CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111582_t0 (12633)

Formula C₂₀H₁₇ClN₂O₄

MW 384.82

InChIKey VDOJIDANOLMWHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 3.1726

PSA 68.2

MR 110.572

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.42692

PM7_Total_Energy_ev -4504.03703

PM7_Electronic_Energy_ev -33686.60789

PM7_Dipole_Debye 8.63183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 383.5

PM7_COSMO_Volue_cubic_ang 434.62

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 3.4279905871091256

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

SMILES c1cc(c(cc1C=C2C(=NN(C2=O)C(=O)c3ccc(cc3)Cl)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)/C=C/1C(=NN(C1=O)C(=O)c1ccc(cc1)Cl)C

InChI 1/C20H17ClN2O4/c1-12-16(10-13-4-9-17(26-2)18(11-13)27-3)20(25)23(22-12)19(24)14-5-7-15(21)8-6-14/h4-11H,1-3H3

InChI_3D 1S/C20H17ClN2O4/c1-12-16(10-13-4-9-17(26-2)18(11-13)27-3)20(25)23(22-12)19(24)14-5-7-15(21)8-6-14/h4-11H,1-3H3/b16-10+

AuxInfo 1/0/N:18,19,20,1,2,3,5,6,4,16,7,14,9,8,12,13,10,11,17,15,27,21,22,24,23,25,26/E:(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;s13;s13;s9w13;s8;s14;;;d14;s15s17s21;d15;d17;s10s19;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-.771,-2.5314,0;3.4265,2.5423,0;1.7299,2.9054,0;-.3694,-3.4473,0;3.6368,3.5252,0;1.9403,3.8883,0;.8161,-1.8302,0;2.4741,2.2373,0;-.1833,-1.7223,0;.63,-3.5551,0;1.2278,-2.7471,0;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;.4391,-5.2766,0;2.812,-2.047,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;1.0315,-4.471,0;2.222,-2.8544,0;3.1041,5.1811,0;-1.2681,-2.4778,0;3.7971,2.2066,0;1.2544,2.7508,0;-.665,-3.8506,0;4.113,3.6776,0;1.5682,4.2223,0;1.1099,-1.4256,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.0363,-4.9804,0;.8419,-5.5728,0;.1429,-5.6795,0;2.4084,-1.752,0;3.2157,-2.342,0;3.1071,-1.6433,0;

Duplicates CHEMBL111582_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t0.sdf

Formula	C₂₀H₁₇ClN₂O₄
MW	384.82
InChIKey	VDOJIDANOLMWHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	3.1726
PSA	68.2
MR	110.572
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.42692
PM7_Total_Energy_ev	-4504.03703
PM7_Electronic_Energy_ev	-33686.60789
PM7_Dipole_Debye	8.63183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	383.5
PM7_COSMO_Volue_cubic_ang	434.62
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	3.4279905871091256
OPENEYE_Name	(4~{E})-2-(4-chlorobenzoyl)-4-[(3,4-dimethoxyphenyl)methylene]-5-methyl-pyrazol-3-one
SMILES	c1cc(c(cc1C=C2C(=NN(C2=O)C(=O)c3ccc(cc3)Cl)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)/C=C/1C(=NN(C1=O)C(=O)c1ccc(cc1)Cl)C
InChI	1/C20H17ClN2O4/c1-12-16(10-13-4-9-17(26-2)18(11-13)27-3)20(25)23(22-12)19(24)14-5-7-15(21)8-6-14/h4-11H,1-3H3
InChI_3D	1S/C20H17ClN2O4/c1-12-16(10-13-4-9-17(26-2)18(11-13)27-3)20(25)23(22-12)19(24)14-5-7-15(21)8-6-14/h4-11H,1-3H3/b16-10+
AuxInfo	1/0/N:18,19,20,1,2,3,5,6,4,16,7,14,9,8,12,13,10,11,17,15,27,21,22,24,23,25,26/E:(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;s13;s13;s9w13;s8;s14;;;d14;s15s17s21;d15;d17;s10s19;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-.771,-2.5314,0;3.4265,2.5423,0;1.7299,2.9054,0;-.3694,-3.4473,0;3.6368,3.5252,0;1.9403,3.8883,0;.8161,-1.8302,0;2.4741,2.2373,0;-.1833,-1.7223,0;.63,-3.5551,0;1.2278,-2.7471,0;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;.4391,-5.2766,0;2.812,-2.047,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;1.0315,-4.471,0;2.222,-2.8544,0;3.1041,5.1811,0;-1.2681,-2.4778,0;3.7971,2.2066,0;1.2544,2.7508,0;-.665,-3.8506,0;4.113,3.6776,0;1.5682,4.2223,0;1.1099,-1.4256,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.0363,-4.9804,0;.8419,-5.5728,0;.1429,-5.6795,0;2.4084,-1.752,0;3.2157,-2.342,0;3.1071,-1.6433,0;
Duplicates	CHEMBL111582_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111582_t0.sdf