CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188709 (103007)

Formula C₁₂H₁₄O₅

MW 238.24

InChIKey VGTGBIWKJXRMPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.1248

PSA 61.83

MR 59.698

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.84567

PM7_Total_Energy_ev -3138.7702

PM7_Electronic_Energy_ev -19871.5074

PM7_Dipole_Debye 3.08167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 258.59

PM7_COSMO_Volue_cubic_ang 281.03

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 2.387947374301676

OPENEYE_Name dimethyl 2-(2-methoxyphenyl)propanedioate

SMILES c1ccc(c(c1)C(C(=O)OC)C(=O)OC)OC

Canonical_SMILES COC(=O)C(c1ccccc1OC)C(=O)OC

InChI 1/C12H14O5/c1-15-9-7-5-4-6-8(9)10(11(13)16-2)12(14)17-3/h4-7,10H,1-3H3

InChI_3D 1S/C12H14O5/c1-15-9-7-5-4-6-8(9)10(11(13)16-2)12(14)17-3/h4-7,10H,1-3H3

AuxInfo 1/0/N:9,10,11,1,2,3,4,5,6,12,7,8,13,14,15,16,17/E:(2,3)(11,12)(13,14)(16,17)/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5s7s8;d7;d8;s6s9;s7s10;s8s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.8882,3.2407,0;2.8831,1.5057,0;-.866,3.5104,0;3.3907,4.1023,0;4.3805,.6353,0;2.3856,2.3732,0;.8882,3.2437,0;2.3805,.6412,0;0,3.0104,0;2.3907,4.1053,0;3.8831,1.5028,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.3922,4.6023,0;3.3892,3.6023,0;3.8907,4.1008,0;4.8142,.884,0;3.9468,.3866,0;4.6292,.2015,0;2.8194,2.6219,0;

Duplicates ChEBI188709

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188709.sdf

Formula	C₁₂H₁₄O₅
MW	238.24
InChIKey	VGTGBIWKJXRMPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.1248
PSA	61.83
MR	59.698
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.84567
PM7_Total_Energy_ev	-3138.7702
PM7_Electronic_Energy_ev	-19871.5074
PM7_Dipole_Debye	3.08167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	258.59
PM7_COSMO_Volue_cubic_ang	281.03
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	2.387947374301676
OPENEYE_Name	dimethyl 2-(2-methoxyphenyl)propanedioate
SMILES	c1ccc(c(c1)C(C(=O)OC)C(=O)OC)OC
Canonical_SMILES	COC(=O)C(c1ccccc1OC)C(=O)OC
InChI	1/C12H14O5/c1-15-9-7-5-4-6-8(9)10(11(13)16-2)12(14)17-3/h4-7,10H,1-3H3
InChI_3D	1S/C12H14O5/c1-15-9-7-5-4-6-8(9)10(11(13)16-2)12(14)17-3/h4-7,10H,1-3H3
AuxInfo	1/0/N:9,10,11,1,2,3,4,5,6,12,7,8,13,14,15,16,17/E:(2,3)(11,12)(13,14)(16,17)/rA:31nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5s7s8;d7;d8;s6s9;s7s10;s8s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.8882,3.2407,0;2.8831,1.5057,0;-.866,3.5104,0;3.3907,4.1023,0;4.3805,.6353,0;2.3856,2.3732,0;.8882,3.2437,0;2.3805,.6412,0;0,3.0104,0;2.3907,4.1053,0;3.8831,1.5028,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.3922,4.6023,0;3.3892,3.6023,0;3.8907,4.1008,0;4.8142,.884,0;3.9468,.3866,0;4.6292,.2015,0;2.8194,2.6219,0;
Duplicates	ChEBI188709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188709.sdf