CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194854 (2537502)

Formula C₂₄H₂₁F₃N₄O₂

MW 454.46

InChIKey ATIMUPHAVTYDME-HUHUVBGUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

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 4.57

logP 6.0854

PSA 79.04

MR 119.821

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.82687

PM7_Total_Energy_ev -5963.54057

PM7_Electronic_Energy_ev -49859.45469

PM7_Dipole_Debye 2.31708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 415.32

PM7_COSMO_Volue_cubic_ang 521.84

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 2.797588097585017

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

SMILES c1cc(cc(c1)CCNC(=O)Nc2ccc(c(c2)C(F)(F)F)OC)c3cc4cc[nH]c4nc3

Canonical_SMILES COc1ccc(cc1C(F)(F)F)NC(=O)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C24H21F3N4O2/c1-33-21-6-5-19(13-20(21)24(25,26)27)31-23(32)29-9-7-15-3-2-4-16(11-15)18-12-17-8-10-28-22(17)30-14-18/h2-6,8,10-14H,7,9H2,1H3,(H,28,30)(H2,29,31,32)/f/h28-29,31H

InChI_3D 1S/C24H21F3N4O2/c1-33-21-6-5-19(13-20(21)24(25,26)27)31-23(32)29-9-7-15-3-2-4-16(11-15)18-12-17-8-10-28-22(17)30-14-18/h2-6,8,10-14H,7,9H2,1H3,(H,28,30)(H2,29,31,32)

AuxInfo 1/1/N:21,1,3,2,4,5,22,6,23,11,8,7,9,10,15,13,12,14,17,16,18,19,20,24,31,32,33,26,28,25,27,29,30/E:(25,26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s9;s4d9;s5d16;s12;;;s15;s22;s16;s10d19;s11s19;s17s20;s20s23;d20;s18s21;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s26;s27;s28;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-4.3578,7.4985,0;-5.2305,7.9973,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-3.4969,9.0048,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-4.3696,9.5036,0;-3.4954,8.0048,0;-5.2408,9.0024,0;1.736,-.0013,0;-2.6228,6.5086,0;-6.9729,8.9948,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-4.371,10.5036,0;.868,-.4979,0;2.6938,-.3126,0;-2.6272,7.5086,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-6.109,9.4986,0;-5.371,10.5022,0;-3.371,10.505,0;-4.3724,11.5036,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-4.3549,6.9985,0;-5.6617,7.7441,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-3.0646,9.2561,0;-.4327,-.2506,0;3.7858,.5022,0;-6.721,8.5629,0;-7.2248,9.4267,0;-7.4048,8.7429,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-2.1953,7.7604,0;-1.3227,6.2642,0;

Duplicates CHEMBL5194854

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194854.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194854.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194854.sdf

Formula	C₂₄H₂₁F₃N₄O₂
MW	454.46
InChIKey	ATIMUPHAVTYDME-HUHUVBGUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
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	4.57
logP	6.0854
PSA	79.04
MR	119.821
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.82687
PM7_Total_Energy_ev	-5963.54057
PM7_Electronic_Energy_ev	-49859.45469
PM7_Dipole_Debye	2.31708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	415.32
PM7_COSMO_Volue_cubic_ang	521.84
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	2.797588097585017
OPENEYE_Name	1-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea
SMILES	c1cc(cc(c1)CCNC(=O)Nc2ccc(c(c2)C(F)(F)F)OC)c3cc4cc[nH]c4nc3
Canonical_SMILES	COc1ccc(cc1C(F)(F)F)NC(=O)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C24H21F3N4O2/c1-33-21-6-5-19(13-20(21)24(25,26)27)31-23(32)29-9-7-15-3-2-4-16(11-15)18-12-17-8-10-28-22(17)30-14-18/h2-6,8,10-14H,7,9H2,1H3,(H,28,30)(H2,29,31,32)/f/h28-29,31H
InChI_3D	1S/C24H21F3N4O2/c1-33-21-6-5-19(13-20(21)24(25,26)27)31-23(32)29-9-7-15-3-2-4-16(11-15)18-12-17-8-10-28-22(17)30-14-18/h2-6,8,10-14H,7,9H2,1H3,(H,28,30)(H2,29,31,32)
AuxInfo	1/1/N:21,1,3,2,4,5,22,6,23,11,8,7,9,10,15,13,12,14,17,16,18,19,20,24,31,32,33,26,28,25,27,29,30/E:(25,26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s9;s4d9;s5d16;s12;;;s15;s22;s16;s10d19;s11s19;s17s20;s20s23;d20;s18s21;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s26;s27;s28;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-4.3578,7.4985,0;-5.2305,7.9973,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-3.4969,9.0048,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-4.3696,9.5036,0;-3.4954,8.0048,0;-5.2408,9.0024,0;1.736,-.0013,0;-2.6228,6.5086,0;-6.9729,8.9948,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-4.371,10.5036,0;.868,-.4979,0;2.6938,-.3126,0;-2.6272,7.5086,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-6.109,9.4986,0;-5.371,10.5022,0;-3.371,10.505,0;-4.3724,11.5036,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-4.3549,6.9985,0;-5.6617,7.7441,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-3.0646,9.2561,0;-.4327,-.2506,0;3.7858,.5022,0;-6.721,8.5629,0;-7.2248,9.4267,0;-7.4048,8.7429,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-2.1953,7.7604,0;-1.3227,6.2642,0;
Duplicates	CHEMBL5194854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194854.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194854.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194854.sdf