CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16239 (5487)

Formula C₁₂H₁₆O₃

MW 208.26

InChIKey VDARBCCMTDKLBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 1.7467

PSA 46.53

MR 57.8898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.35541

PM7_Total_Energy_ev -2576.11978

PM7_Electronic_Energy_ev -15685.23356

PM7_Dipole_Debye 2.2932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 248.02

PM7_COSMO_Volue_cubic_ang 270.21

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.709

PM7_Global_Hardness_ev 4.8545

PM7_Global_Softness_ev 0.20599443815016993

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -1.213625

PM7_Electrophilicity_ev 2.3884066587702133

OPENEYE_Name benzyl (2~{R},3~{S})-3-hydroxy-2-methyl-butanoate

SMILES c1ccc(cc1)COC(=O)C(C)C(C)O

Canonical_SMILES C[C@@H](C(=O)OCc1ccccc1)[C@@H](O)C

InChI 1/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3

InChI_3D 1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1

AuxInfo 1/0/N:8,9,1,2,3,4,5,10,11,12,6,7,14,13,15/E:(4,5)(6,7)/rA:31cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s8;s9s11;d7;s12;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;1.866,5.5104,0;-1.134,5.5104,0;0,3.0104,0;.866,5.5104,0;-.134,5.5104,0;1.7321,4.0104,0;-.134,6.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.866,6.0104,0;1.866,5.0104,0;2.366,5.5104,0;-1.134,5.0104,0;-1.634,5.5104,0;-1.134,6.0104,0;.5,3.0104,0;-.5,3.0104,0;.866,6.0104,0;-.134,5.0104,0;-.567,6.7604,0;

Duplicates ChEBI16239;ChEBI22748_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16239.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16239.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16239.sdf

Formula	C₁₂H₁₆O₃
MW	208.26
InChIKey	VDARBCCMTDKLBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	1.7467
PSA	46.53
MR	57.8898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.35541
PM7_Total_Energy_ev	-2576.11978
PM7_Electronic_Energy_ev	-15685.23356
PM7_Dipole_Debye	2.2932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	248.02
PM7_COSMO_Volue_cubic_ang	270.21
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.709
PM7_Global_Hardness_ev	4.8545
PM7_Global_Softness_ev	0.20599443815016993
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-1.213625
PM7_Electrophilicity_ev	2.3884066587702133
OPENEYE_Name	benzyl (2~{R},3~{S})-3-hydroxy-2-methyl-butanoate
SMILES	c1ccc(cc1)COC(=O)C(C)C(C)O
Canonical_SMILES	C[C@@H](C(=O)OCc1ccccc1)[C@@H](O)C
InChI	1/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3
InChI_3D	1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1
AuxInfo	1/0/N:8,9,1,2,3,4,5,10,11,12,6,7,14,13,15/E:(4,5)(6,7)/rA:31cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s8;s9s11;d7;s12;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.5104,0;1.866,5.5104,0;-1.134,5.5104,0;0,3.0104,0;.866,5.5104,0;-.134,5.5104,0;1.7321,4.0104,0;-.134,6.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.866,6.0104,0;1.866,5.0104,0;2.366,5.5104,0;-1.134,5.0104,0;-1.634,5.5104,0;-1.134,6.0104,0;.5,3.0104,0;-.5,3.0104,0;.866,6.0104,0;-.134,5.0104,0;-.567,6.7604,0;
Duplicates	ChEBI16239;ChEBI22748_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16239.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16239.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16239.sdf