CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199538 (2542516)

Formula C₁₄H₁₂F₃NO

MW 267.25

InChIKey MEYGWKXBLNVWIP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.463

PSA 35.25

MR 65.6384

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.06685

PM7_Total_Energy_ev -3759.05009

PM7_Electronic_Energy_ev -20903.27043

PM7_Dipole_Debye 3.83524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 284.66

PM7_COSMO_Volue_cubic_ang 299.64

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -5.3235

PM7_Electronigativity_ev 5.3235

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 3.214935025524674

OPENEYE_Name ~{O}-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]hydroxylamine

SMILES c1cc(cc(c1)CON)c2ccc(cc2)C(F)(F)F

Canonical_SMILES NOCc1cccc(c1)c1ccc(cc1)C(F)(F)F

InChI 1/C14H12F3NO/c15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-19-18/h1-8H,9,18H2

InChI_3D 1S/C14H12F3NO/c15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-19-18/h1-8H,9,18H2

AuxInfo 1/0/N:1,5,2,3,4,6,7,8,13,12,9,10,11,14,17,18,19,15,16/E:(4,5)(6,7)(15,16,17)/rA:31nCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8s9;s6d7;d5s8;s12;s11;;s13s15;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s15;s15;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;-.8675,1.5027,0;3.4679,-.0063,0;2.5982,-1.5076,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;0,3.0104,0;4.3377,-1.5127,0;-.866,4.5104,0;0,4.0104,0;4.839,-.6474,0;3.8364,-2.378,0;5.203,-2.014,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;-1.3012,1.7514,0;3.9006,.2443,0;2.596,-2.0076,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.299,4.2604,0;-.866,5.0104,0;

Duplicates CHEMBL5199538

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199538.sdf

Formula	C₁₄H₁₂F₃NO
MW	267.25
InChIKey	MEYGWKXBLNVWIP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.463
PSA	35.25
MR	65.6384
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.06685
PM7_Total_Energy_ev	-3759.05009
PM7_Electronic_Energy_ev	-20903.27043
PM7_Dipole_Debye	3.83524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	284.66
PM7_COSMO_Volue_cubic_ang	299.64
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-5.3235
PM7_Electronigativity_ev	5.3235
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	3.214935025524674
OPENEYE_Name	~{O}-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]hydroxylamine
SMILES	c1cc(cc(c1)CON)c2ccc(cc2)C(F)(F)F
Canonical_SMILES	NOCc1cccc(c1)c1ccc(cc1)C(F)(F)F
InChI	1/C14H12F3NO/c15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-19-18/h1-8H,9,18H2
InChI_3D	1S/C14H12F3NO/c15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-19-18/h1-8H,9,18H2
AuxInfo	1/0/N:1,5,2,3,4,6,7,8,13,12,9,10,11,14,17,18,19,15,16/E:(4,5)(6,7)(15,16,17)/rA:31nCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8s9;s6d7;d5s8;s12;s11;;s13s15;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s15;s15;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;-.8675,1.5027,0;3.4679,-.0063,0;2.5982,-1.5076,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;0,3.0104,0;4.3377,-1.5127,0;-.866,4.5104,0;0,4.0104,0;4.839,-.6474,0;3.8364,-2.378,0;5.203,-2.014,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;-1.3012,1.7514,0;3.9006,.2443,0;2.596,-2.0076,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.299,4.2604,0;-.866,5.0104,0;
Duplicates	CHEMBL5199538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199538.sdf