CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199769 (2542764)

Formula C₁₇H₁₈O₆

MW 318.33

InChIKey CVSJQNICQURCKI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 2.9402

PSA 63.22

MR 83.8105

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.70672

PM7_Total_Energy_ev -4100.64977

PM7_Electronic_Energy_ev -29315.00898

PM7_Dipole_Debye 3.17515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 338.92

PM7_COSMO_Volue_cubic_ang 373.17

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 2.747652578290558

OPENEYE_Name (2-methoxyphenyl) 3,4,5-trimethoxybenzoate

SMILES c1ccc(c(c1)OC(=O)c2cc(c(c(c2)OC)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)Oc1ccccc1OC

InChI 1/C17H18O6/c1-19-12-7-5-6-8-13(12)23-17(18)11-9-14(20-2)16(22-4)15(10-11)21-3/h5-10H,1-4H3

InChI_3D 1S/C17H18O6/c1-19-12-7-5-6-8-13(12)23-17(18)11-9-14(20-2)16(22-4)15(10-11)21-3/h5-10H,1-4H3

AuxInfo 1/0/N:14,15,16,17,2,1,4,3,5,6,7,9,8,10,11,12,13,18,20,21,22,23,19/E:(2,3)(9,10)(14,15)(20,21)/rA:41nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;s5;d6;d10s11;s7;;;;;d13;s8s13;s9s14;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.4686,2.9925,0;2.6055,4.4976,0;2.6054,3.4976,0;.8675,1.5027,0;0,2.0104,0;4.3406,3.4925,0;3.4775,4.9976,0;4.3495,4.4976,0;1.7379,3.0001,0;-.866,3.5104,0;5.1977,1.9875,0;2.6115,6.4976,0;6.0815,4.4925,0;.8734,3.5027,0;1.735,2.0001,0;0,3.0104,0;5.2036,2.9874,0;3.4775,5.9976,0;5.217,4.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4664,2.4925,0;2.1729,4.7483,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.6977,1.9904,0;5.6977,1.9845,0;5.1948,1.4875,0;2.3615,6.0646,0;2.1785,6.7476,0;2.8615,6.9307,0;5.8302,4.0603,0;6.3328,4.9248,0;6.5138,4.2413,0;

Duplicates CHEMBL5199769

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199769.sdf

Formula	C₁₇H₁₈O₆
MW	318.33
InChIKey	CVSJQNICQURCKI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	2.9402
PSA	63.22
MR	83.8105
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.70672
PM7_Total_Energy_ev	-4100.64977
PM7_Electronic_Energy_ev	-29315.00898
PM7_Dipole_Debye	3.17515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	338.92
PM7_COSMO_Volue_cubic_ang	373.17
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	2.747652578290558
OPENEYE_Name	(2-methoxyphenyl) 3,4,5-trimethoxybenzoate
SMILES	c1ccc(c(c1)OC(=O)c2cc(c(c(c2)OC)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)Oc1ccccc1OC
InChI	1/C17H18O6/c1-19-12-7-5-6-8-13(12)23-17(18)11-9-14(20-2)16(22-4)15(10-11)21-3/h5-10H,1-4H3
InChI_3D	1S/C17H18O6/c1-19-12-7-5-6-8-13(12)23-17(18)11-9-14(20-2)16(22-4)15(10-11)21-3/h5-10H,1-4H3
AuxInfo	1/0/N:14,15,16,17,2,1,4,3,5,6,7,9,8,10,11,12,13,18,20,21,22,23,19/E:(2,3)(9,10)(14,15)(20,21)/rA:41nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;s5;d6;d10s11;s7;;;;;d13;s8s13;s9s14;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.4686,2.9925,0;2.6055,4.4976,0;2.6054,3.4976,0;.8675,1.5027,0;0,2.0104,0;4.3406,3.4925,0;3.4775,4.9976,0;4.3495,4.4976,0;1.7379,3.0001,0;-.866,3.5104,0;5.1977,1.9875,0;2.6115,6.4976,0;6.0815,4.4925,0;.8734,3.5027,0;1.735,2.0001,0;0,3.0104,0;5.2036,2.9874,0;3.4775,5.9976,0;5.217,4.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4664,2.4925,0;2.1729,4.7483,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.6977,1.9904,0;5.6977,1.9845,0;5.1948,1.4875,0;2.3615,6.0646,0;2.1785,6.7476,0;2.8615,6.9307,0;5.8302,4.0603,0;6.3328,4.9248,0;6.5138,4.2413,0;
Duplicates	CHEMBL5199769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199769.sdf