CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192954 (2535404)

Formula C₂₃H₁₈F₄N₄O

MW 442.42

InChIKey UOTOTGIWQYCBMY-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 -144.0284

PM7_Total_Energy_ev -5970.69774

PM7_Electronic_Energy_ev -47479.06543

PM7_Dipole_Debye 2.50282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 395.69

PM7_COSMO_Volue_cubic_ang 498.97

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.0810435097668556

OPENEYE_Name 1-[2-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)Nc2cccc(c2F)C(F)(F)F)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1cccc(c1F)C(F)(F)F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

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

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

AuxInfo 1/1/N:1,2,4,3,5,6,21,7,22,11,9,8,10,15,13,12,14,16,17,18,19,20,23,29,30,31,32,25,27,24,26,28/E:(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;d7;s7d8;s3d9;s8d10s13;d4s9;s5;d6;d16s17;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;-5.2305,7.992,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.2407,8.992,0;-4.3622,7.4958,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-4.3739,9.5009,0;-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;-4.3841,10.5009,0;.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;-5.3841,10.4906,0;-3.3842,10.5112,0;-4.3944,11.5008,0;-3.034,1.2432,0;-5.6617,7.7389,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.6759,9.2382,0;-4.3593,6.9958,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.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 CHEMBL5192954

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192954.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192954.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192954.sdf

Formula	C₂₃H₁₈F₄N₄O
MW	442.42
InChIKey	UOTOTGIWQYCBMY-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	-144.0284
PM7_Total_Energy_ev	-5970.69774
PM7_Electronic_Energy_ev	-47479.06543
PM7_Dipole_Debye	2.50282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	395.69
PM7_COSMO_Volue_cubic_ang	498.97
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.0810435097668556
OPENEYE_Name	1-[2-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)Nc2cccc(c2F)C(F)(F)F)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1cccc(c1F)C(F)(F)F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H18F4N4O/c24-20-18(23(25,26)27)5-2-6-19(20)31-22(32)29-9-7-14-3-1-4-15(11-14)17-12-16-8-10-28-21(16)30-13-17/h1-6,8,10-13H,7,9H2,(H,28,30)(H2,29,31,32)/f/h28-29,31H
InChI_3D	1S/C23H18F4N4O/c24-20-18(23(25,26)27)5-2-6-19(20)31-22(32)29-9-7-14-3-1-4-15(11-14)17-12-16-8-10-28-21(16)30-13-17/h1-6,8,10-13H,7,9H2,(H,28,30)(H2,29,31,32)
AuxInfo	1/1/N:1,2,4,3,5,6,21,7,22,11,9,8,10,15,13,12,14,16,17,18,19,20,23,29,30,31,32,25,27,24,26,28/E:(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;d7;s7d8;s3d9;s8d10s13;d4s9;s5;d6;d16s17;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;-5.2305,7.992,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.2407,8.992,0;-4.3622,7.4958,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-4.3739,9.5009,0;-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;-4.3841,10.5009,0;.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;-5.3841,10.4906,0;-3.3842,10.5112,0;-4.3944,11.5008,0;-3.034,1.2432,0;-5.6617,7.7389,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.6759,9.2382,0;-4.3593,6.9958,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.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	CHEMBL5192954
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192954.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192954.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192954.sdf