CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197639 (2540523)

Formula C₂₂H₁₇F₃N₄O₂

MW 426.4

InChIKey XATMRGOCUJXZRA-MMZSQZHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 6.4724

PSA 79.04

MR 111.299

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.45194

PM7_Total_Energy_ev -5663.65283

PM7_Electronic_Energy_ev -40230.96983

PM7_Dipole_Debye 2.38317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 419.86

PM7_COSMO_Volue_cubic_ang 462.25

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 2.8472666396609747

OPENEYE_Name 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]urea

SMILES c1cc(cc(c1C)C(F)(F)F)NC(=O)Nc2ccc(cc2)Oc3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)C)Nc1ccc(cc1)Oc1cnc2c(c1)cc[nH]2

InChI 1/C22H17F3N4O2/c1-13-2-3-16(11-19(13)22(23,24)25)29-21(30)28-15-4-6-17(7-5-15)31-18-10-14-8-9-26-20(14)27-12-18/h2-12H,1H3,(H,26,27)(H2,28,29,30)/f/h26,28-29H

InChI_3D 1S/C22H17F3N4O2/c1-13-2-3-16(11-19(13)22(23,24)25)29-21(30)28-15-4-6-17(7-5-15)31-18-10-14-8-9-26-20(14)27-12-18/h2-12H,1H3,(H,26,27)(H2,28,29,30)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,11,8,9,10,13,12,15,16,17,18,14,19,20,22,29,30,31,24,23,25,26,27,28/E:(4,5)(6,7)(23,24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;d7;s7d8;s1;s9d13;s3d4;s2d9;s5d6;s8d10;s12;;s13;s14;s10d19;s11s19;s15s20;s16s20;d20;s17s18;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s24;s25;s26;/rC:-4.3216,-4.5249,0;-4.3245,-3.5197,0;-2.6041,-.5095,0;-3.476,.9905,0;-1.735,-.0044,0;-2.6069,1.4956,0;2.6938,1.3168,0;.868,1.5137,0;-6.0595,-3.5248,0;;3.2858,.5022,0;1.736,1.0058,0;-5.1876,-5.0249,0;-6.0566,-4.53,0;-3.4702,-.0095,0;-5.1935,-3.0145,0;-1.732,1.0008,0;0,1.0058,0;1.736,-.0013,0;-4.3318,-1.512,0;-5.1847,-6.0249,0;-7.5683,-5.4116,0;.868,-.4979,0;2.6938,-.3126,0;-4.3347,-.512,0;-5.1964,-2.0145,0;-3.4643,-2.0095,0;-.8675,1.5033,0;-8.0721,-4.5477,0;-7.0645,-6.2754,0;-8.4321,-5.9153,0;-3.8882,-4.7743,0;-3.8915,-3.2697,0;-2.6034,-1.0095,0;-3.9101,1.2386,0;-1.302,-.2544,0;-2.6098,1.9956,0;2.8483,1.7923,0;.868,2.0137,0;-6.494,-3.2773,0;-.4327,-.2506,0;3.7858,.5022,0;-5.6847,-6.0264,0;-4.6847,-6.0235,0;-5.1833,-6.5249,0;2.8483,-.7881,0;-4.7685,-.2633,0;-5.6301,-1.7658,0;

Duplicates CHEMBL5197639

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197639.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197639.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197639.sdf

Formula	C₂₂H₁₇F₃N₄O₂
MW	426.4
InChIKey	XATMRGOCUJXZRA-MMZSQZHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	6.4724
PSA	79.04
MR	111.299
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.45194
PM7_Total_Energy_ev	-5663.65283
PM7_Electronic_Energy_ev	-40230.96983
PM7_Dipole_Debye	2.38317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	419.86
PM7_COSMO_Volue_cubic_ang	462.25
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	2.8472666396609747
OPENEYE_Name	1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]urea
SMILES	c1cc(cc(c1C)C(F)(F)F)NC(=O)Nc2ccc(cc2)Oc3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)C)Nc1ccc(cc1)Oc1cnc2c(c1)cc[nH]2
InChI	1/C22H17F3N4O2/c1-13-2-3-16(11-19(13)22(23,24)25)29-21(30)28-15-4-6-17(7-5-15)31-18-10-14-8-9-26-20(14)27-12-18/h2-12H,1H3,(H,26,27)(H2,28,29,30)/f/h26,28-29H
InChI_3D	1S/C22H17F3N4O2/c1-13-2-3-16(11-19(13)22(23,24)25)29-21(30)28-15-4-6-17(7-5-15)31-18-10-14-8-9-26-20(14)27-12-18/h2-12H,1H3,(H,26,27)(H2,28,29,30)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,11,8,9,10,13,12,15,16,17,18,14,19,20,22,29,30,31,24,23,25,26,27,28/E:(4,5)(6,7)(23,24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;d7;s7d8;s1;s9d13;s3d4;s2d9;s5d6;s8d10;s12;;s13;s14;s10d19;s11s19;s15s20;s16s20;d20;s17s18;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s24;s25;s26;/rC:-4.3216,-4.5249,0;-4.3245,-3.5197,0;-2.6041,-.5095,0;-3.476,.9905,0;-1.735,-.0044,0;-2.6069,1.4956,0;2.6938,1.3168,0;.868,1.5137,0;-6.0595,-3.5248,0;;3.2858,.5022,0;1.736,1.0058,0;-5.1876,-5.0249,0;-6.0566,-4.53,0;-3.4702,-.0095,0;-5.1935,-3.0145,0;-1.732,1.0008,0;0,1.0058,0;1.736,-.0013,0;-4.3318,-1.512,0;-5.1847,-6.0249,0;-7.5683,-5.4116,0;.868,-.4979,0;2.6938,-.3126,0;-4.3347,-.512,0;-5.1964,-2.0145,0;-3.4643,-2.0095,0;-.8675,1.5033,0;-8.0721,-4.5477,0;-7.0645,-6.2754,0;-8.4321,-5.9153,0;-3.8882,-4.7743,0;-3.8915,-3.2697,0;-2.6034,-1.0095,0;-3.9101,1.2386,0;-1.302,-.2544,0;-2.6098,1.9956,0;2.8483,1.7923,0;.868,2.0137,0;-6.494,-3.2773,0;-.4327,-.2506,0;3.7858,.5022,0;-5.6847,-6.0264,0;-4.6847,-6.0235,0;-5.1833,-6.5249,0;2.8483,-.7881,0;-4.7685,-.2633,0;-5.6301,-1.7658,0;
Duplicates	CHEMBL5197639
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197639.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197639.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197639.sdf