CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104349_s0_t1 (4512)

Formula C₁₈H₁₅F₃N₂O₂

MW 348.33

InChIKey HVSHQYWUWWRBQI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

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 2.89

logP 3.1577

PSA 54.98

MR 85.1667

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.82975

PM7_Total_Energy_ev -4770.75582

PM7_Electronic_Energy_ev -33675.14521

PM7_Dipole_Debye 5.87278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 342.45

PM7_COSMO_Volue_cubic_ang 393.11

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 3.0560034686389175

OPENEYE_Name 3-[(1~{R})-3-cyclopropyl-1-(2-pyridylmethoxy)-1-(trifluoromethyl)prop-2-ynyl]-1~{H}-pyridin-2-one

SMILES C(#CC(c1ccc[nH]c1=O)(C(F)(F)F)OCc2ccccn2)C3CC3

Canonical_SMILES O=c1[nH]cccc1[C@@](C(F)(F)F)(C#CC1CC1)OCc1ccccn1

InChI 1/C18H15F3N2O2/c19-18(20,21)17(9-8-13-6-7-13,15-5-3-11-23-16(15)24)25-12-14-4-1-2-10-22-14/h1-5,10-11,13H,6-7,12H2,(H,23,24)/f/h23H

InChI_3D 1S/C18H15F3N2O2/c19-18(20,21)17(9-8-13-6-7-13,15-5-3-11-23-16(15)24)25-12-14-4-1-2-10-22-14/h1-5,10-11,13H,6-7,12H2,(H,23,24)/t17-/m1/s1

AuxInfo 1/1/N:3,4,5,7,6,13,14,1,2,8,9,16,15,11,10,12,17,18,23,24,25,19,20,21,22/E:(6,7)(19,20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3;s4;d5;d6;d7;s10;;s13;s1s13s14;s11;s2s10;s17;d8s11;s9s12;d12;s16s17;s18;s18;s18;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s20;/rC:5.205,3.9899,0;4.3375,3.4925,0;;-.8675,.4975,0;3.9598,.3925,0;3.4661,1.2622,0;.8675,.4975,0;-.8675,1.5027,0;4.965,.3881,0;3.9674,2.1275,0;.8675,1.5027,0;4.9726,2.1231,0;5.7333,5.4301,0;6.7176,5.2539,0;6.0725,4.4874,0;1.735,2.0001,0;3.47,2.995,0;2.9725,3.8625,0;0,2.0104,0;5.4765,1.2534,0;5.4739,2.9884,0;2.6025,2.4976,0;2.1051,3.3651,0;3.84,4.36,0;2.4751,4.73,0;0,-.5,0;-1.3001,.2469,0;3.7073,-.039,0;2.9661,1.2644,0;1.3001,.2469,0;-1.3012,1.7514,0;5.2118,-.0467,0;5.7348,5.9301,0;5.2406,5.3449,0;7.1502,5.0031,0;6.8897,5.7233,0;6.393,4.1036,0;1.4863,2.4339,0;1.9837,1.5664,0;5.9765,1.2512,0;

Duplicates CHEMBL104349_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104349_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104349_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104349_s0_t1.sdf

Formula	C₁₈H₁₅F₃N₂O₂
MW	348.33
InChIKey	HVSHQYWUWWRBQI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
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	2.89
logP	3.1577
PSA	54.98
MR	85.1667
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.82975
PM7_Total_Energy_ev	-4770.75582
PM7_Electronic_Energy_ev	-33675.14521
PM7_Dipole_Debye	5.87278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	342.45
PM7_COSMO_Volue_cubic_ang	393.11
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	3.0560034686389175
OPENEYE_Name	3-[(1~{R})-3-cyclopropyl-1-(2-pyridylmethoxy)-1-(trifluoromethyl)prop-2-ynyl]-1~{H}-pyridin-2-one
SMILES	C(#CC(c1ccc[nH]c1=O)(C(F)(F)F)OCc2ccccn2)C3CC3
Canonical_SMILES	O=c1[nH]cccc1[C@@](C(F)(F)F)(C#CC1CC1)OCc1ccccn1
InChI	1/C18H15F3N2O2/c19-18(20,21)17(9-8-13-6-7-13,15-5-3-11-23-16(15)24)25-12-14-4-1-2-10-22-14/h1-5,10-11,13H,6-7,12H2,(H,23,24)/f/h23H
InChI_3D	1S/C18H15F3N2O2/c19-18(20,21)17(9-8-13-6-7-13,15-5-3-11-23-16(15)24)25-12-14-4-1-2-10-22-14/h1-5,10-11,13H,6-7,12H2,(H,23,24)/t17-/m1/s1
AuxInfo	1/1/N:3,4,5,7,6,13,14,1,2,8,9,16,15,11,10,12,17,18,23,24,25,19,20,21,22/E:(6,7)(19,20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;s3;s4;d5;d6;d7;s10;;s13;s1s13s14;s11;s2s10;s17;d8s11;s9s12;d12;s16s17;s18;s18;s18;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s20;/rC:5.205,3.9899,0;4.3375,3.4925,0;;-.8675,.4975,0;3.9598,.3925,0;3.4661,1.2622,0;.8675,.4975,0;-.8675,1.5027,0;4.965,.3881,0;3.9674,2.1275,0;.8675,1.5027,0;4.9726,2.1231,0;5.7333,5.4301,0;6.7176,5.2539,0;6.0725,4.4874,0;1.735,2.0001,0;3.47,2.995,0;2.9725,3.8625,0;0,2.0104,0;5.4765,1.2534,0;5.4739,2.9884,0;2.6025,2.4976,0;2.1051,3.3651,0;3.84,4.36,0;2.4751,4.73,0;0,-.5,0;-1.3001,.2469,0;3.7073,-.039,0;2.9661,1.2644,0;1.3001,.2469,0;-1.3012,1.7514,0;5.2118,-.0467,0;5.7348,5.9301,0;5.2406,5.3449,0;7.1502,5.0031,0;6.8897,5.7233,0;6.393,4.1036,0;1.4863,2.4339,0;1.9837,1.5664,0;5.9765,1.2512,0;
Duplicates	CHEMBL104349_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104349_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104349_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104349_s0_t1.sdf