CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106997_s0_t0 (7429)

Formula C₁₈H₁₅F₃N₂O₂

MW 348.33

InChIKey DPMJDHCVDUDNHY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.57

PSA 55.24

MR 84.364

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.74671

PM7_Total_Energy_ev -4770.56653

PM7_Electronic_Energy_ev -33725.71847

PM7_Dipole_Debye 4.43651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 343.15

PM7_COSMO_Volue_cubic_ang 393.82

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 3.2058632696740204

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

SMILES C(#CC(c1cccnc1O)(C(F)(F)F)OCc2cccnc2)C3CC3

Canonical_SMILES Oc1ncccc1[C@](C(F)(F)F)(OCc1cccnc1)C#CC1CC1

InChI 1/C18H15F3N2O2/c19-18(20,21)17(8-7-13-5-6-13,15-4-2-10-23-16(15)24)25-12-14-3-1-9-22-11-14/h1-4,9-11,13H,5-6,12H2,(H,23,24)/f/h24H

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

AuxInfo 1/1/N:3,4,5,6,13,14,1,2,7,8,9,16,15,10,11,12,17,18,23,24,25,19,20,21,22/E:(5,6)(19,20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;;s5d9;s6;d11;;s13;s1s13s14;s10;s2s11;s17;d7s9;d8s12;s12;s16s17;s18;s18;s18;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s21;/rC:5.194,-2.0088,0;4.3287,-1.5075,0;-.8675,.4975,0;1.4571,-2.7347,0;;1.9621,-1.8716,0;-.8675,1.5027,0;1.9571,-3.6067,0;.8675,1.5027,0;.8675,.4975,0;2.9621,-1.8716,0;3.4622,-2.7435,0;6.705,-1.7439,0;7.046,-2.684,0;6.0593,-2.51,0;1.7328,-.0038,0;3.4634,-1.0063,0;3.9647,-.141,0;0,2.0104,0;2.9623,-3.6155,0;4.4622,-2.7435,0;2.5981,-.505,0;3.0994,.3603,0;4.83,-.6422,0;4.4659,.7243,0;-1.3001,.2469,0;.9571,-2.7325,0;0,-.5,0;1.7134,-1.4378,0;-1.3012,1.7514,0;1.7046,-4.0382,0;1.3012,1.7514,0;7.1383,-1.4946,0;6.3843,-1.3603,0;7.0458,-3.184,0;7.5384,-2.5975,0;5.8879,-2.9798,0;1.9834,.4289,0;1.4822,-.4364,0;4.7122,-3.1765,0;

Duplicates CHEMBL106997_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106997_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106997_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106997_s0_t0.sdf

Formula	C₁₈H₁₅F₃N₂O₂
MW	348.33
InChIKey	DPMJDHCVDUDNHY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.57
PSA	55.24
MR	84.364
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.74671
PM7_Total_Energy_ev	-4770.56653
PM7_Electronic_Energy_ev	-33725.71847
PM7_Dipole_Debye	4.43651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	343.15
PM7_COSMO_Volue_cubic_ang	393.82
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	3.2058632696740204
OPENEYE_Name	3-[(1~{R})-3-cyclopropyl-1-(3-pyridylmethoxy)-1-(trifluoromethyl)prop-2-ynyl]pyridin-2-ol
SMILES	C(#CC(c1cccnc1O)(C(F)(F)F)OCc2cccnc2)C3CC3
Canonical_SMILES	Oc1ncccc1[C@](C(F)(F)F)(OCc1cccnc1)C#CC1CC1
InChI	1/C18H15F3N2O2/c19-18(20,21)17(8-7-13-5-6-13,15-4-2-10-23-16(15)24)25-12-14-3-1-9-22-11-14/h1-4,9-11,13H,5-6,12H2,(H,23,24)/f/h24H
InChI_3D	1S/C18H15F3N2O2/c19-18(20,21)17(8-7-13-5-6-13,15-4-2-10-23-16(15)24)25-12-14-3-1-9-22-11-14/h1-4,9-11,13H,5-6,12H2,(H,23,24)/t17-/m1/s1
AuxInfo	1/1/N:3,4,5,6,13,14,1,2,7,8,9,16,15,10,11,12,17,18,23,24,25,19,20,21,22/E:(5,6)(19,20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;s4;;s5d9;s6;d11;;s13;s1s13s14;s10;s2s11;s17;d7s9;d8s12;s12;s16s17;s18;s18;s18;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s21;/rC:5.194,-2.0088,0;4.3287,-1.5075,0;-.8675,.4975,0;1.4571,-2.7347,0;;1.9621,-1.8716,0;-.8675,1.5027,0;1.9571,-3.6067,0;.8675,1.5027,0;.8675,.4975,0;2.9621,-1.8716,0;3.4622,-2.7435,0;6.705,-1.7439,0;7.046,-2.684,0;6.0593,-2.51,0;1.7328,-.0038,0;3.4634,-1.0063,0;3.9647,-.141,0;0,2.0104,0;2.9623,-3.6155,0;4.4622,-2.7435,0;2.5981,-.505,0;3.0994,.3603,0;4.83,-.6422,0;4.4659,.7243,0;-1.3001,.2469,0;.9571,-2.7325,0;0,-.5,0;1.7134,-1.4378,0;-1.3012,1.7514,0;1.7046,-4.0382,0;1.3012,1.7514,0;7.1383,-1.4946,0;6.3843,-1.3603,0;7.0458,-3.184,0;7.5384,-2.5975,0;5.8879,-2.9798,0;1.9834,.4289,0;1.4822,-.4364,0;4.7122,-3.1765,0;
Duplicates	CHEMBL106997_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106997_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106997_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106997_s0_t0.sdf