CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192053 (105745)

Formula C₁₄H₁₆O₃

MW 232.28

InChIKey UYEZJDNVWNIIKS-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.3054

PSA 54.37

MR 65.7723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.79398

PM7_Total_Energy_ev -2822.57797

PM7_Electronic_Energy_ev -18332.23526

PM7_Dipole_Debye 3.57572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 258.98

PM7_COSMO_Volue_cubic_ang 286.41

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 2.7422187396443167

OPENEYE_Name 2-[(2~{R})-2,4,6-trimethyl-3-oxo-indan-5-yl]acetic acid

SMILES c1c2c(c(c(c1C)CC(=O)O)C)C(=O)C(C2)C

Canonical_SMILES OC(=O)Cc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C

InChI 1/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/t8-/m1/s1

AuxInfo 1/1/N:11,13,12,1,9,14,4,10,5,3,6,8,2,7,16,17,15/E:(15,16)/F:11,13,12,1,9,14,4,10,5,3,6,8,2,7,17,16,15/rA:33cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;s3;s7s9;s4;s5;s10;s6s8;d7;d8;s8;s1;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;/rC:.868,.5079,0;1.736,-1.0071,0;1.736,0,0;;.868,-1.5037,0;0,-1.0058,0;2.6938,-1.3184,0;-1.7306,-2.0082,0;2.6938,.311,0;3.2858,-.5036,0;-.8675,.4975,0;.8674,-2.5037,0;4.5863,-1.6745,0;-.8653,-1.507,0;3.0028,-2.2695,0;-2.5974,-1.5094,0;-1.7292,-3.0082,0;.868,1.0079,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;4.9209,-1.3029,0;4.2518,-2.0461,0;4.9579,-2.0091,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.1619,-3.2588,0;

Duplicates ChEBI192053

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192053.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192053.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192053.sdf

Formula	C₁₄H₁₆O₃
MW	232.28
InChIKey	UYEZJDNVWNIIKS-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.3054
PSA	54.37
MR	65.7723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.79398
PM7_Total_Energy_ev	-2822.57797
PM7_Electronic_Energy_ev	-18332.23526
PM7_Dipole_Debye	3.57572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	258.98
PM7_COSMO_Volue_cubic_ang	286.41
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	2.7422187396443167
OPENEYE_Name	2-[(2~{R})-2,4,6-trimethyl-3-oxo-indan-5-yl]acetic acid
SMILES	c1c2c(c(c(c1C)CC(=O)O)C)C(=O)C(C2)C
Canonical_SMILES	OC(=O)Cc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C
InChI	1/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/t8-/m1/s1
AuxInfo	1/1/N:11,13,12,1,9,14,4,10,5,3,6,8,2,7,16,17,15/E:(15,16)/F:11,13,12,1,9,14,4,10,5,3,6,8,2,7,17,16,15/rA:33cCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;s3;s7s9;s4;s5;s10;s6s8;d7;d8;s8;s1;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;/rC:.868,.5079,0;1.736,-1.0071,0;1.736,0,0;;.868,-1.5037,0;0,-1.0058,0;2.6938,-1.3184,0;-1.7306,-2.0082,0;2.6938,.311,0;3.2858,-.5036,0;-.8675,.4975,0;.8674,-2.5037,0;4.5863,-1.6745,0;-.8653,-1.507,0;3.0028,-2.2695,0;-2.5974,-1.5094,0;-1.7292,-3.0082,0;.868,1.0079,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;4.9209,-1.3029,0;4.2518,-2.0461,0;4.9579,-2.0091,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.1619,-3.2588,0;
Duplicates	ChEBI192053
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192053.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192053.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192053.sdf