CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178150 (94303)

Formula C₃₀H₂₀O₁₁

MW 556.48

InChIKey GPBSBBVDERLESN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.65

logP 3.8242

PSA 190.28

MR 143.799

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.57172

PM7_Total_Energy_ev -7201.8673

PM7_Electronic_Energy_ev -68681.14172

PM7_Dipole_Debye 5.10177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 475

PM7_COSMO_Volue_cubic_ang 584.19

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 3.2572758620689655

OPENEYE_Name (1~{S},13~{R},21~{S})-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,5,8,10,15,17,19-heptaen-7-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c4c(cc3O)OC5(C(C4c6c(cc(cc6O)O)O5)O)c7ccc(cc7)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2c(c(=O)c1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O

InChI 1/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H

InChI_3D 1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,10,9,12,14,20,21,22,24,23,18,17,16,13,15,28,26,27,25,19,29,30,35,36,37,39,38,31,40,41,32,34,33/E:(1,2)(3,4)(5,6)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;;s3d4;;;d9s15;d10s16;s13d15;s5d6;s7d8;s10d11;s9d13;s11d16;s12;s13;d25s26;s15s16;s28;s14s29;d26;s19s25;s17s30;s18s30;s20;s21;s22;s23;s24;s27;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s28;s29;s35;s36;s37;s38;s39;s40;s41;/rC:-.8675,.4975,0;.8675,.4975,0;5.5268,-3.5054,0;5.8281,-5.214,0;-.8675,1.5027,0;.8675,1.5027,0;6.5167,-3.3309,0;6.818,-5.0395,0;.866,-5.25,0;.3277,-1.8916,0;-.9991,-3.0049,0;;0,-3.75,0;5.1875,-4.4461,0;1.7321,-3.75,0;1.9553,-2.484,0;1.7321,-4.75,0;.9705,-2.6576,0;.866,-3.25,0;0,2.0104,0;7.1674,-4.097,0;-.6571,-2.0652,0;0,-4.75,0;-.3563,-3.7709,0;0,-1.75,0;-.866,-3.25,0;-.866,-2.25,0;2.5981,-3.25,0;3.4641,-3.75,0;3.4641,-4.75,0;-1.7321,-3.75,0;.866,-2.25,0;2.5981,-5.25,0;.6285,-3.5973,0;0,3.0104,0;8.1522,-3.9234,0;-1.782,-.7246,0;-1.5155,-5.625,0;-.6984,-4.7106,0;-1.7321,-1.75,0;4.0626,-2.1055,0;-1.3001,.2469,0;1.3001,.2469,0;5.2049,-3.1228,0;5.6564,-5.6836,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.6864,-2.8605,0;7.1383,-5.4235,0;.866,-5.75,0;.4987,-1.4217,0;-1.4915,-3.0917,0;2.9195,-2.867,0;3.9565,-3.8368,0;-.433,3.2604,0;8.3232,-3.4535,0;-2.2744,-.8115,0;-1.5155,-6.125,0;-1.1908,-4.7975,0;-2.1651,-2,0;3.7412,-1.7225,0;

Duplicates ChEBI178150

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178150.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178150.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178150.sdf

Formula	C₃₀H₂₀O₁₁
MW	556.48
InChIKey	GPBSBBVDERLESN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.65
logP	3.8242
PSA	190.28
MR	143.799
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.57172
PM7_Total_Energy_ev	-7201.8673
PM7_Electronic_Energy_ev	-68681.14172
PM7_Dipole_Debye	5.10177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	475
PM7_COSMO_Volue_cubic_ang	584.19
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	3.2572758620689655
OPENEYE_Name	(1~{S},13~{R},21~{S})-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,5,8,10,15,17,19-heptaen-7-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c4c(cc3O)OC5(C(C4c6c(cc(cc6O)O)O5)O)c7ccc(cc7)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2c(c(=O)c1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O
InChI	1/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H
InChI_3D	1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,10,9,12,14,20,21,22,24,23,18,17,16,13,15,28,26,27,25,19,29,30,35,36,37,39,38,31,40,41,32,34,33/E:(1,2)(3,4)(5,6)(7,8)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;;s3d4;;;d9s15;d10s16;s13d15;s5d6;s7d8;s10d11;s9d13;s11d16;s12;s13;d25s26;s15s16;s28;s14s29;d26;s19s25;s17s30;s18s30;s20;s21;s22;s23;s24;s27;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s28;s29;s35;s36;s37;s38;s39;s40;s41;/rC:-.8675,.4975,0;.8675,.4975,0;5.5268,-3.5054,0;5.8281,-5.214,0;-.8675,1.5027,0;.8675,1.5027,0;6.5167,-3.3309,0;6.818,-5.0395,0;.866,-5.25,0;.3277,-1.8916,0;-.9991,-3.0049,0;;0,-3.75,0;5.1875,-4.4461,0;1.7321,-3.75,0;1.9553,-2.484,0;1.7321,-4.75,0;.9705,-2.6576,0;.866,-3.25,0;0,2.0104,0;7.1674,-4.097,0;-.6571,-2.0652,0;0,-4.75,0;-.3563,-3.7709,0;0,-1.75,0;-.866,-3.25,0;-.866,-2.25,0;2.5981,-3.25,0;3.4641,-3.75,0;3.4641,-4.75,0;-1.7321,-3.75,0;.866,-2.25,0;2.5981,-5.25,0;.6285,-3.5973,0;0,3.0104,0;8.1522,-3.9234,0;-1.782,-.7246,0;-1.5155,-5.625,0;-.6984,-4.7106,0;-1.7321,-1.75,0;4.0626,-2.1055,0;-1.3001,.2469,0;1.3001,.2469,0;5.2049,-3.1228,0;5.6564,-5.6836,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.6864,-2.8605,0;7.1383,-5.4235,0;.866,-5.75,0;.4987,-1.4217,0;-1.4915,-3.0917,0;2.9195,-2.867,0;3.9565,-3.8368,0;-.433,3.2604,0;8.3232,-3.4535,0;-2.2744,-.8115,0;-1.5155,-6.125,0;-1.1908,-4.7975,0;-2.1651,-2,0;3.7412,-1.7225,0;
Duplicates	ChEBI178150
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178150.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178150.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178150.sdf