CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13311 (11043)

Formula C₁₆H₂₂O₆

MW 310.35

InChIKey YPTFHLJNWSJXKG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.9302

PSA 82.06

MR 81.9193

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.42719

PM7_Total_Energy_ev -4033.99555

PM7_Electronic_Energy_ev -29096.69364

PM7_Dipole_Debye 4.35472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 339.86

PM7_COSMO_Volue_cubic_ang 382.35

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 2.708718186701683

OPENEYE_Name 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid

SMILES c1c(c(cc(c1OCC)OCC)OCC)C(=O)CCC(=O)O

Canonical_SMILES CCOc1cc(OCC)c(cc1C(=O)CCC(=O)O)OCC

InChI 1/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)

AuxInfo 1/1/N:10,9,11,15,14,16,12,13,1,2,3,7,5,4,6,8,17,18,19,21,20,22/E:(18,19)/F:10,9,11,15,14,16,12,13,1,2,3,7,5,4,6,8,17,19,18,21,20,22/rA:44nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;;;s7;s8s12;s9;s10;s11;d7;d8;s8;s4s14;s5s15;s6s16;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;2.5981,-2.5,0;-4.1147,1.3681,0;3.4663,.9937,0;1.7321,4.0104,0;.866,-1.5,0;1.7321,-2,0;-3.2502,1.8707,0;2.5995,.495,0;.866,3.5104,0;-.866,-1.5,0;2.5981,-3.5,0;3.4641,-2,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;3.7157,.5604,0;3.2169,1.4271,0;3.8997,1.2431,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;1.116,-1.067,0;.616,-1.933,0;1.4821,-2.433,0;1.9821,-1.567,0;-2.9989,1.4384,0;-3.5014,2.3029,0;2.8489,.0616,0;2.3502,.9284,0;.616,3.9434,0;1.116,3.0774,0;3.8971,-2.25,0;

Duplicates DB13311

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13311.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13311.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13311.sdf

Formula	C₁₆H₂₂O₆
MW	310.35
InChIKey	YPTFHLJNWSJXKG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.9302
PSA	82.06
MR	81.9193
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.42719
PM7_Total_Energy_ev	-4033.99555
PM7_Electronic_Energy_ev	-29096.69364
PM7_Dipole_Debye	4.35472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	339.86
PM7_COSMO_Volue_cubic_ang	382.35
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	2.708718186701683
OPENEYE_Name	4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid
SMILES	c1c(c(cc(c1OCC)OCC)OCC)C(=O)CCC(=O)O
Canonical_SMILES	CCOc1cc(OCC)c(cc1C(=O)CCC(=O)O)OCC
InChI	1/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
AuxInfo	1/1/N:10,9,11,15,14,16,12,13,1,2,3,7,5,4,6,8,17,18,19,21,20,22/E:(18,19)/F:10,9,11,15,14,16,12,13,1,2,3,7,5,4,6,8,17,19,18,21,20,22/rA:44nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;;;s7;s8s12;s9;s10;s11;d7;d8;s8;s4s14;s5s15;s6s16;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;2.5981,-2.5,0;-4.1147,1.3681,0;3.4663,.9937,0;1.7321,4.0104,0;.866,-1.5,0;1.7321,-2,0;-3.2502,1.8707,0;2.5995,.495,0;.866,3.5104,0;-.866,-1.5,0;2.5981,-3.5,0;3.4641,-2,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;3.7157,.5604,0;3.2169,1.4271,0;3.8997,1.2431,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;1.116,-1.067,0;.616,-1.933,0;1.4821,-2.433,0;1.9821,-1.567,0;-2.9989,1.4384,0;-3.5014,2.3029,0;2.8489,.0616,0;2.3502,.9284,0;.616,3.9434,0;1.116,3.0774,0;3.8971,-2.25,0;
Duplicates	DB13311
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13311.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13311.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13311.sdf