CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195693 (2538424)

Formula C₂₁H₁₄ClF₃N₄O₂

MW 446.82

InChIKey BGFACLXCJIGARU-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 -126.13402

PM7_Total_Energy_ev -5767.11801

PM7_Electronic_Energy_ev -41441.9108

PM7_Dipole_Debye 4.47828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 417.16

PM7_COSMO_Volue_cubic_ang 464.82

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.2642477168949773

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

SMILES c1cc(cc(c1)Oc2cc3cc[nH]c3nc2)NC(=O)Nc4ccc(c(c4)C(F)(F)F)Cl

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Nc1cccc(c1)Oc1cnc2c(c1)cc[nH]2

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

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

AuxInfo 1/1/N:1,2,4,3,5,6,11,7,9,8,10,12,15,14,16,17,13,18,19,20,21,31,28,29,30,23,22,25,24,26,27/E:(23,24,25)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;d6;s6d7;s8;s3d8;s2d9;d4s9;s7d10;s5d13;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;-.8784,5.2637,0;-5.2042,3.7586,0;-.0066,3.7635,0;-6.074,3.2547,0;2.6938,1.3168,0;.868,1.5137,0;-6.0739,5.2598,0;-1.7415,3.7584,0;;3.2858,.5022,0;1.736,1.0058,0;-6.9437,4.756,0;-5.2086,4.7586,0;-1.7445,4.7636,0;-.8726,3.2533,0;0,1.0058,0;-6.9482,3.7508,0;1.736,-.0013,0;-3.4765,4.7611,0;-7.809,5.2573,0;.868,-.4979,0;2.6938,-.3126,0;-4.3433,5.2598,0;-2.6112,5.2624,0;-3.4751,3.7611,0;-.8675,1.5033,0;-8.3103,4.392,0;-7.3077,6.1225,0;-8.6742,5.7586,0;-7.8135,3.2496,0;.4224,5.0206,0;-.8799,5.7637,0;-4.7705,3.5098,0;.4279,3.516,0;-6.0718,2.7547,0;2.8483,1.7923,0;.868,2.0137,0;-6.0739,5.7598,0;-2.1746,3.5085,0;-.4327,-.2506,0;3.7858,.5022,0;2.8483,-.7881,0;-4.344,5.7598,0;-2.612,5.7624,0;

Duplicates CHEMBL5195693

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195693.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195693.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195693.sdf

Formula	C₂₁H₁₄ClF₃N₄O₂
MW	446.82
InChIKey	BGFACLXCJIGARU-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	-126.13402
PM7_Total_Energy_ev	-5767.11801
PM7_Electronic_Energy_ev	-41441.9108
PM7_Dipole_Debye	4.47828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	417.16
PM7_COSMO_Volue_cubic_ang	464.82
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.2642477168949773
OPENEYE_Name	1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]urea
SMILES	c1cc(cc(c1)Oc2cc3cc[nH]c3nc2)NC(=O)Nc4ccc(c(c4)C(F)(F)F)Cl
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Nc1cccc(c1)Oc1cnc2c(c1)cc[nH]2
InChI	1/C21H14ClF3N4O2/c22-18-5-4-14(10-17(18)21(23,24)25)29-20(30)28-13-2-1-3-15(9-13)31-16-8-12-6-7-26-19(12)27-11-16/h1-11H,(H,26,27)(H2,28,29,30)/f/h26,28-29H
InChI_3D	1S/C21H14ClF3N4O2/c22-18-5-4-14(10-17(18)21(23,24)25)29-20(30)28-13-2-1-3-15(9-13)31-16-8-12-6-7-26-19(12)27-11-16/h1-11H,(H,26,27)(H2,28,29,30)
AuxInfo	1/1/N:1,2,4,3,5,6,11,7,9,8,10,12,15,14,16,17,13,18,19,20,21,31,28,29,30,23,22,25,24,26,27/E:(23,24,25)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;d6;s6d7;s8;s3d8;s2d9;d4s9;s7d10;s5d13;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;-.8784,5.2637,0;-5.2042,3.7586,0;-.0066,3.7635,0;-6.074,3.2547,0;2.6938,1.3168,0;.868,1.5137,0;-6.0739,5.2598,0;-1.7415,3.7584,0;;3.2858,.5022,0;1.736,1.0058,0;-6.9437,4.756,0;-5.2086,4.7586,0;-1.7445,4.7636,0;-.8726,3.2533,0;0,1.0058,0;-6.9482,3.7508,0;1.736,-.0013,0;-3.4765,4.7611,0;-7.809,5.2573,0;.868,-.4979,0;2.6938,-.3126,0;-4.3433,5.2598,0;-2.6112,5.2624,0;-3.4751,3.7611,0;-.8675,1.5033,0;-8.3103,4.392,0;-7.3077,6.1225,0;-8.6742,5.7586,0;-7.8135,3.2496,0;.4224,5.0206,0;-.8799,5.7637,0;-4.7705,3.5098,0;.4279,3.516,0;-6.0718,2.7547,0;2.8483,1.7923,0;.868,2.0137,0;-6.0739,5.7598,0;-2.1746,3.5085,0;-.4327,-.2506,0;3.7858,.5022,0;2.8483,-.7881,0;-4.344,5.7598,0;-2.612,5.7624,0;
Duplicates	CHEMBL5195693
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195693.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195693.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195693.sdf