CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194428 (2537037)

Formula C₁₁H₅Cl₂N₃O₂

MW 282.09

InChIKey XTPYKTMUWMXBMC-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.52478

PSA 89.77

MR 65.2202

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.3225

PM7_Total_Energy_ev -3099.32777

PM7_Electronic_Energy_ev -17815.09038

PM7_Dipole_Debye 5.99126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev -1.777

PM7_COSMO_Area_square_ang 268.84

PM7_COSMO_Volue_cubic_ang 285.23

PM7_Electron_Affinity_ev 1.777

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -6.033

PM7_Electronigativity_ev 6.033

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 4.2759738016917295

OPENEYE_Name 5-(4,5-dichloro-2-hydroxy-benzoyl)-1~{H}-pyrazole-3-carbonitrile

SMILES C(#N)c1cc([nH]n1)C(=O)c2cc(c(cc2O)Cl)Cl

Canonical_SMILES N#Cc1n[nH]c(c1)C(=O)c1cc(Cl)c(cc1O)Cl

InChI 1/C11H5Cl2N3O2/c12-7-2-6(10(17)3-8(7)13)11(18)9-1-5(4-14)15-16-9/h1-3,17H,(H,15,16)/f/h16H

InChI_3D 1S/C11H5Cl2N3O2/c12-7-2-6(10(17)3-8(7)13)11(18)9-1-5(4-14)15-16-9/h1-3,17H,(H,15,16)

AuxInfo 1/1/N:2,3,4,1,5,6,8,9,10,7,11,17,18,12,13,14,16,15/F:m/rA:23nCCCCCCCCCCCNNNOOClClHHHHH/rB:;;;s1s2;d3;d4s6;s3;s4d8;d2;s6s10;t1;d5;s10s13;d11;s7;s8;s9;s2;s3;s4;s14;s16;/rC:-1.2577,1.2604,0;;.1855,-1.8232,0;1.3597,-3.4486,0;-.3065,.9518,0;1.1805,-1.7228,0;1.7696,-2.5308,0;-.2245,-2.741,0;.3606,-3.5584,0;1.0015,0,0;1.5883,-.8097,0;-2.2089,1.5691,0;.5008,1.5426,0;1.3133,.9518,0;2.583,-.7064,0;2.7641,-2.4261,0;-1.2194,-2.8414,0;-.0473,-4.4714,0;-.2944,-.4041,0;-.1073,-1.4179,0;1.6543,-3.8526,0;1.789,1.1056,0;3.0581,-2.8305,0;

Duplicates CHEMBL5194428

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194428.sdf

Formula	C₁₁H₅Cl₂N₃O₂
MW	282.09
InChIKey	XTPYKTMUWMXBMC-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.52478
PSA	89.77
MR	65.2202
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.3225
PM7_Total_Energy_ev	-3099.32777
PM7_Electronic_Energy_ev	-17815.09038
PM7_Dipole_Debye	5.99126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	-1.777
PM7_COSMO_Area_square_ang	268.84
PM7_COSMO_Volue_cubic_ang	285.23
PM7_Electron_Affinity_ev	1.777
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-6.033
PM7_Electronigativity_ev	6.033
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	4.2759738016917295
OPENEYE_Name	5-(4,5-dichloro-2-hydroxy-benzoyl)-1~{H}-pyrazole-3-carbonitrile
SMILES	C(#N)c1cc([nH]n1)C(=O)c2cc(c(cc2O)Cl)Cl
Canonical_SMILES	N#Cc1n[nH]c(c1)C(=O)c1cc(Cl)c(cc1O)Cl
InChI	1/C11H5Cl2N3O2/c12-7-2-6(10(17)3-8(7)13)11(18)9-1-5(4-14)15-16-9/h1-3,17H,(H,15,16)/f/h16H
InChI_3D	1S/C11H5Cl2N3O2/c12-7-2-6(10(17)3-8(7)13)11(18)9-1-5(4-14)15-16-9/h1-3,17H,(H,15,16)
AuxInfo	1/1/N:2,3,4,1,5,6,8,9,10,7,11,17,18,12,13,14,16,15/F:m/rA:23nCCCCCCCCCCCNNNOOClClHHHHH/rB:;;;s1s2;d3;d4s6;s3;s4d8;d2;s6s10;t1;d5;s10s13;d11;s7;s8;s9;s2;s3;s4;s14;s16;/rC:-1.2577,1.2604,0;;.1855,-1.8232,0;1.3597,-3.4486,0;-.3065,.9518,0;1.1805,-1.7228,0;1.7696,-2.5308,0;-.2245,-2.741,0;.3606,-3.5584,0;1.0015,0,0;1.5883,-.8097,0;-2.2089,1.5691,0;.5008,1.5426,0;1.3133,.9518,0;2.583,-.7064,0;2.7641,-2.4261,0;-1.2194,-2.8414,0;-.0473,-4.4714,0;-.2944,-.4041,0;-.1073,-1.4179,0;1.6543,-3.8526,0;1.789,1.1056,0;3.0581,-2.8305,0;
Duplicates	CHEMBL5194428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194428.sdf