CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07425 (6871)

Formula C₂₀H₂₄O₄

MW 328.41

InChIKey QNAZTOHXCZPOSA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.1866

PSA 66.76

MR 95.5008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.47113

PM7_Total_Energy_ev -3962.318

PM7_Electronic_Energy_ev -30289.55129

PM7_Dipole_Debye 3.00156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev 0.114

PM7_COSMO_Area_square_ang 356.27

PM7_COSMO_Volue_cubic_ang 410.39

PM7_Electron_Affinity_ev -0.114

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 8.959

PM7_Global_Hardness_ev 4.4795

PM7_Global_Softness_ev 0.22323920080366114

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.119875

PM7_Electrophilicity_ev 2.127200608326822

OPENEYE_Name 2-[4-[(4-hydroxy-3-isopropyl-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid

SMILES c1cc(c(cc1Cc2c(cc(cc2C)OCC(=O)O)C)C(C)C)O

Canonical_SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O

InChI 1/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)

AuxInfo 1/1/N:16,17,14,15,1,2,4,5,3,18,19,20,8,9,6,12,7,10,11,13,22,21,23,24/E:(1,2)(3,4)(7,8)(13,14)(22,23)/F:16,17,14,15,1,2,4,5,3,18,19,20,8,9,6,12,7,10,11,13,22,23,21,24/E:(1,2)(3,4)(7,8)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d4;s5;s8d9;s2d7;s4d5;;s8;s9;;;s6s10;s13;s7s16s17;d13;s11;s13;s12s19;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.8675,-3.5027,0;.8675,-3.5027,0;;.8675,1.5027,0;-.8675,-2.4975,0;.8675,-2.4975,0;0,-2,0;0,2.0104,0;0,-4.0104,0;-1.732,-6.0104,0;-1.7328,-1.9962,0;1.7328,-1.9962,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-1,0;-.866,-5.5104,0;1.735,2.0001,0;-1.732,-7.0104,0;0,3.7604,0;-2.5981,-5.5104,0;0,-5.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.3012,-3.7514,0;1.3012,-3.7514,0;-1.4822,-1.5636,0;-2.1654,-1.7456,0;-1.9834,-2.4289,0;1.9834,-2.4289,0;1.4822,-1.5636,0;2.1654,-1.7456,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.5,-1,0;.5,-1,0;-.616,-5.9434,0;-1.116,-5.0774,0;2.1687,2.2489,0;-.433,4.0104,0;-3.0311,-5.7604,0;

Duplicates DB07425

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07425.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07425.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07425.sdf

Formula	C₂₀H₂₄O₄
MW	328.41
InChIKey	QNAZTOHXCZPOSA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.1866
PSA	66.76
MR	95.5008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.47113
PM7_Total_Energy_ev	-3962.318
PM7_Electronic_Energy_ev	-30289.55129
PM7_Dipole_Debye	3.00156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	0.114
PM7_COSMO_Area_square_ang	356.27
PM7_COSMO_Volue_cubic_ang	410.39
PM7_Electron_Affinity_ev	-0.114
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	8.959
PM7_Global_Hardness_ev	4.4795
PM7_Global_Softness_ev	0.22323920080366114
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.119875
PM7_Electrophilicity_ev	2.127200608326822
OPENEYE_Name	2-[4-[(4-hydroxy-3-isopropyl-phenyl)methyl]-3,5-dimethyl-phenoxy]acetic acid
SMILES	c1cc(c(cc1Cc2c(cc(cc2C)OCC(=O)O)C)C(C)C)O
Canonical_SMILES	OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O
InChI	1/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
AuxInfo	1/1/N:16,17,14,15,1,2,4,5,3,18,19,20,8,9,6,12,7,10,11,13,22,21,23,24/E:(1,2)(3,4)(7,8)(13,14)(22,23)/F:16,17,14,15,1,2,4,5,3,18,19,20,8,9,6,12,7,10,11,13,22,23,21,24/E:(1,2)(3,4)(7,8)(13,14)/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d4;s5;s8d9;s2d7;s4d5;;s8;s9;;;s6s10;s13;s7s16s17;d13;s11;s13;s12s19;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.8675,-3.5027,0;.8675,-3.5027,0;;.8675,1.5027,0;-.8675,-2.4975,0;.8675,-2.4975,0;0,-2,0;0,2.0104,0;0,-4.0104,0;-1.732,-6.0104,0;-1.7328,-1.9962,0;1.7328,-1.9962,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-1,0;-.866,-5.5104,0;1.735,2.0001,0;-1.732,-7.0104,0;0,3.7604,0;-2.5981,-5.5104,0;0,-5.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.3012,-3.7514,0;1.3012,-3.7514,0;-1.4822,-1.5636,0;-2.1654,-1.7456,0;-1.9834,-2.4289,0;1.9834,-2.4289,0;1.4822,-1.5636,0;2.1654,-1.7456,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.5,-1,0;.5,-1,0;-.616,-5.9434,0;-1.116,-5.0774,0;2.1687,2.2489,0;-.433,4.0104,0;-3.0311,-5.7604,0;
Duplicates	DB07425
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07425.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07425.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07425.sdf