CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47 (78)

Formula C₂₂H₂₆O₈

MW 418.44

InChIKey KOWMJRJXZMEZLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.2074

PSA 95.84

MR 107.886

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.34124

PM7_Total_Energy_ev -5413.22102

PM7_Electronic_Energy_ev -44665.89589

PM7_Dipole_Debye 1.85589

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev 0.02

PM7_COSMO_Area_square_ang 422.01

PM7_COSMO_Volue_cubic_ang 479.69

PM7_Electron_Affinity_ev -0.02

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.271

PM7_Electronigativity_ev 4.271

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.1255466091820088

OPENEYE_Name 4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol

SMILES c1c(cc(c(c1OC)O)OC)C2C3COC(C3CO2)c4cc(c(c(c4)OC)O)OC

Canonical_SMILES COc1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O

InChI 1/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3

InChI_3D 1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,13,14,5,6,17,18,7,8,9,10,11,12,15,16,25,26,27,28,29,30,23,24/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)(25,26,27,28)(29,30)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s5;s6;s13s15;s14s16s17;;;;;s14s15;s13s16;s11;s12;s7s19;s8s20;s9s21;s10s22;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:.2801,2.3143,0;1.1435,.8094,0;-4.2348,-.7743,0;-3.3824,-2.2855,0;.2803,1.3142,0;-3.3753,-1.2855,0;1.152,2.8145,0;2.0154,1.3096,0;-5.1103,-1.2682,0;-4.258,-2.7793,0;2.0241,2.3147,0;-5.1264,-2.2732,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;.2856,4.3143,0;3.7474,1.2997,0;-5.9568,.243,0;-5.1346,-4.2732,0;;-3.084,.0206,0;2.8915,2.8123,0;-5.9973,-2.7645,0;1.1518,3.8145,0;2.8786,.8047,0;-5.9698,-.757,0;-4.265,-3.7793,0;-.1526,2.5648,0;1.1414,.3094,0;-4.2291,-.2743,0;-2.9516,-2.5392,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;.0357,3.8812,0;.5355,4.7474,0;-.1474,4.5642,0;3.4999,1.7342,0;3.995,.8653,0;4.1819,1.5473,0;-5.4569,.2365,0;-6.4568,.2495,0;-5.9503,.7429,0;-5.3815,-3.8384,0;-4.8877,-4.7079,0;-5.5693,-4.5201,0;2.8928,3.3123,0;-6.4278,-2.5101,0;

Duplicates ChEBI47;ChEBI49211_s0;ChEBI49212

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI47.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI47.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI47.sdf

Formula	C₂₂H₂₆O₈
MW	418.44
InChIKey	KOWMJRJXZMEZLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.2074
PSA	95.84
MR	107.886
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.34124
PM7_Total_Energy_ev	-5413.22102
PM7_Electronic_Energy_ev	-44665.89589
PM7_Dipole_Debye	1.85589
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	0.02
PM7_COSMO_Area_square_ang	422.01
PM7_COSMO_Volue_cubic_ang	479.69
PM7_Electron_Affinity_ev	-0.02
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.271
PM7_Electronigativity_ev	4.271
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.1255466091820088
OPENEYE_Name	4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol
SMILES	c1c(cc(c(c1OC)O)OC)C2C3COC(C3CO2)c4cc(c(c(c4)OC)O)OC
Canonical_SMILES	COc1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O
InChI	1/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3
InChI_3D	1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,13,14,5,6,17,18,7,8,9,10,11,12,15,16,25,26,27,28,29,30,23,24/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)(25,26,27,28)(29,30)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s5;s6;s13s15;s14s16s17;;;;;s14s15;s13s16;s11;s12;s7s19;s8s20;s9s21;s10s22;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:.2801,2.3143,0;1.1435,.8094,0;-4.2348,-.7743,0;-3.3824,-2.2855,0;.2803,1.3142,0;-3.3753,-1.2855,0;1.152,2.8145,0;2.0154,1.3096,0;-5.1103,-1.2682,0;-4.258,-2.7793,0;2.0241,2.3147,0;-5.1264,-2.2732,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;.2856,4.3143,0;3.7474,1.2997,0;-5.9568,.243,0;-5.1346,-4.2732,0;;-3.084,.0206,0;2.8915,2.8123,0;-5.9973,-2.7645,0;1.1518,3.8145,0;2.8786,.8047,0;-5.9698,-.757,0;-4.265,-3.7793,0;-.1526,2.5648,0;1.1414,.3094,0;-4.2291,-.2743,0;-2.9516,-2.5392,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;.0357,3.8812,0;.5355,4.7474,0;-.1474,4.5642,0;3.4999,1.7342,0;3.995,.8653,0;4.1819,1.5473,0;-5.4569,.2365,0;-6.4568,.2495,0;-5.9503,.7429,0;-5.3815,-3.8384,0;-4.8877,-4.7079,0;-5.5693,-4.5201,0;2.8928,3.3123,0;-6.4278,-2.5101,0;
Duplicates	ChEBI47;ChEBI49211_s0;ChEBI49212
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI47.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI47.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI47.sdf