)(F)F
InChI	1/C14H10F3NO2/c15-14(16,17)13(8-7-9-5-6-9)10-3-1-2-4-11(10)18-12(19)20-13/h1-4,9H,5-6H2,(H,18,19)/f/h18H
InChI_3D	1S/C14H10F3NO2/c15-14(16,17)13(8-7-9-5-6-9)10-3-1-2-4-11(10)18-12(19)20-13/h1-4,9H,5-6H2,(H,18,19)/t13-/m0/s1
AuxInfo	1/1/N:3,4,5,6,10,11,1,2,12,7,8,9,13,14,18,19,20,15,16,17/E:(5,6)(15,16,17)/F:m/E:m/rA:30cCCCCCCCCCCCCCCNOOFFFHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s1s10s11;s2s7;s13;s8s9;d9;s9s13;s14;s14;s14;s3;s4;s5;s6;s10;s10;s11;s11;s12;s15;/rC:1.3097,2.0338,0;1.9555,1.2703,0;;0,-1.0056,0;.8679,.5079,0;.8679,-1.5033,0;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;4.3408,-1.5034,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.4337,.2487,0;-.4326,-1.2562,0;.8679,1.0079,0;.8677,-2.0033,0;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;
Duplicates	CHEMBL101024;CHEMBL316083_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101024.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101024.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101024.sdf