CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198994 (2541946)

Formula C₂₁H₁₇F₃N₄O₃

MW 430.39

InChIKey GPTHPLLPZAHALG-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.7141

PSA 92.35

MR 108.789

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.74596

PM7_Total_Energy_ev -5836.61372

PM7_Electronic_Energy_ev -40409.64807

PM7_Dipole_Debye 5.46347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 430.88

PM7_COSMO_Volue_cubic_ang 465.96

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 2.9241921241789566

OPENEYE_Name ~{N}-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridyl]acetamide

SMILES c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccc(nc3)NC(=O)C)C(F)(F)F

Canonical_SMILES O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1ccc(nc1)NC(=O)C

InChI 1/C21H17F3N4O3/c1-13(29)26-19-10-9-18(12-25-19)31-17-7-5-15(6-8-17)27-20(30)28-16-4-2-3-14(11-16)21(22,23)24/h2-12H,1H3,(H,25,26,29)(H2,27,28,30)/f/h26-28H

InChI_3D 1S/C21H17F3N4O3/c1-13(29)26-19-10-9-18(12-25-19)31-17-7-5-15(6-8-17)27-20(30)28-16-4-2-3-14(11-16)21(22,23)24/h2-12H,1H3,(H,25,26,29)(H2,27,28,30)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,18,12,13,14,15,16,17,19,21,29,30,31,22,25,23,24,26,27,28/E:(5,6)(7,8)(22,23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;d8;;;s2d10;s4d5;d3s10;s6d7;s8d11;s9;;;s18;s12;s11d17;s13s19;s14s19;s17s18;d18;d19;s15s16;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s23;s24;s25;/rC:-1.753,-6.7643,0;-1.7516,-7.7643,0;-.8818,-6.2629,0;.8606,-3.2654,0;2.5956,-3.2679,0;.862,-2.2602,0;2.597,-2.2627,0;;-.8675,.4975,0;-.0164,-7.7668,0;.8675,1.5027,0;-.8877,-8.2681,0;1.7273,-3.7642,0;-.0091,-6.7616,0;1.7303,-1.7538,0;.8675,.4975,0;-.8675,1.5027,0;-1.7379,3.0001,0;.8591,-5.2629,0;-2.6054,3.4976,0;-.8906,-9.2681,0;0,2.0104,0;1.7259,-4.7642,0;.8577,-6.2629,0;-1.735,2.0001,0;-.8734,3.5027,0;-.0062,-4.7616,0;1.7328,-.0038,0;.1094,-9.271,0;-1.8906,-9.2652,0;-.8935,-10.2681,0;-2.186,-6.5143,0;-2.1849,-8.0137,0;-.8825,-5.7629,0;.4276,-3.5154,0;3.0279,-3.5192,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-1.3001,.2469,0;.4155,-8.0187,0;1.3012,1.7514,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;2.1585,-5.0148,0;1.2903,-6.5135,0;-2.1673,1.7489,0;

Duplicates CHEMBL5198994

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198994.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198994.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198994.sdf

Formula	C₂₁H₁₇F₃N₄O₃
MW	430.39
InChIKey	GPTHPLLPZAHALG-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.7141
PSA	92.35
MR	108.789
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.74596
PM7_Total_Energy_ev	-5836.61372
PM7_Electronic_Energy_ev	-40409.64807
PM7_Dipole_Debye	5.46347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	430.88
PM7_COSMO_Volue_cubic_ang	465.96
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	2.9241921241789566
OPENEYE_Name	~{N}-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccc(nc3)NC(=O)C)C(F)(F)F
Canonical_SMILES	O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1ccc(nc1)NC(=O)C
InChI	1/C21H17F3N4O3/c1-13(29)26-19-10-9-18(12-25-19)31-17-7-5-15(6-8-17)27-20(30)28-16-4-2-3-14(11-16)21(22,23)24/h2-12H,1H3,(H,25,26,29)(H2,27,28,30)/f/h26-28H
InChI_3D	1S/C21H17F3N4O3/c1-13(29)26-19-10-9-18(12-25-19)31-17-7-5-15(6-8-17)27-20(30)28-16-4-2-3-14(11-16)21(22,23)24/h2-12H,1H3,(H,25,26,29)(H2,27,28,30)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,18,12,13,14,15,16,17,19,21,29,30,31,22,25,23,24,26,27,28/E:(5,6)(7,8)(22,23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;d8;;;s2d10;s4d5;d3s10;s6d7;s8d11;s9;;;s18;s12;s11d17;s13s19;s14s19;s17s18;d18;d19;s15s16;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s23;s24;s25;/rC:-1.753,-6.7643,0;-1.7516,-7.7643,0;-.8818,-6.2629,0;.8606,-3.2654,0;2.5956,-3.2679,0;.862,-2.2602,0;2.597,-2.2627,0;;-.8675,.4975,0;-.0164,-7.7668,0;.8675,1.5027,0;-.8877,-8.2681,0;1.7273,-3.7642,0;-.0091,-6.7616,0;1.7303,-1.7538,0;.8675,.4975,0;-.8675,1.5027,0;-1.7379,3.0001,0;.8591,-5.2629,0;-2.6054,3.4976,0;-.8906,-9.2681,0;0,2.0104,0;1.7259,-4.7642,0;.8577,-6.2629,0;-1.735,2.0001,0;-.8734,3.5027,0;-.0062,-4.7616,0;1.7328,-.0038,0;.1094,-9.271,0;-1.8906,-9.2652,0;-.8935,-10.2681,0;-2.186,-6.5143,0;-2.1849,-8.0137,0;-.8825,-5.7629,0;.4276,-3.5154,0;3.0279,-3.5192,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-1.3001,.2469,0;.4155,-8.0187,0;1.3012,1.7514,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;2.1585,-5.0148,0;1.2903,-6.5135,0;-2.1673,1.7489,0;
Duplicates	CHEMBL5198994
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198994.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198994.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198994.sdf