CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08078 (7625)

Formula C₂₂H₂₆O₇

MW 402.44

InChIKey HBBVCKCCQCQCTJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.8586

PSA 102.29

MR 108.429

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.13611

PM7_Total_Energy_ev -5119.95132

PM7_Electronic_Energy_ev -41063.11865

PM7_Dipole_Debye 5.9809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 412.33

PM7_COSMO_Volue_cubic_ang 485.27

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.7962089417197054

OPENEYE_Name 2-[4-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propoxy]phenoxy]acetic acid

SMILES c1cc(c(c(c1C(=O)C)O)CCC)OCCCOc2ccc(cc2)OCC(=O)O

Canonical_SMILES CCCc1c(OCCCOc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C

InChI 1/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:16,15,19,20,17,5,6,3,4,1,2,21,22,18,13,10,9,7,8,11,14,12,23,24,26,25,28,29,27/E:(6,7)(8,9)(24,25)/F:16,15,19,20,17,5,6,3,4,1,2,21,22,18,13,10,9,7,8,11,14,12,23,26,24,25,28,29,27/E:(6,7)(8,9)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s5d6;s2d8;d7s8;s7;;s13;;s8;s14;s16s17;;s20;s20;d13;d14;s12;s14;s9s18;s10s21;s11s22;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-.8675,.4975,0;;4.3362,-4.5127,0;3.4666,-6.014,0;3.4664,-4.0088,0;2.5968,-5.5101,0;-.8675,1.5027,0;.8675,1.5027,0;4.3319,-5.5127,0;2.5923,-4.505,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;5.1943,-8.014,0;-2.3886,3.3732,0;3.47,2.995,0;1.735,2.0001,0;5.1957,-7.014,0;2.6025,2.4976,0;1.7299,-2.0038,0;1.7284,-3.0038,0;1.7313,-1.0038,0;-3.2502,1.8707,0;6.0596,-8.5152,0;0,3.0104,0;4.3275,-8.5127,0;5.1972,-6.014,0;1.727,-4.0038,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;4.77,-4.264,0;3.4666,-6.514,0;3.4686,-3.5089,0;2.1641,-5.7608,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;5.6957,-7.0147,0;4.6957,-7.0133,0;2.8512,2.0638,0;2.3538,2.9313,0;2.2299,-2.0045,0;1.2299,-2.003,0;1.2284,-3.003,0;2.2284,-3.0045,0;2.2313,-1.0045,0;1.2313,-1.003,0;.433,3.2604,0;4.3268,-9.0127,0;

Duplicates DB08078

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08078.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08078.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08078.sdf

Formula	C₂₂H₂₆O₇
MW	402.44
InChIKey	HBBVCKCCQCQCTJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.8586
PSA	102.29
MR	108.429
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.13611
PM7_Total_Energy_ev	-5119.95132
PM7_Electronic_Energy_ev	-41063.11865
PM7_Dipole_Debye	5.9809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	412.33
PM7_COSMO_Volue_cubic_ang	485.27
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.7962089417197054
OPENEYE_Name	2-[4-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propoxy]phenoxy]acetic acid
SMILES	c1cc(c(c(c1C(=O)C)O)CCC)OCCCOc2ccc(cc2)OCC(=O)O
Canonical_SMILES	CCCc1c(OCCCOc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C
InChI	1/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:16,15,19,20,17,5,6,3,4,1,2,21,22,18,13,10,9,7,8,11,14,12,23,24,26,25,28,29,27/E:(6,7)(8,9)(24,25)/F:16,15,19,20,17,5,6,3,4,1,2,21,22,18,13,10,9,7,8,11,14,12,23,26,24,25,28,29,27/E:(6,7)(8,9)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s5d6;s2d8;d7s8;s7;;s13;;s8;s14;s16s17;;s20;s20;d13;d14;s12;s14;s9s18;s10s21;s11s22;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-.8675,.4975,0;;4.3362,-4.5127,0;3.4666,-6.014,0;3.4664,-4.0088,0;2.5968,-5.5101,0;-.8675,1.5027,0;.8675,1.5027,0;4.3319,-5.5127,0;2.5923,-4.505,0;.8675,.4975,0;0,2.0104,0;-2.3856,2.3732,0;5.1943,-8.014,0;-2.3886,3.3732,0;3.47,2.995,0;1.735,2.0001,0;5.1957,-7.014,0;2.6025,2.4976,0;1.7299,-2.0038,0;1.7284,-3.0038,0;1.7313,-1.0038,0;-3.2502,1.8707,0;6.0596,-8.5152,0;0,3.0104,0;4.3275,-8.5127,0;5.1972,-6.014,0;1.727,-4.0038,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;4.77,-4.264,0;3.4666,-6.514,0;3.4686,-3.5089,0;2.1641,-5.7608,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;5.6957,-7.0147,0;4.6957,-7.0133,0;2.8512,2.0638,0;2.3538,2.9313,0;2.2299,-2.0045,0;1.2299,-2.003,0;1.2284,-3.003,0;2.2284,-3.0045,0;2.2313,-1.0045,0;1.2313,-1.003,0;.433,3.2604,0;4.3268,-9.0127,0;
Duplicates	DB08078
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08078.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08078.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08078.sdf