CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188918 (2530927)

Formula C₂₀H₁₈Cl₂N₄O₅

MW 465.29

InChIKey LTUZXVBKPTUGTE-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.1742

PSA 115.58

MR 114.901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.93589

PM7_Total_Energy_ev -5450.7322

PM7_Electronic_Energy_ev -40241.51362

PM7_Dipole_Debye 6.86616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 464.23

PM7_COSMO_Volue_cubic_ang 498.23

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 3.2832323459006583

OPENEYE_Name 2-(4-chloro-3-methyl-phenoxy)-~{N}-[4-[[2-(4-chloro-3-methyl-phenoxy)acetyl]amino]-1,2,5-oxadiazol-3-yl]acetamide

SMILES c1cc(c(cc1OCC(=O)Nc2c(non2)NC(=O)COc3ccc(c(c3)C)Cl)C)Cl

Canonical_SMILES O=C(Nc1nonc1NC(=O)COc1ccc(c(c1)C)Cl)COc1ccc(c(c1)C)Cl

InChI 1/C20H18Cl2N4O5/c1-11-7-13(3-5-15(11)21)29-9-17(27)23-19-20(26-31-25-19)24-18(28)10-30-14-4-6-16(22)12(2)8-14/h3-8H,9-10H2,1-2H3,(H,23,25,27)(H,24,26,28)/f/h23-24H

InChI_3D 1S/C20H18Cl2N4O5/c1-11-7-13(3-5-15(11)21)29-9-17(27)23-19-20(26-31-25-19)24-18(28)10-30-14-4-6-16(22)12(2)8-14/h3-8H,9-10H2,1-2H3,(H,23,25,27)(H,24,26,28)

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,19,20,7,8,9,10,11,12,15,16,13,14,30,31,23,24,21,22,25,26,28,29,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d5;s2d6;s3d7;s4d8;;s13;;;s7;s8;s15;s16;d13;d14;s13s15;s14s16;d15;d16;s21s22;s9s19;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:-1.3607,-3.3359,0;5.1564,-1.3083,0;-.953,-4.2548,0;6.1562,-1.2044,0;-2.9466,-4.0395,0;5.3357,-3.034,0;-2.5389,-4.9584,0;6.3355,-2.9301,0;-2.3554,-3.233,0;4.7512,-2.2225,0;-1.5401,-5.0706,0;6.7509,-2.0148,0;;1.0015,0,0;-1.5832,-.7024,0;2.583,-.7064,0;-3.1302,-5.7649,0;6.9199,-3.7416,0;-2.1721,-1.5107,0;3.1698,-1.5161,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.9888,.2117,0;2.9908,.2067,0;.5008,1.5426,0;-2.7609,-2.3189,0;3.7566,-2.3258,0;-1.1346,-5.9847,0;7.7455,-1.9115,0;-1.0668,-2.9314,0;4.8624,-.9038,0;-.4557,-4.3062,0;6.3588,-.7473,0;-3.4437,-3.9859,0;5.1311,-3.4902,0;-3.5334,-5.4693,0;-2.7269,-6.0605,0;-3.4258,-6.1681,0;6.5142,-4.0338,0;7.3257,-3.4493,0;7.2121,-4.1473,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;2.7649,-1.8095,0;3.5746,-1.2227,0;-.3861,-1.2653,0;1.3844,-1.2663,0;

Duplicates CHEMBL5188918

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188918.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188918.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188918.sdf

Formula	C₂₀H₁₈Cl₂N₄O₅
MW	465.29
InChIKey	LTUZXVBKPTUGTE-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.1742
PSA	115.58
MR	114.901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.93589
PM7_Total_Energy_ev	-5450.7322
PM7_Electronic_Energy_ev	-40241.51362
PM7_Dipole_Debye	6.86616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	464.23
PM7_COSMO_Volue_cubic_ang	498.23
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	3.2832323459006583
OPENEYE_Name	2-(4-chloro-3-methyl-phenoxy)-~{N}-[4-[[2-(4-chloro-3-methyl-phenoxy)acetyl]amino]-1,2,5-oxadiazol-3-yl]acetamide
SMILES	c1cc(c(cc1OCC(=O)Nc2c(non2)NC(=O)COc3ccc(c(c3)C)Cl)C)Cl
Canonical_SMILES	O=C(Nc1nonc1NC(=O)COc1ccc(c(c1)C)Cl)COc1ccc(c(c1)C)Cl
InChI	1/C20H18Cl2N4O5/c1-11-7-13(3-5-15(11)21)29-9-17(27)23-19-20(26-31-25-19)24-18(28)10-30-14-4-6-16(22)12(2)8-14/h3-8H,9-10H2,1-2H3,(H,23,25,27)(H,24,26,28)/f/h23-24H
InChI_3D	1S/C20H18Cl2N4O5/c1-11-7-13(3-5-15(11)21)29-9-17(27)23-19-20(26-31-25-19)24-18(28)10-30-14-4-6-16(22)12(2)8-14/h3-8H,9-10H2,1-2H3,(H,23,25,27)(H,24,26,28)
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,19,20,7,8,9,10,11,12,15,16,13,14,30,31,23,24,21,22,25,26,28,29,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClClHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d5;s2d6;s3d7;s4d8;;s13;;;s7;s8;s15;s16;d13;d14;s13s15;s14s16;d15;d16;s21s22;s9s19;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:-1.3607,-3.3359,0;5.1564,-1.3083,0;-.953,-4.2548,0;6.1562,-1.2044,0;-2.9466,-4.0395,0;5.3357,-3.034,0;-2.5389,-4.9584,0;6.3355,-2.9301,0;-2.3554,-3.233,0;4.7512,-2.2225,0;-1.5401,-5.0706,0;6.7509,-2.0148,0;;1.0015,0,0;-1.5832,-.7024,0;2.583,-.7064,0;-3.1302,-5.7649,0;6.9199,-3.7416,0;-2.1721,-1.5107,0;3.1698,-1.5161,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.9888,.2117,0;2.9908,.2067,0;.5008,1.5426,0;-2.7609,-2.3189,0;3.7566,-2.3258,0;-1.1346,-5.9847,0;7.7455,-1.9115,0;-1.0668,-2.9314,0;4.8624,-.9038,0;-.4557,-4.3062,0;6.3588,-.7473,0;-3.4437,-3.9859,0;5.1311,-3.4902,0;-3.5334,-5.4693,0;-2.7269,-6.0605,0;-3.4258,-6.1681,0;6.5142,-4.0338,0;7.3257,-3.4493,0;7.2121,-4.1473,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;2.7649,-1.8095,0;3.5746,-1.2227,0;-.3861,-1.2653,0;1.3844,-1.2663,0;
Duplicates	CHEMBL5188918
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188918.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188918.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188918.sdf