CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191407 (2533724)

Formula C₂₁H₁₄ClF₃N₄O₂

MW 446.82

InChIKey JBYHRDHJLWVOHT-MMZSQZHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

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 4.82

logP 6.8174

PSA 79.04

MR 111.343

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.12908

PM7_Total_Energy_ev -5767.09539

PM7_Electronic_Energy_ev -40179.68857

PM7_Dipole_Debye 4.16953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 420.36

PM7_COSMO_Volue_cubic_ang 464.7

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 3.26547496128033

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

SMILES c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Oc3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Nc1ccc(cc1)Oc1cnc2c(c1)cc[nH]2

InChI 1/C21H14ClF3N4O2/c22-18-6-3-14(10-17(18)21(23,24)25)29-20(30)28-13-1-4-15(5-2-13)31-16-9-12-7-8-26-19(12)27-11-16/h1-11H,(H,26,27)(H2,28,29,30)/f/h26,28-29H

InChI_3D 1S/C21H14ClF3N4O2/c22-18-6-3-14(10-17(18)21(23,24)25)29-20(30)28-13-1-4-15(5-2-13)31-16-9-12-7-8-26-19(12)27-11-16/h1-11H,(H,26,27)(H2,28,29,30)

AuxInfo 1/1/N:1,2,3,4,5,6,7,11,8,9,10,12,14,15,16,17,13,18,19,20,21,31,28,29,30,23,22,24,25,26,27/E:(1,2)(4,5)(23,24,25)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;d7;s7d8;s9;s1d2;s3d9;s4d5;s8d10;s6d13;s12;;s13;s10d19;s11s19;s14s20;s15s20;d20;s16s17;s21;s21;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s25;/rC:-.0095,4.7687,0;-1.7445,4.7636,0;.8391,9.2687,0;-.0066,3.7635,0;-1.7415,3.7584,0;1.7081,9.7738,0;2.6938,1.3168,0;.868,1.5137,0;1.7109,7.7687,0;;3.2858,.5022,0;1.736,1.0058,0;2.58,8.2738,0;-.8784,5.2637,0;.8449,8.2687,0;-.8726,3.2533,0;0,1.0058,0;2.583,9.279,0;1.736,-.0013,0;-.0168,6.7662,0;3.446,7.7738,0;.868,-.4979,0;2.6938,-.3126,0;-.8813,6.2637,0;-.0197,7.7662,0;.8507,6.2687,0;-.8675,1.5033,0;3.946,8.6398,0;2.946,6.9078,0;4.312,7.2737,0;3.4476,9.7815,0;.4224,5.0206,0;-2.1778,5.013,0;.405,9.5168,0;.4279,3.516,0;-2.1746,3.5085,0;1.7052,10.2738,0;2.8483,1.7923,0;.868,2.0137,0;1.7117,7.2687,0;-.4327,-.2506,0;3.7858,.5022,0;2.8483,-.7881,0;-1.3151,6.5124,0;-.4534,8.0149,0;

Duplicates CHEMBL5191407

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191407.sdf

Formula	C₂₁H₁₄ClF₃N₄O₂
MW	446.82
InChIKey	JBYHRDHJLWVOHT-MMZSQZHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
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	4.82
logP	6.8174
PSA	79.04
MR	111.343
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.12908
PM7_Total_Energy_ev	-5767.09539
PM7_Electronic_Energy_ev	-40179.68857
PM7_Dipole_Debye	4.16953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	420.36
PM7_COSMO_Volue_cubic_ang	464.7
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	3.26547496128033
OPENEYE_Name	1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]urea
SMILES	c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Oc3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Nc1ccc(cc1)Oc1cnc2c(c1)cc[nH]2
InChI	1/C21H14ClF3N4O2/c22-18-6-3-14(10-17(18)21(23,24)25)29-20(30)28-13-1-4-15(5-2-13)31-16-9-12-7-8-26-19(12)27-11-16/h1-11H,(H,26,27)(H2,28,29,30)/f/h26,28-29H
InChI_3D	1S/C21H14ClF3N4O2/c22-18-6-3-14(10-17(18)21(23,24)25)29-20(30)28-13-1-4-15(5-2-13)31-16-9-12-7-8-26-19(12)27-11-16/h1-11H,(H,26,27)(H2,28,29,30)
AuxInfo	1/1/N:1,2,3,4,5,6,7,11,8,9,10,12,14,15,16,17,13,18,19,20,21,31,28,29,30,23,22,24,25,26,27/E:(1,2)(4,5)(23,24,25)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;d7;s7d8;s9;s1d2;s3d9;s4d5;s8d10;s6d13;s12;;s13;s10d19;s11s19;s14s20;s15s20;d20;s16s17;s21;s21;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s25;/rC:-.0095,4.7687,0;-1.7445,4.7636,0;.8391,9.2687,0;-.0066,3.7635,0;-1.7415,3.7584,0;1.7081,9.7738,0;2.6938,1.3168,0;.868,1.5137,0;1.7109,7.7687,0;;3.2858,.5022,0;1.736,1.0058,0;2.58,8.2738,0;-.8784,5.2637,0;.8449,8.2687,0;-.8726,3.2533,0;0,1.0058,0;2.583,9.279,0;1.736,-.0013,0;-.0168,6.7662,0;3.446,7.7738,0;.868,-.4979,0;2.6938,-.3126,0;-.8813,6.2637,0;-.0197,7.7662,0;.8507,6.2687,0;-.8675,1.5033,0;3.946,8.6398,0;2.946,6.9078,0;4.312,7.2737,0;3.4476,9.7815,0;.4224,5.0206,0;-2.1778,5.013,0;.405,9.5168,0;.4279,3.516,0;-2.1746,3.5085,0;1.7052,10.2738,0;2.8483,1.7923,0;.868,2.0137,0;1.7117,7.2687,0;-.4327,-.2506,0;3.7858,.5022,0;2.8483,-.7881,0;-1.3151,6.5124,0;-.4534,8.0149,0;
Duplicates	CHEMBL5191407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191407.sdf