CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181231 (96862)

Formula C₁₈H₁₈O₈

MW 362.34

InChIKey KYDNOVLBVBYOSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.7803

PSA 111.52

MR 91.021

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.92498

PM7_Total_Energy_ev -4815.34593

PM7_Electronic_Energy_ev -37217.12614

PM7_Dipole_Debye 4.53404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 353.12

PM7_COSMO_Volue_cubic_ang 409.99

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 2.8823037653874004

OPENEYE_Name methyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-methyl-benzoate

SMILES c1c(c(c(cc1O)OC)Oc2cc(cc(c2C(=O)OC)O)C)C(=O)OC

Canonical_SMILES COc1cc(O)cc(c1Oc1cc(C)cc(c1C(=O)OC)O)C(=O)OC

InChI 1/C18H18O8/c1-9-5-12(20)15(18(22)25-4)13(6-9)26-16-11(17(21)24-3)7-10(19)8-14(16)23-2/h5-8,19-20H,1-4H3

InChI_3D 1S/C18H18O8/c1-9-5-12(20)15(18(22)25-4)13(6-9)26-16-11(17(21)24-3)7-10(19)8-14(16)23-2/h5-8,19-20H,1-4H3

AuxInfo 1/0/N:15,16,17,18,2,3,1,4,7,8,5,9,10,11,6,12,13,14,21,22,19,20,24,25,26,23/rA:44nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s3;s1d4;s2d6;d3s6;s4;s5d11;s5;s6;s7;;;;d13;d14;s8;s9;s10s12;s11s16;s13s17;s14s18;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:-.8675,.4975,0;2.6071,4.5156,0;1.7395,3.013,0;.8675,.4975,0;-.8675,1.5027,0;.872,4.5155,0;2.61,3.5156,0;;1.7425,5.0181,0;.866,3.5104,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;.0074,5.0181,0;3.4767,3.0168,0;2.5995,1.4976,0;-3.467,1.995,0;-1.7246,5.0232,0;-1.7379,3.0001,0;.0104,6.0181,0;0,-1,0;1.7439,6.0181,0;0,3.0104,0;1.735,2.0001,0;-2.5995,1.4976,0;-.8601,4.5206,0;-1.3001,.2469,0;3.0401,4.7656,0;1.7409,2.513,0;1.3001,.2469,0;3.7261,3.4502,0;3.2274,2.5835,0;3.9101,2.7675,0;2.3483,1.0653,0;3.0318,1.2463,0;2.8508,1.9299,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-1.9759,4.5909,0;-1.4734,5.4555,0;-2.1569,5.2745,0;.433,-1.25,0;1.3113,6.2688,0;

Duplicates ChEBI181231

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181231.sdf

Formula	C₁₈H₁₈O₈
MW	362.34
InChIKey	KYDNOVLBVBYOSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.7803
PSA	111.52
MR	91.021
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.92498
PM7_Total_Energy_ev	-4815.34593
PM7_Electronic_Energy_ev	-37217.12614
PM7_Dipole_Debye	4.53404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	353.12
PM7_COSMO_Volue_cubic_ang	409.99
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	2.8823037653874004
OPENEYE_Name	methyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-methyl-benzoate
SMILES	c1c(c(c(cc1O)OC)Oc2cc(cc(c2C(=O)OC)O)C)C(=O)OC
Canonical_SMILES	COc1cc(O)cc(c1Oc1cc(C)cc(c1C(=O)OC)O)C(=O)OC
InChI	1/C18H18O8/c1-9-5-12(20)15(18(22)25-4)13(6-9)26-16-11(17(21)24-3)7-10(19)8-14(16)23-2/h5-8,19-20H,1-4H3
InChI_3D	1S/C18H18O8/c1-9-5-12(20)15(18(22)25-4)13(6-9)26-16-11(17(21)24-3)7-10(19)8-14(16)23-2/h5-8,19-20H,1-4H3
AuxInfo	1/0/N:15,16,17,18,2,3,1,4,7,8,5,9,10,11,6,12,13,14,21,22,19,20,24,25,26,23/rA:44nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s3;s1d4;s2d6;d3s6;s4;s5d11;s5;s6;s7;;;;d13;d14;s8;s9;s10s12;s11s16;s13s17;s14s18;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:-.8675,.4975,0;2.6071,4.5156,0;1.7395,3.013,0;.8675,.4975,0;-.8675,1.5027,0;.872,4.5155,0;2.61,3.5156,0;;1.7425,5.0181,0;.866,3.5104,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;.0074,5.0181,0;3.4767,3.0168,0;2.5995,1.4976,0;-3.467,1.995,0;-1.7246,5.0232,0;-1.7379,3.0001,0;.0104,6.0181,0;0,-1,0;1.7439,6.0181,0;0,3.0104,0;1.735,2.0001,0;-2.5995,1.4976,0;-.8601,4.5206,0;-1.3001,.2469,0;3.0401,4.7656,0;1.7409,2.513,0;1.3001,.2469,0;3.7261,3.4502,0;3.2274,2.5835,0;3.9101,2.7675,0;2.3483,1.0653,0;3.0318,1.2463,0;2.8508,1.9299,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-1.9759,4.5909,0;-1.4734,5.4555,0;-2.1569,5.2745,0;.433,-1.25,0;1.3113,6.2688,0;
Duplicates	ChEBI181231
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181231.sdf