CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197615 (2540494)

Formula C₁₇H₁₃Cl₂N₃O₃

MW 378.21

InChIKey FVDXUMFYDJAXOO-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 5.175

PSA 88.25

MR 96.189

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.70842

PM7_Total_Energy_ev -4240.49604

PM7_Electronic_Energy_ev -30819.71544

PM7_Dipole_Debye 3.06181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 355.04

PM7_COSMO_Volue_cubic_ang 403.34

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 3.214623236751811

OPENEYE_Name 2-[2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)anilino]pyridine-3-carboxylic acid

SMILES c1cc(c(nc1)Nc2c(cc(cc2Cl)c3c(noc3C)C)Cl)C(=O)O

Canonical_SMILES Clc1cc(cc(c1Nc1ncccc1C(=O)O)Cl)c1c(C)noc1C

InChI 1/C17H13Cl2N3O3/c1-8-14(9(2)25-22-8)10-6-12(18)15(13(19)7-10)21-16-11(17(23)24)4-3-5-20-16/h3-7H,1-2H3,(H,20,21)(H,23,24)/f/h21,23H

InChI_3D 1S/C17H13Cl2N3O3/c1-8-14(9(2)25-22-8)10-6-12(18)15(13(19)7-10)21-16-11(17(23)24)4-3-5-20-16/h3-7H,1-2H3,(H,20,21)(H,23,24)

AuxInfo 1/1/N:16,17,1,2,5,3,4,12,13,6,8,10,11,7,9,14,15,24,25,18,20,19,21,23,22/E:(6,7)(12,13)(18,19)(23,24)/F:16,17,1,2,5,3,4,12,13,6,8,10,11,7,9,14,15,24,25,18,20,19,23,21,22/E:(6,7)(12,13)(18,19)/rA:38nCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s6;s2;;s3d9;d4s9;s7;d7;d8;s8;s12;s13;d5s14;d12;s9s14;d15;s13s19;s15;s10;s11;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s20;s23;/rC:-.8675,.4975,0;;2.6144,4.4976,0;.8793,4.5078,0;-.8675,1.5027,0;1.7528,5.0052,0;1.7602,6.0052,0;.8675,.4975,0;1.7379,3.0001,0;2.6114,3.4976,0;.8675,3.5027,0;.9551,6.6009,0;2.5727,6.5881,0;.8675,1.5027,0;1.7328,-.0038,0;.0017,6.299,0;4.232,6.0322,0;0,2.0104,0;1.2705,7.5515,0;1.735,2.0001,0;2.5995,.495,0;2.2751,7.5432,0;1.7313,-1.0038,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;3.0489,4.7451,0;.4485,4.7616,0;-1.3012,1.7514,0;-.1492,6.7756,0;.1527,5.8223,0;-.4749,6.148,0;4.0732,5.5581,0;4.7061,5.8734,0;4.3908,6.5063,0;2.1673,1.7489,0;2.164,-1.2544,0;

Duplicates CHEMBL5197615

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197615.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197615.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197615.sdf

Formula	C₁₇H₁₃Cl₂N₃O₃
MW	378.21
InChIKey	FVDXUMFYDJAXOO-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	5.175
PSA	88.25
MR	96.189
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.70842
PM7_Total_Energy_ev	-4240.49604
PM7_Electronic_Energy_ev	-30819.71544
PM7_Dipole_Debye	3.06181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	355.04
PM7_COSMO_Volue_cubic_ang	403.34
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	3.214623236751811
OPENEYE_Name	2-[2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)anilino]pyridine-3-carboxylic acid
SMILES	c1cc(c(nc1)Nc2c(cc(cc2Cl)c3c(noc3C)C)Cl)C(=O)O
Canonical_SMILES	Clc1cc(cc(c1Nc1ncccc1C(=O)O)Cl)c1c(C)noc1C
InChI	1/C17H13Cl2N3O3/c1-8-14(9(2)25-22-8)10-6-12(18)15(13(19)7-10)21-16-11(17(23)24)4-3-5-20-16/h3-7H,1-2H3,(H,20,21)(H,23,24)/f/h21,23H
InChI_3D	1S/C17H13Cl2N3O3/c1-8-14(9(2)25-22-8)10-6-12(18)15(13(19)7-10)21-16-11(17(23)24)4-3-5-20-16/h3-7H,1-2H3,(H,20,21)(H,23,24)
AuxInfo	1/1/N:16,17,1,2,5,3,4,12,13,6,8,10,11,7,9,14,15,24,25,18,20,19,21,23,22/E:(6,7)(12,13)(18,19)(23,24)/F:16,17,1,2,5,3,4,12,13,6,8,10,11,7,9,14,15,24,25,18,20,19,23,21,22/E:(6,7)(12,13)(18,19)/rA:38nCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s6;s2;;s3d9;d4s9;s7;d7;d8;s8;s12;s13;d5s14;d12;s9s14;d15;s13s19;s15;s10;s11;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s20;s23;/rC:-.8675,.4975,0;;2.6144,4.4976,0;.8793,4.5078,0;-.8675,1.5027,0;1.7528,5.0052,0;1.7602,6.0052,0;.8675,.4975,0;1.7379,3.0001,0;2.6114,3.4976,0;.8675,3.5027,0;.9551,6.6009,0;2.5727,6.5881,0;.8675,1.5027,0;1.7328,-.0038,0;.0017,6.299,0;4.232,6.0322,0;0,2.0104,0;1.2705,7.5515,0;1.735,2.0001,0;2.5995,.495,0;2.2751,7.5432,0;1.7313,-1.0038,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;3.0489,4.7451,0;.4485,4.7616,0;-1.3012,1.7514,0;-.1492,6.7756,0;.1527,5.8223,0;-.4749,6.148,0;4.0732,5.5581,0;4.7061,5.8734,0;4.3908,6.5063,0;2.1673,1.7489,0;2.164,-1.2544,0;
Duplicates	CHEMBL5197615
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197615.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197615.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197615.sdf