CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189864 (2532005)

Formula C₁₈H₁₉NO₆

MW 345.35

InChIKey DUOYWWCEWWYNMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.0782

PSA 75.25

MR 91.1192

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.54216

PM7_Total_Energy_ev -4423.80592

PM7_Electronic_Energy_ev -32758.12318

PM7_Dipole_Debye 2.83439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.79

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 356.31

PM7_COSMO_Volue_cubic_ang 387.61

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 7.79

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -4.1695

PM7_Electronigativity_ev 4.1695

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 2.4008742231735947

OPENEYE_Name methyl 6-(3,4-dimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate

SMILES c1cc(c(cc1Nc2cc3c(cc2C(=O)OC)OCCO3)OC)OC

Canonical_SMILES COC(=O)c1cc2OCCOc2cc1Nc1ccc(c(c1)OC)OC

InChI 1/C18H19NO6/c1-21-14-5-4-11(8-15(14)22-2)19-13-10-17-16(24-6-7-25-17)9-12(13)18(20)23-3/h4-5,8-10,19H,6-7H2,1-3H3

InChI_3D 1S/C18H19NO6/c1-21-14-5-4-11(8-15(14)22-2)19-13-10-17-16(24-6-7-25-17)9-12(13)18(20)23-3/h4-5,8-10,19H,6-7H2,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,14,15,5,3,4,7,6,8,11,12,9,10,13,19,20,23,24,25,21,22/rA:44nCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d5;d4s6;s3;s4d9;s2;s5d11;s6;;s14;;;;s7s8;d13;s9s14;s10s15;s11s16;s12s17;s13s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:-1.7274,-3.7594,0;-1.7304,-4.7595,0;.8679,.5078,0;.8679,-1.5035,0;.0077,-3.7596,0;;-.8628,-3.2569,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.8599,-5.2621,0;.0136,-4.7647,0;-.8675,.4975,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7304,-6.7595,0;.8796,-6.2647,0;-2.5995,.4925,0;-.8653,-1.5069,0;-.8704,1.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8628,-6.2621,0;.8796,-5.2647,0;-1.732,-.005,0;-2.1604,-3.5094,0;-2.1638,-5.0088,0;.8679,1.0078,0;.8677,-2.0035,0;.44,-3.5083,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-1.4816,-7.1932,0;-1.9791,-6.3257,0;-2.1641,-7.0082,0;.3796,-6.2647,0;.8796,-6.7647,0;1.3796,-6.2647,0;-2.8483,.0587,0;-3.0332,.7412,0;-2.3508,.9262,0;-1.2987,-1.2575,0;

Duplicates CHEMBL5189864

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189864.sdf

Formula	C₁₈H₁₉NO₆
MW	345.35
InChIKey	DUOYWWCEWWYNMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.0782
PSA	75.25
MR	91.1192
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.54216
PM7_Total_Energy_ev	-4423.80592
PM7_Electronic_Energy_ev	-32758.12318
PM7_Dipole_Debye	2.83439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.79
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	356.31
PM7_COSMO_Volue_cubic_ang	387.61
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	7.79
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-4.1695
PM7_Electronigativity_ev	4.1695
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	2.4008742231735947
OPENEYE_Name	methyl 6-(3,4-dimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILES	c1cc(c(cc1Nc2cc3c(cc2C(=O)OC)OCCO3)OC)OC
Canonical_SMILES	COC(=O)c1cc2OCCOc2cc1Nc1ccc(c(c1)OC)OC
InChI	1/C18H19NO6/c1-21-14-5-4-11(8-15(14)22-2)19-13-10-17-16(24-6-7-25-17)9-12(13)18(20)23-3/h4-5,8-10,19H,6-7H2,1-3H3
InChI_3D	1S/C18H19NO6/c1-21-14-5-4-11(8-15(14)22-2)19-13-10-17-16(24-6-7-25-17)9-12(13)18(20)23-3/h4-5,8-10,19H,6-7H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,14,15,5,3,4,7,6,8,11,12,9,10,13,19,20,23,24,25,21,22/rA:44nCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d5;d4s6;s3;s4d9;s2;s5d11;s6;;s14;;;;s7s8;d13;s9s14;s10s15;s11s16;s12s17;s13s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:-1.7274,-3.7594,0;-1.7304,-4.7595,0;.8679,.5078,0;.8679,-1.5035,0;.0077,-3.7596,0;;-.8628,-3.2569,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.8599,-5.2621,0;.0136,-4.7647,0;-.8675,.4975,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.7304,-6.7595,0;.8796,-6.2647,0;-2.5995,.4925,0;-.8653,-1.5069,0;-.8704,1.4975,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8628,-6.2621,0;.8796,-5.2647,0;-1.732,-.005,0;-2.1604,-3.5094,0;-2.1638,-5.0088,0;.8679,1.0078,0;.8677,-2.0035,0;.44,-3.5083,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-1.4816,-7.1932,0;-1.9791,-6.3257,0;-2.1641,-7.0082,0;.3796,-6.2647,0;.8796,-6.7647,0;1.3796,-6.2647,0;-2.8483,.0587,0;-3.0332,.7412,0;-2.3508,.9262,0;-1.2987,-1.2575,0;
Duplicates	CHEMBL5189864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189864.sdf