CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183440 (98251)

Formula C₂₀H₂₀O₆

MW 356.37

InChIKey OEWCQSJKSNWJTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.5572

PSA 93.06

MR 94.046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.05559

PM7_Total_Energy_ev -4497.10158

PM7_Electronic_Energy_ev -34261.23383

PM7_Dipole_Debye 2.09154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 372.88

PM7_COSMO_Volue_cubic_ang 426.51

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 2.4084753575357536

OPENEYE_Name dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

SMILES c1cc(ccc1C2C(C(C2C(=O)OC)c3ccc(cc3)O)C(=O)OC)O

Canonical_SMILES COC(=O)[C@@H]1[C@@H](c2ccc(cc2)O)[C@@H]([C@H]1c1ccc(cc1)O)C(=O)OC

InChI 1/C20H20O6/c1-25-19(23)17-15(11-3-7-13(21)8-4-11)18(20(24)26-2)16(17)12-5-9-14(22)10-6-12/h3-10,15-18,21-22H,1-2H3

InChI_3D 1S/C20H20O6/c1-25-19(23)17-15(11-3-7-13(21)8-4-11)18(20(24)26-2)16(17)12-5-9-14(22)10-6-12/h3-10,15-18,21-22H,1-2H3/t15-,16+,17-,18+

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18,13,14,23,24,21,22,25,26/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s13s15s16;s14s15s16;;;d13;d14;s11;s12;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.1325,-4.9975,0;-1.8675,-4.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1325,-6.0027,0;-1.8675,-6.0027,0;;-1,-4.5,0;0,2.0104,0;-1,-6.5104,0;-2,-1.75,0;1,-2.75,0;0,-1.75,0;-1,-2.75,0;-1,-1.75,0;0,-2.75,0;-3.5,-2.616,0;2.5,-1.884,0;-2.5,-.884,0;1.5,-3.616,0;0,3.0104,0;-1,-7.5104,0;-2.5,-2.616,0;1.5,-1.884,0;-1.3001,.2469,0;1.3001,.2469,0;.3001,-4.7469,0;-2.3001,-4.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3012,-6.2514,0;-2.3012,-6.2514,0;.5,-1.75,0;-1.5,-2.75,0;-1,-1.25,0;0,-3.25,0;-3.5,-3.116,0;-3.5,-2.116,0;-4,-2.616,0;2.5,-2.384,0;2.5,-1.384,0;3,-1.884,0;-.433,3.2604,0;-.567,-7.7604,0;

Duplicates ChEBI183440

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183440.sdf

Formula	C₂₀H₂₀O₆
MW	356.37
InChIKey	OEWCQSJKSNWJTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.5572
PSA	93.06
MR	94.046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.05559
PM7_Total_Energy_ev	-4497.10158
PM7_Electronic_Energy_ev	-34261.23383
PM7_Dipole_Debye	2.09154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	372.88
PM7_COSMO_Volue_cubic_ang	426.51
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	2.4084753575357536
OPENEYE_Name	dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILES	c1cc(ccc1C2C(C(C2C(=O)OC)c3ccc(cc3)O)C(=O)OC)O
Canonical_SMILES	COC(=O)[C@@H]1[C@@H](c2ccc(cc2)O)[C@@H]([C@H]1c1ccc(cc1)O)C(=O)OC
InChI	1/C20H20O6/c1-25-19(23)17-15(11-3-7-13(21)8-4-11)18(20(24)26-2)16(17)12-5-9-14(22)10-6-12/h3-10,15-18,21-22H,1-2H3
InChI_3D	1S/C20H20O6/c1-25-19(23)17-15(11-3-7-13(21)8-4-11)18(20(24)26-2)16(17)12-5-9-14(22)10-6-12/h3-10,15-18,21-22H,1-2H3/t15-,16+,17-,18+
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18,13,14,23,24,21,22,25,26/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s13s15s16;s14s15s16;;;d13;d14;s11;s12;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.1325,-4.9975,0;-1.8675,-4.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1325,-6.0027,0;-1.8675,-6.0027,0;;-1,-4.5,0;0,2.0104,0;-1,-6.5104,0;-2,-1.75,0;1,-2.75,0;0,-1.75,0;-1,-2.75,0;-1,-1.75,0;0,-2.75,0;-3.5,-2.616,0;2.5,-1.884,0;-2.5,-.884,0;1.5,-3.616,0;0,3.0104,0;-1,-7.5104,0;-2.5,-2.616,0;1.5,-1.884,0;-1.3001,.2469,0;1.3001,.2469,0;.3001,-4.7469,0;-2.3001,-4.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.3012,-6.2514,0;-2.3012,-6.2514,0;.5,-1.75,0;-1.5,-2.75,0;-1,-1.25,0;0,-3.25,0;-3.5,-3.116,0;-3.5,-2.116,0;-4,-2.616,0;2.5,-2.384,0;2.5,-1.384,0;3,-1.884,0;-.433,3.2604,0;-.567,-7.7604,0;
Duplicates	ChEBI183440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183440.sdf