CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192033 (2534390)

Formula C₂₃H₁₈F₄N₄O

MW 442.42

InChIKey WIOUUXIPRAGCDU-HUHUVBGUNA-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 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 6.2159

PSA 69.81

MR 113.287

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.17174

PM7_Total_Energy_ev -5970.81057

PM7_Electronic_Energy_ev -48983.03132

PM7_Dipole_Debye 4.04376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 371.53

PM7_COSMO_Volue_cubic_ang 502.9

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 2.9694026512788523

OPENEYE_Name 1-[4-fluoro-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)F)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C23H18F4N4O/c24-20-5-4-18(12-19(20)23(25,26)27)31-22(32)29-8-6-14-2-1-3-15(10-14)17-11-16-7-9-28-21(16)30-13-17/h1-5,7,9-13H,6,8H2,(H,28,30)(H2,29,31,32)/f/h28-29,31H

InChI_3D 1S/C23H18F4N4O/c24-20-5-4-18(12-19(20)23(25,26)27)31-22(32)29-8-6-14-2-1-3-15(10-14)17-11-16-7-9-28-21(16)30-13-17/h1-5,7,9-13H,6,8H2,(H,28,30)(H2,29,31,32)

AuxInfo 1/1/N:1,3,2,4,5,21,6,22,11,8,7,9,10,15,13,12,14,17,16,18,19,20,23,29,30,31,32,25,27,24,26,28/E:(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s9;s4d9;s5d16;s12;;s15;s21;s16;s10d19;s11s19;s17s20;s20s22;d20;s18;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s25;s26;s27;/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;-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;-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 CHEMBL5192033

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192033.sdf

Formula	C₂₃H₁₈F₄N₄O
MW	442.42
InChIKey	WIOUUXIPRAGCDU-HUHUVBGUNA-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	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	6.2159
PSA	69.81
MR	113.287
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.17174
PM7_Total_Energy_ev	-5970.81057
PM7_Electronic_Energy_ev	-48983.03132
PM7_Dipole_Debye	4.04376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	371.53
PM7_COSMO_Volue_cubic_ang	502.9
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	2.9694026512788523
OPENEYE_Name	1-[4-fluoro-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)F)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H18F4N4O/c24-20-5-4-18(12-19(20)23(25,26)27)31-22(32)29-8-6-14-2-1-3-15(10-14)17-11-16-7-9-28-21(16)30-13-17/h1-5,7,9-13H,6,8H2,(H,28,30)(H2,29,31,32)/f/h28-29,31H
InChI_3D	1S/C23H18F4N4O/c24-20-5-4-18(12-19(20)23(25,26)27)31-22(32)29-8-6-14-2-1-3-15(10-14)17-11-16-7-9-28-21(16)30-13-17/h1-5,7,9-13H,6,8H2,(H,28,30)(H2,29,31,32)
AuxInfo	1/1/N:1,3,2,4,5,21,6,22,11,8,7,9,10,15,13,12,14,17,16,18,19,20,23,29,30,31,32,25,27,24,26,28/E:(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s9;s4d9;s5d16;s12;;s15;s21;s16;s10d19;s11s19;s17s20;s20s22;d20;s18;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s25;s26;s27;/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;-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;-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	CHEMBL5192033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192033.sdf