CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112351_s0_t0 (13529)

Formula C₁₀H₉F₃N₂O₂

MW 246.19

InChIKey AZEWYBRFBDWZGW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.9148

PSA 61.69

MR 58.0232

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.57522

PM7_Total_Energy_ev -3707.42699

PM7_Electronic_Energy_ev -19666.59991

PM7_Dipole_Debye 2.41936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.389

PM7_LUMO_Energy_ev -1.573

PM7_COSMO_Area_square_ang 237.46

PM7_COSMO_Volue_cubic_ang 254.92

PM7_Electron_Affinity_ev 1.573

PM7_Ionization_Energy_ev 10.389

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -5.981

PM7_Electronigativity_ev 5.981

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 4.057663452813067

OPENEYE_Name (3~{S})-7-nitro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

SMILES c1cc(cc2c1CC(NC2)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)CN[C@@H](C2)C(F)(F)F

InChI 1/C10H9F3N2O2/c11-10(12,13)9-4-6-1-2-8(15(16)17)3-7(6)5-14-9/h1-3,9,14H,4-5H2

InChI_3D 1S/C10H10F3N2O2/c11-10(12,13)9-4-6-1-2-8(15(16)17)3-7(6)5-14-9/h1-3,9,14H,4-5H2,(H,16,17)/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,7,8,4,5,6,9,10,15,16,17,11,12,13,14/E:(11,12,13)(16,17)/CRV:15.5/rA:26cCCCCCCCCCCNN+O-OFFFHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s9;s8s9;s6;s12;d12;s10;s10;s10;s1;s2;s3;s7;s7;s8;s8;s9;s11;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;3.4848,1.0014,0;-.8675,1.5063,0;-1.732,1.0038,0;-.8705,2.5063,0;5.0369,1.2734,0;5.374,-.698,0;6.1912,.4562,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;3.9191,1.2491,0;

Duplicates CHEMBL112351_s0_t0;CHEMBL112351_s0_t1;CHEMBL342322_t0;CHEMBL342322_t1;CHEMBL359205_t0;CHEMBL359205_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112351_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112351_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112351_s0_t0.sdf

Formula	C₁₀H₉F₃N₂O₂
MW	246.19
InChIKey	AZEWYBRFBDWZGW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.9148
PSA	61.69
MR	58.0232
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.57522
PM7_Total_Energy_ev	-3707.42699
PM7_Electronic_Energy_ev	-19666.59991
PM7_Dipole_Debye	2.41936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.389
PM7_LUMO_Energy_ev	-1.573
PM7_COSMO_Area_square_ang	237.46
PM7_COSMO_Volue_cubic_ang	254.92
PM7_Electron_Affinity_ev	1.573
PM7_Ionization_Energy_ev	10.389
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-5.981
PM7_Electronigativity_ev	5.981
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	4.057663452813067
OPENEYE_Name	(3~{S})-7-nitro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILES	c1cc(cc2c1CC(NC2)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)CN[C@@H](C2)C(F)(F)F
InChI	1/C10H9F3N2O2/c11-10(12,13)9-4-6-1-2-8(15(16)17)3-7(6)5-14-9/h1-3,9,14H,4-5H2
InChI_3D	1S/C10H10F3N2O2/c11-10(12,13)9-4-6-1-2-8(15(16)17)3-7(6)5-14-9/h1-3,9,14H,4-5H2,(H,16,17)/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,7,8,4,5,6,9,10,15,16,17,11,12,13,14/E:(11,12,13)(16,17)/CRV:15.5/rA:26cCCCCCCCCCCNN+O-OFFFHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s9;s8s9;s6;s12;d12;s10;s10;s10;s1;s2;s3;s7;s7;s8;s8;s9;s11;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2055,.2877,0;3.4848,1.0014,0;-.8675,1.5063,0;-1.732,1.0038,0;-.8705,2.5063,0;5.0369,1.2734,0;5.374,-.698,0;6.1912,.4562,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;3.9191,1.2491,0;
Duplicates	CHEMBL112351_s0_t0;CHEMBL112351_s0_t1;CHEMBL342322_t0;CHEMBL342322_t1;CHEMBL359205_t0;CHEMBL359205_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112351_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112351_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112351_s0_t0.sdf