CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186385 (2528236)

Formula C₁₉H₂₂ClNO₆

MW 395.84

InChIKey WIVTUPODUZSJGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.1986

PSA 77.46

MR 102.93

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.09301

PM7_Total_Energy_ev -4853.5695

PM7_Electronic_Energy_ev -38902.82742

PM7_Dipole_Debye 2.66028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 387.43

PM7_COSMO_Volue_cubic_ang 453.54

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.4037203219315897

OPENEYE_Name 2-chloro-~{N}-(3-hydroxy-4-methoxy-phenyl)-~{N}-[(3,4,5-trimethoxyphenyl)methyl]acetamide

SMILES c1cc(c(cc1N(C(=O)CCl)Cc2cc(c(c(c2)OC)OC)OC)O)OC

Canonical_SMILES ClCC(=O)N(c1ccc(c(c1)O)OC)Cc1cc(OC)c(c(c1)OC)OC

InChI 1/C19H22ClNO6/c1-24-15-6-5-13(9-14(15)22)21(18(23)10-20)11-12-7-16(25-2)19(27-4)17(8-12)26-3/h5-9,22H,10-11H2,1-4H3

InChI_3D 1S/C19H22ClNO6/c1-24-15-6-5-13(9-14(15)22)21(18(23)10-20)11-12-7-16(25-2)19(27-4)17(8-12)26-3/h5-9,22H,10-11H2,1-4H3

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,19,18,6,7,11,8,9,10,13,12,27,20,22,21,23,24,25,26/E:(2,3)(7,8)(16,17)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;s3;d4;s5d8;d9s10;;;;;;s6;s13;s7s13s18;d13;s11;s8s14;s9s15;s10s16;s12s17;s19;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;2.5967,-2.5025,0;.8617,-2.5,0;.8675,1.5027,0;1.7299,-2.0038,0;.8675,.4975,0;-.8675,1.5027,0;2.5952,-3.5077,0;.8602,-3.5052,0;0,2.0104,0;1.727,-4.0142,0;2.5995,.495,0;-2.3886,3.3732,0;4.3273,-3.5051,0;-.0124,-5.0014,0;2.5908,-5.5154,0;1.7313,-1.0038,0;3.4648,-.0063,0;1.7328,-.0038,0;2.601,1.495,0;0,3.0104,0;-2.3856,2.3732,0;3.462,-4.0064,0;-.008,-4.0014,0;1.7255,-5.0142,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;3.0297,-2.2525,0;.4294,-2.2487,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.0766,-3.0725,0;4.5779,-3.9377,0;4.7599,-3.2545,0;.4876,-5.0036,0;-.5124,-4.9992,0;-.0146,-5.5014,0;2.8415,-5.0828,0;2.3402,-5.9481,0;3.0235,-5.766,0;2.2313,-1.0045,0;1.2313,-1.003,0;3.2142,-.4389,0;3.7155,.4264,0;.433,3.2604,0;

Duplicates CHEMBL5186385

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186385.sdf

Formula	C₁₉H₂₂ClNO₆
MW	395.84
InChIKey	WIVTUPODUZSJGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.1986
PSA	77.46
MR	102.93
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.09301
PM7_Total_Energy_ev	-4853.5695
PM7_Electronic_Energy_ev	-38902.82742
PM7_Dipole_Debye	2.66028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	387.43
PM7_COSMO_Volue_cubic_ang	453.54
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.4037203219315897
OPENEYE_Name	2-chloro-~{N}-(3-hydroxy-4-methoxy-phenyl)-~{N}-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILES	c1cc(c(cc1N(C(=O)CCl)Cc2cc(c(c(c2)OC)OC)OC)O)OC
Canonical_SMILES	ClCC(=O)N(c1ccc(c(c1)O)OC)Cc1cc(OC)c(c(c1)OC)OC
InChI	1/C19H22ClNO6/c1-24-15-6-5-13(9-14(15)22)21(18(23)10-20)11-12-7-16(25-2)19(27-4)17(8-12)26-3/h5-9,22H,10-11H2,1-4H3
InChI_3D	1S/C19H22ClNO6/c1-24-15-6-5-13(9-14(15)22)21(18(23)10-20)11-12-7-16(25-2)19(27-4)17(8-12)26-3/h5-9,22H,10-11H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,19,18,6,7,11,8,9,10,13,12,27,20,22,21,23,24,25,26/E:(2,3)(7,8)(16,17)(25,26)/rA:49nCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;s3;d4;s5d8;d9s10;;;;;;s6;s13;s7s13s18;d13;s11;s8s14;s9s15;s10s16;s12s17;s19;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;2.5967,-2.5025,0;.8617,-2.5,0;.8675,1.5027,0;1.7299,-2.0038,0;.8675,.4975,0;-.8675,1.5027,0;2.5952,-3.5077,0;.8602,-3.5052,0;0,2.0104,0;1.727,-4.0142,0;2.5995,.495,0;-2.3886,3.3732,0;4.3273,-3.5051,0;-.0124,-5.0014,0;2.5908,-5.5154,0;1.7313,-1.0038,0;3.4648,-.0063,0;1.7328,-.0038,0;2.601,1.495,0;0,3.0104,0;-2.3856,2.3732,0;3.462,-4.0064,0;-.008,-4.0014,0;1.7255,-5.0142,0;4.3301,-.5075,0;0,-.5,0;-1.3001,.2469,0;3.0297,-2.2525,0;.4294,-2.2487,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.0766,-3.0725,0;4.5779,-3.9377,0;4.7599,-3.2545,0;.4876,-5.0036,0;-.5124,-4.9992,0;-.0146,-5.5014,0;2.8415,-5.0828,0;2.3402,-5.9481,0;3.0235,-5.766,0;2.2313,-1.0045,0;1.2313,-1.003,0;3.2142,-.4389,0;3.7155,.4264,0;.433,3.2604,0;
Duplicates	CHEMBL5186385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186385.sdf