CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109453_s0 (10150)

Formula C₁₉H₁₉ClN₂O₆

MW 406.82

InChIKey CWANEKNGPVYVPP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.5825

PSA 97.33

MR 104.731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.92485

PM7_Total_Energy_ev -4997.7258

PM7_Electronic_Energy_ev -39696.02311

PM7_Dipole_Debye 6.91204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 394.39

PM7_COSMO_Volue_cubic_ang 455.86

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.9122973116931945

OPENEYE_Name ~{N}-[(3~{S},4~{R})-3-chloro-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-1-yl]-2-hydroxy-benzamide

SMILES c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3cc(c(c(c3)OC)OC)OC)Cl)O

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccccc1O

InChI 1/C19H19ClN2O6/c1-26-13-8-10(9-14(27-2)17(13)28-3)16-15(20)19(25)22(16)21-18(24)11-6-4-5-7-12(11)23/h4-9,15-16,23H,1-3H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H19ClN2O6/c1-26-13-8-10(9-14(27-2)17(13)28-3)16-15(20)19(25)22(16)21-18(24)11-6-4-5-7-12(11)23/h4-9,15-16,23H,1-3H3,(H,21,24)/t15-,16+/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,8,7,9,10,11,16,15,12,14,13,28,21,20,24,23,22,25,26,27/E:(1,2)(8,9)(13,14)(26,27)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;;s7;s8;s13s15;;;;s13s15;s14s20;d13;d14;s9;s10s17;s11s18;s12s19;s16;s1;s2;s3;s4;s5;s6;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s24;/rC:3.8521,3.8045,0;3.6039,4.7733,0;3.1413,3.101,0;2.635,5.0412,0;.1248,-1.4982,0;1.8598,-1.507,0;2.1725,3.369,0;.9948,-1.0051,0;1.9145,4.3405,0;.1196,-2.5033,0;1.8546,-2.5122,0;.9845,-3.0155,0;.0051,.9999,0;1.4618,2.6655,0;.9999,-.0051,0;;-1.6123,-2.4894,0;2.7174,-4.0141,0;.1109,-4.511,0;1.005,.9948,0;1.7157,1.6983,0;-.6984,1.7106,0;.4972,2.9293,0;.9506,4.6071,0;-.7504,-2.9964,0;2.7196,-3.0141,0;.9794,-4.0154,0;-1,.0051,0;4.334,3.6712,0;3.9608,5.1234,0;3.2676,2.6172,0;2.511,5.5256,0;-.3066,-1.2453,0;2.2937,-1.2586,0;1.4999,-.0077,0;-.0026,-.5,0;-1.3589,-2.0584,0;-1.8658,-2.9204,0;-2.0433,-2.2359,0;2.2174,-4.013,0;3.2174,-4.0151,0;2.7163,-4.514,0;-.1369,-4.0767,0;-.3234,-4.7588,0;.3587,-4.9453,0;2.198,1.5664,0;.8251,5.091,0;

Duplicates CHEMBL109453_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109453_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109453_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109453_s0.sdf

Formula	C₁₉H₁₉ClN₂O₆
MW	406.82
InChIKey	CWANEKNGPVYVPP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.5825
PSA	97.33
MR	104.731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.92485
PM7_Total_Energy_ev	-4997.7258
PM7_Electronic_Energy_ev	-39696.02311
PM7_Dipole_Debye	6.91204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	394.39
PM7_COSMO_Volue_cubic_ang	455.86
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.9122973116931945
OPENEYE_Name	~{N}-[(3~{S},4~{R})-3-chloro-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-1-yl]-2-hydroxy-benzamide
SMILES	c1ccc(c(c1)C(=O)NN2C(=O)C(C2c3cc(c(c(c3)OC)OC)OC)Cl)O
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@@H]1[C@H](Cl)C(=O)N1NC(=O)c1ccccc1O
InChI	1/C19H19ClN2O6/c1-26-13-8-10(9-14(27-2)17(13)28-3)16-15(20)19(25)22(16)21-18(24)11-6-4-5-7-12(11)23/h4-9,15-16,23H,1-3H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H19ClN2O6/c1-26-13-8-10(9-14(27-2)17(13)28-3)16-15(20)19(25)22(16)21-18(24)11-6-4-5-7-12(11)23/h4-9,15-16,23H,1-3H3,(H,21,24)/t15-,16+/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,8,7,9,10,11,16,15,12,14,13,28,21,20,24,23,22,25,26,27/E:(1,2)(8,9)(13,14)(26,27)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;;s7;s8;s13s15;;;;s13s15;s14s20;d13;d14;s9;s10s17;s11s18;s12s19;s16;s1;s2;s3;s4;s5;s6;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s24;/rC:3.8521,3.8045,0;3.6039,4.7733,0;3.1413,3.101,0;2.635,5.0412,0;.1248,-1.4982,0;1.8598,-1.507,0;2.1725,3.369,0;.9948,-1.0051,0;1.9145,4.3405,0;.1196,-2.5033,0;1.8546,-2.5122,0;.9845,-3.0155,0;.0051,.9999,0;1.4618,2.6655,0;.9999,-.0051,0;;-1.6123,-2.4894,0;2.7174,-4.0141,0;.1109,-4.511,0;1.005,.9948,0;1.7157,1.6983,0;-.6984,1.7106,0;.4972,2.9293,0;.9506,4.6071,0;-.7504,-2.9964,0;2.7196,-3.0141,0;.9794,-4.0154,0;-1,.0051,0;4.334,3.6712,0;3.9608,5.1234,0;3.2676,2.6172,0;2.511,5.5256,0;-.3066,-1.2453,0;2.2937,-1.2586,0;1.4999,-.0077,0;-.0026,-.5,0;-1.3589,-2.0584,0;-1.8658,-2.9204,0;-2.0433,-2.2359,0;2.2174,-4.013,0;3.2174,-4.0151,0;2.7163,-4.514,0;-.1369,-4.0767,0;-.3234,-4.7588,0;.3587,-4.9453,0;2.198,1.5664,0;.8251,5.091,0;
Duplicates	CHEMBL109453_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109453_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109453_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109453_s0.sdf