CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196287 (2539051)

Formula C₁₉H₁₄BrF₃N₄O₂

MW 467.25

InChIKey QBJNLPZKCOIBEG-LCNYUBJKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 6.6086

PSA 89.27

MR 106.581

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.03502

PM7_Total_Energy_ev -5477.44253

PM7_Electronic_Energy_ev -36920.80917

PM7_Dipole_Debye 0.91286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 409.62

PM7_COSMO_Volue_cubic_ang 447.93

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.939244475831764

OPENEYE_Name 1-[4-[(6-amino-5-bromo-3-pyridyl)oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

SMILES c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3cc(c(nc3)N)Br)C(F)(F)F

Canonical_SMILES O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1cnc(c(c1)Br)N

InChI 1/C19H14BrF3N4O2/c20-16-9-15(10-25-17(16)24)29-14-6-4-12(5-7-14)26-18(28)27-13-3-1-2-11(8-13)19(21,22)23/h1-10H,(H2,24,25)(H2,26,27,28)/f/h26-27H,24H2

InChI_3D 1S/C19H14BrF3N4O2/c20-16-9-15(10-25-17(16)24)29-14-6-4-12(5-7-14)26-18(28)27-13-3-1-2-11(8-13)19(21,22)23/h1-10H,(H2,24,25)(H2,26,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,29,26,27,28,21,20,22,23,24,25/E:(4,5)(6,7)(21,22,23)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOFFFBrHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;s2d8;s4d5;d3s8;s6d7;d9s10;s9;d16;;s11;d10s17;s17;s12s18;s13s18;d18;s14s15;s19;s19;s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s23;/rC:-5.8632,6.3834,0;-6.7314,6.8796,0;-5.8618,5.3782,0;-4.1283,2.3755,0;-4.9936,.8717,0;-3.257,1.8742,0;-4.1223,.3703,0;-7.5968,5.3756,0;;-.8675,1.5027,0;-7.5982,6.3808,0;-4.9921,1.8717,0;-6.7285,4.8692,0;-3.2496,.869,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-5.8603,3.3705,0;-8.4642,6.8808,0;0,2.0104,0;1.735,2.0001,0;-5.8589,2.3705,0;-6.7271,3.8692,0;-4.995,3.8717,0;-1.7328,-.0038,0;-8.9642,6.0148,0;-7.9642,7.7469,0;-9.3303,7.3808,0;1.7328,-.0038,0;-5.4309,6.6346,0;-6.7322,7.3796,0;-5.4277,5.1301,0;-4.1297,2.8755,0;-5.4266,.6217,0;-2.8251,2.1261,0;-4.1231,-.1297,0;-8.0302,5.1263,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;-6.2915,2.1198,0;-7.1597,3.6186,0;

Duplicates CHEMBL5196287

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196287.sdf

Formula	C₁₉H₁₄BrF₃N₄O₂
MW	467.25
InChIKey	QBJNLPZKCOIBEG-LCNYUBJKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	6.6086
PSA	89.27
MR	106.581
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.03502
PM7_Total_Energy_ev	-5477.44253
PM7_Electronic_Energy_ev	-36920.80917
PM7_Dipole_Debye	0.91286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	409.62
PM7_COSMO_Volue_cubic_ang	447.93
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.939244475831764
OPENEYE_Name	1-[4-[(6-amino-5-bromo-3-pyridyl)oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3cc(c(nc3)N)Br)C(F)(F)F
Canonical_SMILES	O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1cnc(c(c1)Br)N
InChI	1/C19H14BrF3N4O2/c20-16-9-15(10-25-17(16)24)29-14-6-4-12(5-7-14)26-18(28)27-13-3-1-2-11(8-13)19(21,22)23/h1-10H,(H2,24,25)(H2,26,27,28)/f/h26-27H,24H2
InChI_3D	1S/C19H14BrF3N4O2/c20-16-9-15(10-25-17(16)24)29-14-6-4-12(5-7-14)26-18(28)27-13-3-1-2-11(8-13)19(21,22)23/h1-10H,(H2,24,25)(H2,26,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,29,26,27,28,21,20,22,23,24,25/E:(4,5)(6,7)(21,22,23)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOFFFBrHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;s2d8;s4d5;d3s8;s6d7;d9s10;s9;d16;;s11;d10s17;s17;s12s18;s13s18;d18;s14s15;s19;s19;s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s23;/rC:-5.8632,6.3834,0;-6.7314,6.8796,0;-5.8618,5.3782,0;-4.1283,2.3755,0;-4.9936,.8717,0;-3.257,1.8742,0;-4.1223,.3703,0;-7.5968,5.3756,0;;-.8675,1.5027,0;-7.5982,6.3808,0;-4.9921,1.8717,0;-6.7285,4.8692,0;-3.2496,.869,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-5.8603,3.3705,0;-8.4642,6.8808,0;0,2.0104,0;1.735,2.0001,0;-5.8589,2.3705,0;-6.7271,3.8692,0;-4.995,3.8717,0;-1.7328,-.0038,0;-8.9642,6.0148,0;-7.9642,7.7469,0;-9.3303,7.3808,0;1.7328,-.0038,0;-5.4309,6.6346,0;-6.7322,7.3796,0;-5.4277,5.1301,0;-4.1297,2.8755,0;-5.4266,.6217,0;-2.8251,2.1261,0;-4.1231,-.1297,0;-8.0302,5.1263,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;-6.2915,2.1198,0;-7.1597,3.6186,0;
Duplicates	CHEMBL5196287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196287.sdf