CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186680 (101182)

Formula C₁₂H₁₆O₃

MW 208.26

InChIKey FBIGAJNVRFKBJL-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

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 2.44

logP 2.4475

PSA 46.53

MR 58.7828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.64552

PM7_Total_Energy_ev -2575.96356

PM7_Electronic_Energy_ev -15171.05796

PM7_Dipole_Debye 2.86012

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 250.72

PM7_COSMO_Volue_cubic_ang 266.48

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -4.4825

PM7_Electronigativity_ev 4.4825

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 2.2170149233145757

OPENEYE_Name 2-(4-~{tert}-butylphenoxy)acetic acid

SMILES c1cc(ccc1C(C)(C)C)OCC(=O)O

Canonical_SMILES OC(=O)COc1ccc(cc1)C(C)(C)C

InChI 1/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)

AuxInfo 1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,13,14,15/E:(1,2,3)(4,5)(6,7)(13,14)/F:8,9,10,1,2,3,4,11,5,6,7,12,14,13,15/E:(1,2,3)(4,5)(6,7)/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s5s8s9s10;d7;s7;s6s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.0104,0;1,-1,0;0,-2,0;-1,-1,0;-.866,3.5104,0;0,-1,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,3.7604,0;

Duplicates ChEBI186680

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186680.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186680.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186680.sdf

Formula	C₁₂H₁₆O₃
MW	208.26
InChIKey	FBIGAJNVRFKBJL-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
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	2.44
logP	2.4475
PSA	46.53
MR	58.7828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.64552
PM7_Total_Energy_ev	-2575.96356
PM7_Electronic_Energy_ev	-15171.05796
PM7_Dipole_Debye	2.86012
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	250.72
PM7_COSMO_Volue_cubic_ang	266.48
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-4.4825
PM7_Electronigativity_ev	4.4825
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	2.2170149233145757
OPENEYE_Name	2-(4-~{tert}-butylphenoxy)acetic acid
SMILES	c1cc(ccc1C(C)(C)C)OCC(=O)O
Canonical_SMILES	OC(=O)COc1ccc(cc1)C(C)(C)C
InChI	1/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:8,9,10,1,2,3,4,11,5,6,7,12,13,14,15/E:(1,2,3)(4,5)(6,7)(13,14)/F:8,9,10,1,2,3,4,11,5,6,7,12,14,13,15/E:(1,2,3)(4,5)(6,7)/rA:31nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s5s8s9s10;d7;s7;s6s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.0104,0;1,-1,0;0,-2,0;-1,-1,0;-.866,3.5104,0;0,-1,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,3.7604,0;
Duplicates	ChEBI186680
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186680.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186680.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186680.sdf