CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111607_t0 (12657)

Formula C₁₈H₁₃ClN₂O₃

MW 340.77

InChIKey ZYAUVKJDEMGGOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 2.861

PSA 69.97

MR 99.6105

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.24063

PM7_Total_Energy_ev -3909.82074

PM7_Electronic_Energy_ev -27353.90975

PM7_Dipole_Debye 7.53058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 339.33

PM7_COSMO_Volue_cubic_ang 382.68

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -5.6225

PM7_Electronigativity_ev 5.6225

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 3.7611548185603807

OPENEYE_Name (4~{E})-2-(4-chlorobenzoyl)-4-[(3-hydroxyphenyl)methylene]-5-methyl-pyrazol-3-one

SMILES c1cc(cc(c1)O)C=C2C(=NN(C2=O)C(=O)c3ccc(cc3)Cl)C

Canonical_SMILES Clc1ccc(cc1)C(=O)N1N=C(/C(=Cc2cccc(c2)O)/C1=O)C

InChI 1/C18H13ClN2O3/c1-11-16(10-12-3-2-4-15(22)9-12)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10,22H,1H3

InChI_3D 1S/C18H13ClN2O3/c1-11-16(10-12-3-2-4-15(22)9-12)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10,22H,1H3/b16-10+

AuxInfo 1/0/N:18,1,2,5,3,4,6,7,8,16,14,10,9,12,11,13,17,15,24,19,20,23,22,21/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;;s13;s13;s10w13;s9;s14;d14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s23;/rC:-.0653,-4.1329,0;-.4668,-3.217,0;3.4265,2.5423,0;1.7299,2.9054,0;.9341,-4.2407,0;3.6368,3.5252,0;1.9403,3.8883,0;1.1202,-2.5157,0;2.4741,2.2373,0;.1208,-2.4079,0;1.532,-3.4327,0;2.8948,4.2032,0;;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;2.5262,-3.54,0;3.1041,5.1811,0;-.3609,-4.5361,0;-.964,-3.1634,0;3.7971,2.2066,0;1.2544,2.7508,0;1.1349,-4.6986,0;4.113,3.6776,0;1.5682,4.2223,0;1.4141,-2.1112,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.7283,-3.9973,0;

Duplicates CHEMBL111607_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t0.sdf

Formula	C₁₈H₁₃ClN₂O₃
MW	340.77
InChIKey	ZYAUVKJDEMGGOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	2.861
PSA	69.97
MR	99.6105
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.24063
PM7_Total_Energy_ev	-3909.82074
PM7_Electronic_Energy_ev	-27353.90975
PM7_Dipole_Debye	7.53058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	339.33
PM7_COSMO_Volue_cubic_ang	382.68
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-5.6225
PM7_Electronigativity_ev	5.6225
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	3.7611548185603807
OPENEYE_Name	(4~{E})-2-(4-chlorobenzoyl)-4-[(3-hydroxyphenyl)methylene]-5-methyl-pyrazol-3-one
SMILES	c1cc(cc(c1)O)C=C2C(=NN(C2=O)C(=O)c3ccc(cc3)Cl)C
Canonical_SMILES	Clc1ccc(cc1)C(=O)N1N=C(/C(=Cc2cccc(c2)O)/C1=O)C
InChI	1/C18H13ClN2O3/c1-11-16(10-12-3-2-4-15(22)9-12)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10,22H,1H3
InChI_3D	1S/C18H13ClN2O3/c1-11-16(10-12-3-2-4-15(22)9-12)18(24)21(20-11)17(23)13-5-7-14(19)8-6-13/h2-10,22H,1H3/b16-10+
AuxInfo	1/0/N:18,1,2,5,3,4,6,7,8,16,14,10,9,12,11,13,17,15,24,19,20,23,22,21/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;;s13;s13;s10w13;s9;s14;d14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s23;/rC:-.0653,-4.1329,0;-.4668,-3.217,0;3.4265,2.5423,0;1.7299,2.9054,0;.9341,-4.2407,0;3.6368,3.5252,0;1.9403,3.8883,0;1.1202,-2.5157,0;2.4741,2.2373,0;.1208,-2.4079,0;1.532,-3.4327,0;2.8948,4.2032,0;;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;2.5262,-3.54,0;3.1041,5.1811,0;-.3609,-4.5361,0;-.964,-3.1634,0;3.7971,2.2066,0;1.2544,2.7508,0;1.1349,-4.6986,0;4.113,3.6776,0;1.5682,4.2223,0;1.4141,-2.1112,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.7283,-3.9973,0;
Duplicates	CHEMBL111607_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111607_t0.sdf