CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07634 (7115)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey MLBCURLNKYKBEQ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.7668

PSA 46.53

MR 49.4448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.34335

PM7_Total_Energy_ev -2276.20075

PM7_Electronic_Energy_ev -12454.4291

PM7_Dipole_Debye 2.75754

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 214.31

PM7_COSMO_Volue_cubic_ang 223.67

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 2.4559759985246075

OPENEYE_Name 2-(2,6-dimethylphenoxy)acetic acid

SMILES c1cc(c(c(c1)C)OCC(=O)O)C

Canonical_SMILES OC(=O)COc1c(C)cccc1C

InChI 1/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,1,2,3,10,4,5,7,6,11,12,13/E:(1,2)(4,5)(7,8)(11,12)/F:8,9,1,2,3,10,4,5,7,6,12,11,13/E:(1,2)(4,5)(7,8)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;s7;d7;s7;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;-.866,4.2604,0;-1.7321,5.7604,0;-2.5981,4.2604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.616,4.6934,0;-1.116,3.8274,0;-3.0311,4.5104,0;

Duplicates DB07634

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07634.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07634.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07634.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	MLBCURLNKYKBEQ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.7668
PSA	46.53
MR	49.4448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.34335
PM7_Total_Energy_ev	-2276.20075
PM7_Electronic_Energy_ev	-12454.4291
PM7_Dipole_Debye	2.75754
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	214.31
PM7_COSMO_Volue_cubic_ang	223.67
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	2.4559759985246075
OPENEYE_Name	2-(2,6-dimethylphenoxy)acetic acid
SMILES	c1cc(c(c(c1)C)OCC(=O)O)C
Canonical_SMILES	OC(=O)COc1c(C)cccc1C
InChI	1/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,1,2,3,10,4,5,7,6,11,12,13/E:(1,2)(4,5)(7,8)(11,12)/F:8,9,1,2,3,10,4,5,7,6,12,11,13/E:(1,2)(4,5)(7,8)/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;s5;s7;d7;s7;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;-.866,4.2604,0;-1.7321,5.7604,0;-2.5981,4.2604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.616,4.6934,0;-1.116,3.8274,0;-3.0311,4.5104,0;
Duplicates	DB07634
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07634.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07634.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07634.sdf