CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9214 (4171)

Formula C₂₀H₂₆O₈

MW 394.42

InChIKey MQCIJEYGQHWJFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.439

PSA 106.98

MR 96.6263

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.88141

PM7_Total_Energy_ev -5168.43925

PM7_Electronic_Energy_ev -43300.84885

PM7_Dipole_Debye 4.96419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 391.32

PM7_COSMO_Volue_cubic_ang 460.83

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 2.803731128979324

OPENEYE_Name [(1~{S},2~{S},4~{S},5~{S},6~{R},8~{S},10~{S})-8,10-diethoxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]decan-5-yl] 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OC2C3CC(OC(C3C4(C2O4)CO)OCC)OCC)O

Canonical_SMILES CCO[C@H]1O[C@H](OCC)[C@H]2[C@@H](C1)[C@H](OC(=O)c1ccc(cc1)O)[C@H]1[C@]2(CO)O1

InChI 1/C20H26O8/c1-3-24-14-9-13-15(19(26-14)25-4-2)20(10-21)17(28-20)16(13)27-18(23)11-5-7-12(22)8-6-11/h5-8,13-17,19,21-22H,3-4,9-10H2,1-2H3

InChI_3D 1S/C20H26O8/c1-3-24-14-9-13-15(19(26-14)25-4-2)20(10-21)17(28-20)16(13)27-18(23)11-5-7-12(22)8-6-11/h5-8,13-17,19,21-22H,3-4,9-10H2,1-2H3/t13-,14+,15-,16+,17+,19+,20-/m1/s1

AuxInfo 1/0/N:16,17,19,20,1,2,3,4,8,18,5,6,9,13,10,12,11,7,14,15,25,24,21,27,28,23,26,22/E:(5,6)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;;s9s11;s8;s10;s10s11;;;s15;s16;s17;d7;s11s15;s13s14;s6;s18;s7s12;s13s19;s14s20;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.4483,-1.5865,0;1.8605,-2.3955,0;2.2673,-3.309,0;.6581,-3.4781,0;.866,-2.5,0;3.4429,-1.691,0;3.2618,-3.4135,0;1.5241,-3.9781,0;3.2336,1.3017,0;2.4349,-6.2973,0;-.2259,-3.9781,0;3.3033,.3041,0;2.7105,-5.3361,0;-.866,-1.5,0;.6581,-4.4781,0;3.8496,-2.6045,0;0,3.0104,0;-1.2259,-3.9781,0;.866,-1.5,0;3.3731,-.6934,0;2.9862,-4.3748,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5862,-1.1058,0;1.9989,-1.3673,0;1.6105,-1.9625,0;2.5612,-2.9045,0;1.1149,-3.2748,0;.3688,-2.4477,0;3.928,-1.57,0;3.7112,-3.6327,0;2.7348,1.2668,0;3.7324,1.3366,0;3.1987,1.8005,0;2.9155,-6.4351,0;1.9543,-6.1595,0;2.2971,-6.778,0;-.2259,-4.4781,0;-.2259,-3.4781,0;3.8021,.339,0;2.8046,.2693,0;2.2299,-5.1982,0;3.1912,-5.4739,0;-.433,3.2604,0;-1.4759,-4.4112,0;

Duplicates ChEBI9214

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9214.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9214.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9214.sdf

Formula	C₂₀H₂₆O₈
MW	394.42
InChIKey	MQCIJEYGQHWJFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.439
PSA	106.98
MR	96.6263
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.88141
PM7_Total_Energy_ev	-5168.43925
PM7_Electronic_Energy_ev	-43300.84885
PM7_Dipole_Debye	4.96419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	391.32
PM7_COSMO_Volue_cubic_ang	460.83
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	2.803731128979324
OPENEYE_Name	[(1~{S},2~{S},4~{S},5~{S},6~{R},8~{S},10~{S})-8,10-diethoxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0^{2,4}]decan-5-yl] 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OC2C3CC(OC(C3C4(C2O4)CO)OCC)OCC)O
Canonical_SMILES	CCO[C@H]1O[C@H](OCC)[C@H]2[C@@H](C1)[C@H](OC(=O)c1ccc(cc1)O)[C@H]1[C@]2(CO)O1
InChI	1/C20H26O8/c1-3-24-14-9-13-15(19(26-14)25-4-2)20(10-21)17(28-20)16(13)27-18(23)11-5-7-12(22)8-6-11/h5-8,13-17,19,21-22H,3-4,9-10H2,1-2H3
InChI_3D	1S/C20H26O8/c1-3-24-14-9-13-15(19(26-14)25-4-2)20(10-21)17(28-20)16(13)27-18(23)11-5-7-12(22)8-6-11/h5-8,13-17,19,21-22H,3-4,9-10H2,1-2H3/t13-,14+,15-,16+,17+,19+,20-/m1/s1
AuxInfo	1/0/N:16,17,19,20,1,2,3,4,8,18,5,6,9,13,10,12,11,7,14,15,25,24,21,27,28,23,26,22/E:(5,6)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s9;;s9s11;s8;s10;s10s11;;;s15;s16;s17;d7;s11s15;s13s14;s6;s18;s7s12;s13s19;s14s20;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.4483,-1.5865,0;1.8605,-2.3955,0;2.2673,-3.309,0;.6581,-3.4781,0;.866,-2.5,0;3.4429,-1.691,0;3.2618,-3.4135,0;1.5241,-3.9781,0;3.2336,1.3017,0;2.4349,-6.2973,0;-.2259,-3.9781,0;3.3033,.3041,0;2.7105,-5.3361,0;-.866,-1.5,0;.6581,-4.4781,0;3.8496,-2.6045,0;0,3.0104,0;-1.2259,-3.9781,0;.866,-1.5,0;3.3731,-.6934,0;2.9862,-4.3748,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5862,-1.1058,0;1.9989,-1.3673,0;1.6105,-1.9625,0;2.5612,-2.9045,0;1.1149,-3.2748,0;.3688,-2.4477,0;3.928,-1.57,0;3.7112,-3.6327,0;2.7348,1.2668,0;3.7324,1.3366,0;3.1987,1.8005,0;2.9155,-6.4351,0;1.9543,-6.1595,0;2.2971,-6.778,0;-.2259,-4.4781,0;-.2259,-3.4781,0;3.8021,.339,0;2.8046,.2693,0;2.2299,-5.1982,0;3.1912,-5.4739,0;-.433,3.2604,0;-1.4759,-4.4112,0;
Duplicates	ChEBI9214
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9214.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9214.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9214.sdf