CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193056 (2535516)

Formula C₂₃H₁₈F₄N₄O

MW 442.42

InChIKey LTRFGYRCZQUTBK-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 -143.98755

PM7_Total_Energy_ev -5970.69267

PM7_Electronic_Energy_ev -47594.3494

PM7_Dipole_Debye 5.74365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 395.57

PM7_COSMO_Volue_cubic_ang 497.81

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 3.087268626089153

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

SMILES c1cc(cc(c1)CCNC(=O)Nc2cc(ccc2F)C(F)(F)F)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1cc(ccc1F)C(F)(F)F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C23H18F4N4O/c24-19-5-4-18(23(25,26)27)12-20(19)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/c24-19-5-4-18(23(25,26)27)12-20(19)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:1,3,2,4,5,21,6,22,11,8,7,9,10,15,13,12,14,16,18,17,19,20,23,29,30,31,32,25,27,24,26,28/E:(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s4d9;s9;s5d17;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;-5.2407,8.992,0;-4.3739,9.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-4.3622,7.4958,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-5.2305,7.992,0;-3.4954,8.0048,0;-3.4968,9.0099,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-6.0928,7.4857,0;.868,-.4979,0;2.6938,-.3126,0;-2.6272,7.5086,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-2.6345,9.5162,0;-5.5865,6.6234,0;-6.5992,8.348,0;-6.9552,6.9794,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.6759,9.2382,0;-4.379,10.0009,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-4.3593,6.9958,0;-.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 CHEMBL5193056

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193056.sdf

Formula	C₂₃H₁₈F₄N₄O
MW	442.42
InChIKey	LTRFGYRCZQUTBK-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	-143.98755
PM7_Total_Energy_ev	-5970.69267
PM7_Electronic_Energy_ev	-47594.3494
PM7_Dipole_Debye	5.74365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	395.57
PM7_COSMO_Volue_cubic_ang	497.81
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	3.087268626089153
OPENEYE_Name	1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea
SMILES	c1cc(cc(c1)CCNC(=O)Nc2cc(ccc2F)C(F)(F)F)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1cc(ccc1F)C(F)(F)F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H18F4N4O/c24-19-5-4-18(23(25,26)27)12-20(19)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/c24-19-5-4-18(23(25,26)27)12-20(19)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:1,3,2,4,5,21,6,22,11,8,7,9,10,15,13,12,14,16,18,17,19,20,23,29,30,31,32,25,27,24,26,28/E:(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s4d9;s9;s5d17;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;-5.2407,8.992,0;-4.3739,9.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-4.3622,7.4958,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-5.2305,7.992,0;-3.4954,8.0048,0;-3.4968,9.0099,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-6.0928,7.4857,0;.868,-.4979,0;2.6938,-.3126,0;-2.6272,7.5086,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-2.6345,9.5162,0;-5.5865,6.6234,0;-6.5992,8.348,0;-6.9552,6.9794,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.6759,9.2382,0;-4.379,10.0009,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-4.3593,6.9958,0;-.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	CHEMBL5193056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193056.sdf