CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08179 (7748)

Formula C₁₆H₁₆O₆

MW 304.3

InChIKey BLXSEOJIXHWXQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.9991

PSA 96.22

MR 80.2385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.5355

PM7_Total_Energy_ev -3952.78817

PM7_Electronic_Energy_ev -26958.55544

PM7_Dipole_Debye 4.53515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 316.85

PM7_COSMO_Volue_cubic_ang 345.5

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.8131935118245313

OPENEYE_Name methyl 4-(2,3-dihydroxy-5-methyl-phenoxy)-2-hydroxy-6-methyl-benzoate

SMILES c1c(cc(c(c1O)O)Oc2cc(c(c(c2)O)C(=O)OC)C)C

Canonical_SMILES COC(=O)c1c(C)cc(cc1O)Oc1cc(C)cc(c1O)O

InChI 1/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3

InChI_3D 1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,4,6,7,8,11,9,10,5,12,13,19,18,20,17,22,21/rA:38nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s3d4;s1;d2;s4d5;d9s10;s5;s6;s7;;d13;s9;s11;s12;s8s10;s13s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;3.4678,1.9938,0;2.598,.4924,0;4.333,.4898,0;;4.3345,1.495,0;2.5995,1.4976,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0166,0;0,2.0104,0;5.1998,-.009,0;0,-1,0;5.2006,1.9949,0;6.068,-1.5077,0;6.0651,.4923,0;-1.735,2.0001,0;3.4633,-1.0166,0;0,3.0104,0;1.735,2.0001,0;5.2012,-1.009,0;-1.3001,.2469,0;1.3001,.2469,0;3.4685,2.4938,0;2.1639,.2443,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.4506,1.5619,0;5.6336,2.2449,0;4.9506,2.428,0;5.8186,-1.9411,0;6.3174,-1.0743,0;6.5014,-1.7571,0;-2.1673,1.7489,0;3.8959,-1.2673,0;-.433,3.2604,0;

Duplicates DB08179

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08179.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08179.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08179.sdf

Formula	C₁₆H₁₆O₆
MW	304.3
InChIKey	BLXSEOJIXHWXQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.9991
PSA	96.22
MR	80.2385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.5355
PM7_Total_Energy_ev	-3952.78817
PM7_Electronic_Energy_ev	-26958.55544
PM7_Dipole_Debye	4.53515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	316.85
PM7_COSMO_Volue_cubic_ang	345.5
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.8131935118245313
OPENEYE_Name	methyl 4-(2,3-dihydroxy-5-methyl-phenoxy)-2-hydroxy-6-methyl-benzoate
SMILES	c1c(cc(c(c1O)O)Oc2cc(c(c(c2)O)C(=O)OC)C)C
Canonical_SMILES	COC(=O)c1c(C)cc(cc1O)Oc1cc(C)cc(c1O)O
InChI	1/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
InChI_3D	1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,4,6,7,8,11,9,10,5,12,13,19,18,20,17,22,21/rA:38nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s3d4;s1;d2;s4d5;d9s10;s5;s6;s7;;d13;s9;s11;s12;s8s10;s13s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;3.4678,1.9938,0;2.598,.4924,0;4.333,.4898,0;;4.3345,1.495,0;2.5995,1.4976,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0166,0;0,2.0104,0;5.1998,-.009,0;0,-1,0;5.2006,1.9949,0;6.068,-1.5077,0;6.0651,.4923,0;-1.735,2.0001,0;3.4633,-1.0166,0;0,3.0104,0;1.735,2.0001,0;5.2012,-1.009,0;-1.3001,.2469,0;1.3001,.2469,0;3.4685,2.4938,0;2.1639,.2443,0;.5,-1,0;0,-1.5,0;-.5,-1,0;5.4506,1.5619,0;5.6336,2.2449,0;4.9506,2.428,0;5.8186,-1.9411,0;6.3174,-1.0743,0;6.5014,-1.7571,0;-2.1673,1.7489,0;3.8959,-1.2673,0;-.433,3.2604,0;
Duplicates	DB08179
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08179.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08179.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08179.sdf