CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107946_s0_t0 (8505)

Formula C₁₈H₁₅F₃N₂O₂

MW 348.33

InChIKey INJQBPWBVJPBDU-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 -91.98895

PM7_Total_Energy_ev -4770.57823

PM7_Electronic_Energy_ev -33707.65417

PM7_Dipole_Debye 6.68932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.064

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 343.78

PM7_COSMO_Volue_cubic_ang 393.85

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 10.064

PM7_Energy_Gap_ev 9.198

PM7_Global_Hardness_ev 4.599

PM7_Global_Softness_ev 0.21743857360295715

PM7_Chemical_Potential_ev -5.465

PM7_Electronigativity_ev 5.465

PM7_Back_Donation_Energy_ev -1.14975

PM7_Electrophilicity_ev 3.2470346814524897

OPENEYE_Name 3-[(1~{R})-3-cyclopropyl-1-(4-pyridylmethoxy)-1-(trifluoromethyl)prop-2-ynyl]pyridin-2-ol

SMILES C(#CC(c1cccnc1O)(C(F)(F)F)OCc2ccncc2)C3CC3

Canonical_SMILES Oc1ncccc1[C@@](C(F)(F)F)(C#CC1CC1)OCc1ccncc1

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

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

AuxInfo 1/1/N:3,4,13,14,1,5,6,2,7,8,9,16,15,11,10,12,17,18,23,24,25,19,20,21,22/E:(3,4)(6,7)(10,11)(19,20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;d5;s6;s4;s5d6;d10;;s13;s1s13s14;s11;s2s10;s17;s8d9;d7s12;s12;s16s17;s18;s18;s18;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s21;/rC:2.7353,1.7268,0;2.2341,.8615,0;-.8675,.4975,0;;-.771,-2.5953,0;.7303,-3.465,0;-.8675,1.5027,0;-1.2749,-3.4651,0;.2264,-4.3348,0;.8675,.4975,0;.229,-2.5997,0;.8675,1.5027,0;4.1778,2.2488,0;4.0059,3.2339,0;3.2366,2.5921,0;.7303,-1.7344,0;1.7328,-.0038,0;2.5981,-.505,0;-.7787,-4.3393,0;0,2.0104,0;1.735,2.0001,0;1.2315,-.8691,0;2.0968,-1.3703,0;3.0994,.3603,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;-1.0197,-2.1616,0;1.2303,-3.465,0;-1.3012,1.7514,0;-1.7748,-3.4629,0;.4771,-4.7674,0;4.6778,2.2481,0;4.0904,1.7565,0;3.757,3.6676,0;4.4761,3.4039,0;2.8542,2.9144,0;1.1629,-1.985,0;.2976,-1.4837,0;1.7365,2.5001,0;

Duplicates CHEMBL107946_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107946_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107946_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107946_s0_t0.sdf

Formula	C₁₈H₁₅F₃N₂O₂
MW	348.33
InChIKey	INJQBPWBVJPBDU-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	-91.98895
PM7_Total_Energy_ev	-4770.57823
PM7_Electronic_Energy_ev	-33707.65417
PM7_Dipole_Debye	6.68932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.064
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	343.78
PM7_COSMO_Volue_cubic_ang	393.85
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	10.064
PM7_Energy_Gap_ev	9.198
PM7_Global_Hardness_ev	4.599
PM7_Global_Softness_ev	0.21743857360295715
PM7_Chemical_Potential_ev	-5.465
PM7_Electronigativity_ev	5.465
PM7_Back_Donation_Energy_ev	-1.14975
PM7_Electrophilicity_ev	3.2470346814524897
OPENEYE_Name	3-[(1~{R})-3-cyclopropyl-1-(4-pyridylmethoxy)-1-(trifluoromethyl)prop-2-ynyl]pyridin-2-ol
SMILES	C(#CC(c1cccnc1O)(C(F)(F)F)OCc2ccncc2)C3CC3
Canonical_SMILES	Oc1ncccc1[C@@](C(F)(F)F)(C#CC1CC1)OCc1ccncc1
InChI	1/C18H15F3N2O2/c19-18(20,21)17(8-5-13-3-4-13,15-2-1-9-23-16(15)24)25-12-14-6-10-22-11-7-14/h1-2,6-7,9-11,13H,3-4,12H2,(H,23,24)/f/h24H
InChI_3D	1S/C18H15F3N2O2/c19-18(20,21)17(8-5-13-3-4-13,15-2-1-9-23-16(15)24)25-12-14-6-10-22-11-7-14/h1-2,6-7,9-11,13H,3-4,12H2,(H,23,24)/t17-/m1/s1
AuxInfo	1/1/N:3,4,13,14,1,5,6,2,7,8,9,16,15,11,10,12,17,18,23,24,25,19,20,21,22/E:(3,4)(6,7)(10,11)(19,20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHH/rB:t1;;d3;;;s3;d5;s6;s4;s5d6;d10;;s13;s1s13s14;s11;s2s10;s17;s8d9;d7s12;s12;s16s17;s18;s18;s18;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s21;/rC:2.7353,1.7268,0;2.2341,.8615,0;-.8675,.4975,0;;-.771,-2.5953,0;.7303,-3.465,0;-.8675,1.5027,0;-1.2749,-3.4651,0;.2264,-4.3348,0;.8675,.4975,0;.229,-2.5997,0;.8675,1.5027,0;4.1778,2.2488,0;4.0059,3.2339,0;3.2366,2.5921,0;.7303,-1.7344,0;1.7328,-.0038,0;2.5981,-.505,0;-.7787,-4.3393,0;0,2.0104,0;1.735,2.0001,0;1.2315,-.8691,0;2.0968,-1.3703,0;3.0994,.3603,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;-1.0197,-2.1616,0;1.2303,-3.465,0;-1.3012,1.7514,0;-1.7748,-3.4629,0;.4771,-4.7674,0;4.6778,2.2481,0;4.0904,1.7565,0;3.757,3.6676,0;4.4761,3.4039,0;2.8542,2.9144,0;1.1629,-1.985,0;.2976,-1.4837,0;1.7365,2.5001,0;
Duplicates	CHEMBL107946_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107946_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107946_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107946_s0_t0.sdf