CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192503 (2534888)

Formula C₁₅H₁₇Cl₂N₃O₂

MW 342.22

InChIKey UXYMYKBAGNZCIG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.1697

PSA 56.15

MR 88.4147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.70526

PM7_Total_Energy_ev -3754.00301

PM7_Electronic_Energy_ev -26780.54543

PM7_Dipole_Debye 3.51635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 343.12

PM7_COSMO_Volue_cubic_ang 386.39

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.132304519918284

OPENEYE_Name 2-(2,4-dichlorophenoxy)-~{N}-(2-isopropyl-5-methyl-pyrazol-3-yl)acetamide

SMILES c1cc(cc(c1OCC(=O)Nc2cc(nn2C(C)C)C)Cl)Cl

Canonical_SMILES O=C(Nc1cc(nn1C(C)C)C)COc1ccc(cc1Cl)Cl

InChI 1/C15H17Cl2N3O2/c1-9(2)20-14(6-10(3)19-20)18-15(21)8-22-13-5-4-11(16)7-12(13)17/h4-7,9H,8H2,1-3H3,(H,18,21)/f/h18H

InChI_3D 1S/C15H17Cl2N3O2/c1-9(2)20-14(6-10(3)19-20)18-15(21)8-22-13-5-4-11(16)7-12(13)17/h4-7,9H,8H2,1-3H3,(H,18,21)

AuxInfo 1/1/N:12,13,11,2,1,4,3,14,15,8,6,7,5,9,10,21,22,18,16,17,19,20/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4;d4;;s8;;;s10;s12s13;d8;s9s15s16;s9s10;d10;s5s14;s6;s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;/rC:4.1961,-2.9272,0;5.1908,-2.8238,0;5.3751,-4.5491,0;;3.7888,-3.8462,0;5.7823,-3.6301,0;4.3763,-4.6618,0;-.3065,.9518,0;1.0015,0,0;1.6206,-2.3301,0;-1.2577,1.2604,0;2.5725,.308,0;1.9571,2.211,0;2.2074,-3.1398,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;2.0284,-1.417,0;.6259,-2.4334,0;2.7942,-3.9495,0;6.7765,-3.5224,0;3.9711,-5.5761,0;3.9021,-2.5228,0;5.3933,-2.3667,0;5.6709,-4.9522,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.0482,.4618,0;2.0967,.1542,0;2.7263,-.1677,0;1.4814,2.0571,0;2.4328,2.3648,0;1.8033,2.6867,0;1.8025,-3.4332,0;2.6122,-2.8464,0;2.7405,1.4133,0;2.5257,-1.3654,0;

Duplicates CHEMBL5192503

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192503.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192503.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192503.sdf

Formula	C₁₅H₁₇Cl₂N₃O₂
MW	342.22
InChIKey	UXYMYKBAGNZCIG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.1697
PSA	56.15
MR	88.4147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.70526
PM7_Total_Energy_ev	-3754.00301
PM7_Electronic_Energy_ev	-26780.54543
PM7_Dipole_Debye	3.51635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	343.12
PM7_COSMO_Volue_cubic_ang	386.39
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.132304519918284
OPENEYE_Name	2-(2,4-dichlorophenoxy)-~{N}-(2-isopropyl-5-methyl-pyrazol-3-yl)acetamide
SMILES	c1cc(cc(c1OCC(=O)Nc2cc(nn2C(C)C)C)Cl)Cl
Canonical_SMILES	O=C(Nc1cc(nn1C(C)C)C)COc1ccc(cc1Cl)Cl
InChI	1/C15H17Cl2N3O2/c1-9(2)20-14(6-10(3)19-20)18-15(21)8-22-13-5-4-11(16)7-12(13)17/h4-7,9H,8H2,1-3H3,(H,18,21)/f/h18H
InChI_3D	1S/C15H17Cl2N3O2/c1-9(2)20-14(6-10(3)19-20)18-15(21)8-22-13-5-4-11(16)7-12(13)17/h4-7,9H,8H2,1-3H3,(H,18,21)
AuxInfo	1/1/N:12,13,11,2,1,4,3,14,15,8,6,7,5,9,10,21,22,18,16,17,19,20/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;s4;d4;;s8;;;s10;s12s13;d8;s9s15s16;s9s10;d10;s5s14;s6;s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;/rC:4.1961,-2.9272,0;5.1908,-2.8238,0;5.3751,-4.5491,0;;3.7888,-3.8462,0;5.7823,-3.6301,0;4.3763,-4.6618,0;-.3065,.9518,0;1.0015,0,0;1.6206,-2.3301,0;-1.2577,1.2604,0;2.5725,.308,0;1.9571,2.211,0;2.2074,-3.1398,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;2.0284,-1.417,0;.6259,-2.4334,0;2.7942,-3.9495,0;6.7765,-3.5224,0;3.9711,-5.5761,0;3.9021,-2.5228,0;5.3933,-2.3667,0;5.6709,-4.9522,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.0482,.4618,0;2.0967,.1542,0;2.7263,-.1677,0;1.4814,2.0571,0;2.4328,2.3648,0;1.8033,2.6867,0;1.8025,-3.4332,0;2.6122,-2.8464,0;2.7405,1.4133,0;2.5257,-1.3654,0;
Duplicates	CHEMBL5192503
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192503.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192503.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192503.sdf