CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110266_t0 (11095)

Formula C₂₁H₁₉ClN₂O₅

MW 414.84

InChIKey OIBGKDWRHLRRSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 3.1812

PSA 77.43

MR 117.064

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.32938

PM7_Total_Energy_ev -4948.75384

PM7_Electronic_Energy_ev -38758.16673

PM7_Dipole_Debye 8.1417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 400.49

PM7_COSMO_Volue_cubic_ang 469.51

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -5.463

PM7_Electronigativity_ev 5.463

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 3.617499272727273

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

SMILES c1cc(ccc1C(=O)N2C(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)C(=N2)C)Cl

Canonical_SMILES COc1cc(/C=C/2C(=NN(C2=O)C(=O)c2ccc(cc2)Cl)C)cc(c1OC)OC

InChI 1/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11H,1-4H3

InChI_3D 1S/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11H,1-4H3/b16-9+

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,16,5,6,14,8,7,12,13,9,10,11,17,15,29,22,23,25,24,26,27,28/E:(2,3)(5,6)(7,8)(10,11)(17,18)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;;s13;s13;s8w13;s7;s14;;;;d14;s15s17s22;d15;d17;s9s19;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:3.4265,2.5423,0;1.7299,2.9054,0;3.6368,3.5252,0;1.9403,3.8883,0;-2.9155,-1.433,0;-2.7319,.2922,0;2.4741,2.2373,0;-2.329,-.623,0;-3.9151,-1.3266,0;-3.7315,.3986,0;-4.3281,-.4103,0;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;-4.0933,-3.0495,0;-3.5431,2.1204,0;-5.728,.6096,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;-4.5015,-2.1366,0;-4.1343,1.3139,0;-5.3225,-.3044,0;3.1041,5.1811,0;3.7971,2.2066,0;1.2544,2.7508,0;4.113,3.6776,0;1.5682,4.2223,0;-2.7121,-1.8898,0;-2.4369,.6959,0;-.3861,-1.2653,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-3.6369,-2.8454,0;-4.5498,-3.2536,0;-3.8892,-3.5059,0;-3.1398,1.8248,0;-3.9463,2.416,0;-3.2475,2.5237,0;-5.271,.8124,0;-6.1851,.4069,0;-5.9308,1.0667,0;

Duplicates CHEMBL110266_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t0.sdf

Formula	C₂₁H₁₉ClN₂O₅
MW	414.84
InChIKey	OIBGKDWRHLRRSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	3.1812
PSA	77.43
MR	117.064
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.32938
PM7_Total_Energy_ev	-4948.75384
PM7_Electronic_Energy_ev	-38758.16673
PM7_Dipole_Debye	8.1417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	400.49
PM7_COSMO_Volue_cubic_ang	469.51
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-5.463
PM7_Electronigativity_ev	5.463
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	3.617499272727273
OPENEYE_Name	(4~{E})-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylene]pyrazol-3-one
SMILES	c1cc(ccc1C(=O)N2C(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)C(=N2)C)Cl
Canonical_SMILES	COc1cc(/C=C/2C(=NN(C2=O)C(=O)c2ccc(cc2)Cl)C)cc(c1OC)OC
InChI	1/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11H,1-4H3
InChI_3D	1S/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11H,1-4H3/b16-9+
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,16,5,6,14,8,7,12,13,9,10,11,17,15,29,22,23,25,24,26,27,28/E:(2,3)(5,6)(7,8)(10,11)(17,18)(27,28)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;;s13;s13;s8w13;s7;s14;;;;d14;s15s17s22;d15;d17;s9s19;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:3.4265,2.5423,0;1.7299,2.9054,0;3.6368,3.5252,0;1.9403,3.8883,0;-2.9155,-1.433,0;-2.7319,.2922,0;2.4741,2.2373,0;-2.329,-.623,0;-3.9151,-1.3266,0;-3.7315,.3986,0;-4.3281,-.4103,0;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;-4.0933,-3.0495,0;-3.5431,2.1204,0;-5.728,.6096,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;-4.5015,-2.1366,0;-4.1343,1.3139,0;-5.3225,-.3044,0;3.1041,5.1811,0;3.7971,2.2066,0;1.2544,2.7508,0;4.113,3.6776,0;1.5682,4.2223,0;-2.7121,-1.8898,0;-2.4369,.6959,0;-.3861,-1.2653,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-3.6369,-2.8454,0;-4.5498,-3.2536,0;-3.8892,-3.5059,0;-3.1398,1.8248,0;-3.9463,2.416,0;-3.2475,2.5237,0;-5.271,.8124,0;-6.1851,.4069,0;-5.9308,1.0667,0;
Duplicates	CHEMBL110266_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110266_t0.sdf