CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105672_t0 (5886)

Formula C₁₆H₁₅F₃N₂O₄

MW 356.31

InChIKey YTMCTWONBYRCCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 4.0379

PSA 91.48

MR 87.9963

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.54761

PM7_Total_Energy_ev -5114.343

PM7_Electronic_Energy_ev -37117.18667

PM7_Dipole_Debye 7.02217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 318.21

PM7_COSMO_Volue_cubic_ang 378.62

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 3.225537923678597

OPENEYE_Name (~{Z})-[(4~{R})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4~{H}-pyridin-3-ylidene]-methoxy-methanol

SMILES c1ccc(c(c1)C2C(=C(N=C(C2=C(O)OC)C)C)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES CO/C(=C/1C(=NC(=C([C@@H]1c1ccccc1C(F)(F)F)[N](=O)O)C)C)/O

InChI 1/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,22H,1-3H3

InChI_3D 1S/C16H16F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,22H,1-3H3,(H,23,24)/b15-12+/t13-/m1/s1

AuxInfo 1/0/N:14,13,15,1,2,3,4,10,8,5,6,9,12,7,11,16,23,24,25,17,18,21,19,20,22/E:(17,18,19)(23,24)/CRV:21.5/rA:40cCCCCCCCCCCCCCCCCNN+O-OOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;w9;s5s7s9;s8;s10;;s6;s8d10;s7;s18;d18;s11;s11s15;s16;s16;s16;s1;s2;s3;s4;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s21;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.7761,-2.2848,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;3.4648,-.0063,0;-.2084,-2.4604,0;0,2.0104,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7313,-1.0038,0;2.5995,.495,0;-.0328,-3.4449,0;-.384,-1.476,0;-1.1928,-2.636,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9837,1.5664,0;1.4863,2.4339,0;2.1687,2.2489,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;1.298,-1.2531,0;

Duplicates CHEMBL105672_t0;CHEMBL105672_t1;CHEMBL283013_t0;CHEMBL283013_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105672_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105672_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105672_t0.sdf

Formula	C₁₆H₁₅F₃N₂O₄
MW	356.31
InChIKey	YTMCTWONBYRCCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	4.0379
PSA	91.48
MR	87.9963
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.54761
PM7_Total_Energy_ev	-5114.343
PM7_Electronic_Energy_ev	-37117.18667
PM7_Dipole_Debye	7.02217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	318.21
PM7_COSMO_Volue_cubic_ang	378.62
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	3.225537923678597
OPENEYE_Name	(~{Z})-[(4~{R})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4~{H}-pyridin-3-ylidene]-methoxy-methanol
SMILES	c1ccc(c(c1)C2C(=C(N=C(C2=C(O)OC)C)C)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	CO/C(=C/1C(=NC(=C([C@@H]1c1ccccc1C(F)(F)F)[N](=O)O)C)C)/O
InChI	1/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,22H,1-3H3
InChI_3D	1S/C16H16F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,22H,1-3H3,(H,23,24)/b15-12+/t13-/m1/s1
AuxInfo	1/0/N:14,13,15,1,2,3,4,10,8,5,6,9,12,7,11,16,23,24,25,17,18,21,19,20,22/E:(17,18,19)(23,24)/CRV:21.5/rA:40cCCCCCCCCCCCCCCCCNN+O-OOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;w9;s5s7s9;s8;s10;;s6;s8d10;s7;s18;d18;s11;s11s15;s16;s16;s16;s1;s2;s3;s4;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s21;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.7761,-2.2848,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;;-2.3856,2.3732,0;1.735,2.0001,0;3.4648,-.0063,0;-.2084,-2.4604,0;0,2.0104,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7313,-1.0038,0;2.5995,.495,0;-.0328,-3.4449,0;-.384,-1.476,0;-1.1928,-2.636,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9837,1.5664,0;1.4863,2.4339,0;2.1687,2.2489,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;1.298,-1.2531,0;
Duplicates	CHEMBL105672_t0;CHEMBL105672_t1;CHEMBL283013_t0;CHEMBL283013_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105672_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105672_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105672_t0.sdf