CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13538 (11295)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey HSJFYRYGGKLQBT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 2.8397

PSA 61.83

MR 75.8335

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.66436

PM7_Total_Energy_ev -3629.73539

PM7_Electronic_Energy_ev -25179.29664

PM7_Dipole_Debye 0.90874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 292.07

PM7_COSMO_Volue_cubic_ang 336.9

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.776303507516106

OPENEYE_Name (2-methoxyphenyl) 2-acetoxybenzoate

SMILES c1ccc(c(c1)C(=O)Oc2ccccc2OC)OC(=O)C

Canonical_SMILES COc1ccccc1OC(=O)c1ccccc1OC(=O)C

InChI 1/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3

InChI_3D 1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3

AuxInfo 1/0/N:15,16,1,2,4,3,5,6,8,7,14,9,10,12,11,13,18,17,21,20,19/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s14;;d13;d14;s11s13;s10s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;-.8675,.4975,0;3.4729,5.0003,0;4.3404,4.5028,0;.8675,.4975,0;-.8675,1.5027,0;2.6054,4.5028,0;4.3404,3.4976,0;.8675,1.5027,0;0,2.0104,0;2.6054,3.4976,0;3.4729,2.9899,0;1.735,2.0001,0;-.866,3.5104,0;-1.7321,3.0104,0;4.339,1.4899,0;2.5995,1.4976,0;-.866,4.5104,0;1.7379,3.0001,0;0,3.0104,0;3.4729,1.9899,0;0,-.5,0;-1.3001,.2469,0;3.4729,5.5003,0;4.7731,4.7534,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1728,4.7534,0;4.7742,3.2489,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;4.589,1.9229,0;4.089,1.0569,0;4.772,1.2399,0;

Duplicates DB13538

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13538.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13538.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13538.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	HSJFYRYGGKLQBT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	2.8397
PSA	61.83
MR	75.8335
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.66436
PM7_Total_Energy_ev	-3629.73539
PM7_Electronic_Energy_ev	-25179.29664
PM7_Dipole_Debye	0.90874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	292.07
PM7_COSMO_Volue_cubic_ang	336.9
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.776303507516106
OPENEYE_Name	(2-methoxyphenyl) 2-acetoxybenzoate
SMILES	c1ccc(c(c1)C(=O)Oc2ccccc2OC)OC(=O)C
Canonical_SMILES	COc1ccccc1OC(=O)c1ccccc1OC(=O)C
InChI	1/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3
InChI_3D	1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3
AuxInfo	1/0/N:15,16,1,2,4,3,5,6,8,7,14,9,10,12,11,13,18,17,21,20,19/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s14;;d13;d14;s11s13;s10s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;-.8675,.4975,0;3.4729,5.0003,0;4.3404,4.5028,0;.8675,.4975,0;-.8675,1.5027,0;2.6054,4.5028,0;4.3404,3.4976,0;.8675,1.5027,0;0,2.0104,0;2.6054,3.4976,0;3.4729,2.9899,0;1.735,2.0001,0;-.866,3.5104,0;-1.7321,3.0104,0;4.339,1.4899,0;2.5995,1.4976,0;-.866,4.5104,0;1.7379,3.0001,0;0,3.0104,0;3.4729,1.9899,0;0,-.5,0;-1.3001,.2469,0;3.4729,5.5003,0;4.7731,4.7534,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1728,4.7534,0;4.7742,3.2489,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;4.589,1.9229,0;4.089,1.0569,0;4.772,1.2399,0;
Duplicates	DB13538
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13538.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13538.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13538.sdf