CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192977 (2535429)

Formula C₂₃H₁₈F₄N₂O₃

MW 446.41

InChIKey KTZHBUHZJXHRMG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.3785

PSA 71.45

MR 108.029

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.68563

PM7_Total_Energy_ev -6187.58934

PM7_Electronic_Energy_ev -45397.64486

PM7_Dipole_Debye 3.46806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 430.19

PM7_COSMO_Volue_cubic_ang 494.82

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -5.321

PM7_Electronigativity_ev 5.321

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 3.533829380928607

OPENEYE_Name ~{N}-(4-fluorophenyl)-3-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridyl]phenyl]oxetane-3-carboxamide

SMILES c1cc(ccc1c2cnc(cc2CO)C(F)(F)F)C3(COC3)C(=O)Nc4ccc(cc4)F

Canonical_SMILES OCc1cc(ncc1c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(cc1)F)C(F)(F)F

InChI 1/C23H18F4N2O3/c24-17-5-7-18(8-6-17)29-21(31)22(12-32-13-22)16-3-1-14(2-4-16)19-10-28-20(23(25,26)27)9-15(19)11-30/h1-10,30H,11-13H2,(H,29,31)/f/h29H

InChI_3D 1S/C23H18F4N2O3/c24-17-5-7-18(8-6-17)29-21(31)22(12-32-13-22)16-3-1-14(2-4-16)19-10-28-20(23(25,26)27)9-15(19)11-30/h1-10,30H,11-13H2,(H,29,31)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,22,19,20,11,14,13,16,15,12,17,18,21,23,29,30,31,32,24,25,28,26,27/E:(1,2)(3,4)(5,6)(7,8)(12,13)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d10s11;s3d4;d9s12;s5d6;s7d8;s9;;;;s13s18s19s20;s14;s17;s10d17;s15s18;d18;s19s20;s22;s16;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s22;s22;s25;s28;/rC:1.7284,-1.0038,0;2.5981,.4975,0;2.5982,-1.5076,0;3.4679,-.0063,0;8.3651,.4851,0;6.8638,1.3548,0;8.869,1.3549,0;7.3677,2.2246,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;;7.3651,.4894,0;8.3728,2.229,0;-.8675,1.5027,0;5.8639,-.3744,0;5.8519,-2.3899,0;4.4855,-2.7539,0;4.9867,-1.8887,0;0,-1.75,0;-1.735,2.0001,0;0,2.0104,0;6.8639,-.3759,0;5.3651,.4923,0;5.3507,-3.2551,0;0,-2.75,0;8.8741,3.0943,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.2947,-1.2525,0;2.5981,.9975,0;2.596,-2.0076,0;3.9006,.2443,0;8.6139,.0514,0;6.3638,1.3548,0;9.369,1.3527,0;7.1171,2.6572,0;-1.3001,.2469,0;1.3012,1.7514,0;6.1025,-1.9572,0;6.2845,-2.6405,0;4.2348,-3.1866,0;4.0528,-2.5033,0;.5,-1.75,0;-.5,-1.75,0;7.1132,-.8092,0;.433,-3,0;

Duplicates CHEMBL5192977

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192977.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192977.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192977.sdf

Formula	C₂₃H₁₈F₄N₂O₃
MW	446.41
InChIKey	KTZHBUHZJXHRMG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.3785
PSA	71.45
MR	108.029
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.68563
PM7_Total_Energy_ev	-6187.58934
PM7_Electronic_Energy_ev	-45397.64486
PM7_Dipole_Debye	3.46806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	430.19
PM7_COSMO_Volue_cubic_ang	494.82
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-5.321
PM7_Electronigativity_ev	5.321
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	3.533829380928607
OPENEYE_Name	~{N}-(4-fluorophenyl)-3-[4-[4-(hydroxymethyl)-6-(trifluoromethyl)-3-pyridyl]phenyl]oxetane-3-carboxamide
SMILES	c1cc(ccc1c2cnc(cc2CO)C(F)(F)F)C3(COC3)C(=O)Nc4ccc(cc4)F
Canonical_SMILES	OCc1cc(ncc1c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(cc1)F)C(F)(F)F
InChI	1/C23H18F4N2O3/c24-17-5-7-18(8-6-17)29-21(31)22(12-32-13-22)16-3-1-14(2-4-16)19-10-28-20(23(25,26)27)9-15(19)11-30/h1-10,30H,11-13H2,(H,29,31)/f/h29H
InChI_3D	1S/C23H18F4N2O3/c24-17-5-7-18(8-6-17)29-21(31)22(12-32-13-22)16-3-1-14(2-4-16)19-10-28-20(23(25,26)27)9-15(19)11-30/h1-10,30H,11-13H2,(H,29,31)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,22,19,20,11,14,13,16,15,12,17,18,21,23,29,30,31,32,24,25,28,26,27/E:(1,2)(3,4)(5,6)(7,8)(12,13)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d10s11;s3d4;d9s12;s5d6;s7d8;s9;;;;s13s18s19s20;s14;s17;s10d17;s15s18;d18;s19s20;s22;s16;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s22;s22;s25;s28;/rC:1.7284,-1.0038,0;2.5981,.4975,0;2.5982,-1.5076,0;3.4679,-.0063,0;8.3651,.4851,0;6.8638,1.3548,0;8.869,1.3549,0;7.3677,2.2246,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;;7.3651,.4894,0;8.3728,2.229,0;-.8675,1.5027,0;5.8639,-.3744,0;5.8519,-2.3899,0;4.4855,-2.7539,0;4.9867,-1.8887,0;0,-1.75,0;-1.735,2.0001,0;0,2.0104,0;6.8639,-.3759,0;5.3651,.4923,0;5.3507,-3.2551,0;0,-2.75,0;8.8741,3.0943,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.2947,-1.2525,0;2.5981,.9975,0;2.596,-2.0076,0;3.9006,.2443,0;8.6139,.0514,0;6.3638,1.3548,0;9.369,1.3527,0;7.1171,2.6572,0;-1.3001,.2469,0;1.3012,1.7514,0;6.1025,-1.9572,0;6.2845,-2.6405,0;4.2348,-3.1866,0;4.0528,-2.5033,0;.5,-1.75,0;-.5,-1.75,0;7.1132,-.8092,0;.433,-3,0;
Duplicates	CHEMBL5192977
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192977.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192977.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192977.sdf