CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194259 (107529)

Formula C₁₀H₁₀O₅

MW 210.19

InChIKey ALBUJVBOIXVVLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 0.9654

PSA 72.83

MR 51.024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.28315

PM7_Total_Energy_ev -2839.64589

PM7_Electronic_Energy_ev -15420.86302

PM7_Dipole_Debye 1.18206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 232.75

PM7_COSMO_Volue_cubic_ang 235.51

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 9.136

PM7_Global_Hardness_ev 4.568

PM7_Global_Softness_ev 0.21891418563922943

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -1.142

PM7_Electrophilicity_ev 3.161107267950963

OPENEYE_Name dimethyl 4-hydroxybenzene-1,3-dicarboxylate

SMILES c1cc(c(cc1C(=O)OC)C(=O)OC)O

Canonical_SMILES COC(=O)c1ccc(c(c1)C(=O)OC)O

InChI 1/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3

InChI_3D 1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,5,6,7,8,13,11,12,14,15/rA:25nCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;;;d7;d8;s6;s7s9;s8s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-.866,-2.5,0;3.467,1.995,0;.866,-1.5,0;1.7379,3.0001,0;0,3.0104,0;-.866,-1.5,0;2.5995,1.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-.433,3.2604,0;

Duplicates ChEBI194259

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194259.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194259.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194259.sdf

Formula	C₁₀H₁₀O₅
MW	210.19
InChIKey	ALBUJVBOIXVVLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	0.9654
PSA	72.83
MR	51.024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.28315
PM7_Total_Energy_ev	-2839.64589
PM7_Electronic_Energy_ev	-15420.86302
PM7_Dipole_Debye	1.18206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	232.75
PM7_COSMO_Volue_cubic_ang	235.51
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	9.136
PM7_Global_Hardness_ev	4.568
PM7_Global_Softness_ev	0.21891418563922943
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-1.142
PM7_Electrophilicity_ev	3.161107267950963
OPENEYE_Name	dimethyl 4-hydroxybenzene-1,3-dicarboxylate
SMILES	c1cc(c(cc1C(=O)OC)C(=O)OC)O
Canonical_SMILES	COC(=O)c1ccc(c(c1)C(=O)OC)O
InChI	1/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3
InChI_3D	1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,5,6,7,8,13,11,12,14,15/rA:25nCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;;;d7;d8;s6;s7s9;s8s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;-.866,-2.5,0;3.467,1.995,0;.866,-1.5,0;1.7379,3.0001,0;0,3.0104,0;-.866,-1.5,0;2.5995,1.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-.433,3.2604,0;
Duplicates	ChEBI194259
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194259.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194259.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194259.sdf