CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15795 (5182)

Formula C₃₀H₂₈O₁₁

MW 564.54

InChIKey KLZOEWZFKUESNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.51

logP 3.3916

PSA 194.21

MR 145.954

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.65388

PM7_Total_Energy_ev -7311.05499

PM7_Electronic_Energy_ev -75067.02707

PM7_Dipole_Debye 3.66555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -2.179

PM7_COSMO_Area_square_ang 475.57

PM7_COSMO_Volue_cubic_ang 600.26

PM7_Electron_Affinity_ev 2.179

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 6.317

PM7_Global_Hardness_ev 3.1585

PM7_Global_Softness_ev 0.3166059838530948

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -0.789625

PM7_Electrophilicity_ev 4.509879096089916

OPENEYE_Name (1~{R},3~{R},4~{S})-4,7,9-trihydroxy-1,3-dimethyl-6-[(1~{R},3~{R},4~{S})-4,7,9,10-tetrahydroxy-1,3-dimethyl-3,4-dihydro-1~{H}-benzo[g]isochromen-5-yl]-3,4-dihydro-1~{H}-benzo[g]isochromene-5,10-dione

SMILES c1c2c(c(cc1O)O)c(c3c(c2c4c5c(c(cc4O)O)C(=O)C6=C(C5=O)C(C(OC6C)C)O)C(C(OC3C)C)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)c(c1c(O)cc(c3c1C(=O)C1=C(C3=O)[C@H](O[C@@H]([C@H]1O)C)C)O)c1c(c2O)[C@@H](C)O[C@@H]([C@H]1O)C

InChI 1/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3

InChI_3D 1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/t8-,9-,10-,11-,26-,27-/m1/s1

AuxInfo 1/0/N:27,28,29,30,1,2,3,22,24,25,26,12,4,13,14,15,11,20,5,6,7,9,10,8,19,21,23,16,18,17,35,36,37,38,40,41,39,32,31,33,34/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;s4;s6;d7;s8;d6;s10;s1d2;s2d5;d3s7;s3d9;s5d11;s8;s9;s17;s18d19;s10;s11;s19;s20;s21;s23;s22;s24;s25;s26;d17;d18;s22s25;s24s26;s12;s13;s14;s15;s16;s21;s23;s1;s2;s3;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:.8679,.5078,0;0,-1.0056,0;1.7246,3.7678,0;1.7358,0,0;1.7371,-1.0056,0;2.6012,.5067,0;2.5965,2.2567,0;3.4631,2.7668,0;3.4617,3.7724,0;3.4735,.0022,0;3.4738,-1.0059,0;;.8679,-1.5034,0;1.7273,2.7622,0;2.5912,4.2679,0;2.6038,-1.5045,0;4.3298,2.2624,0;4.327,4.2736,0;5.2008,2.7693,0;5.1984,3.7774,0;4.3415,.5093,0;4.3422,-1.5069,0;6.0701,2.2645,0;6.0654,4.2807,0;5.2154,.0028,0;6.9427,2.7733,0;5.4651,-2.8491,0;7.1847,5.6259,0;6.2002,-.1711,0;8.6652,3.0823,0;4.3298,1.2624,0;4.3234,5.2736,0;5.2158,-1.0053,0;6.9404,3.7814,0;-.8675,.4975,0;.8676,-2.5034,0;.8611,2.2624,0;2.5882,5.2679,0;2.6028,-2.5045,0;3.6965,1.2735,0;7.1978,.9262,0;.8679,1.0078,0;-.4327,-1.2562,0;1.2913,4.0172,0;4.6627,.8925,0;4.0206,-1.8897,0;5.7486,1.8815,0;5.7428,4.6626,0;5.3869,.4725,0;7.1154,2.3041,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;6.8004,5.9457,0;7.5045,6.0103,0;7.5691,5.3061,0;6.2871,.3212,0;6.1132,-.6635,0;6.6925,-.2581,0;8.7534,2.5902,0;8.5769,3.5744,0;9.1573,3.1706,0;-1.2998,.2462,0;1.3005,-2.7535,0;.4282,2.5125,0;3.0204,5.5192,0;3.0356,-2.7549,0;3.2044,1.1853,0;7.69,1.0141,0;

Duplicates ChEBI15795

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15795.sdf

Formula	C₃₀H₂₈O₁₁
MW	564.54
InChIKey	KLZOEWZFKUESNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.51
logP	3.3916
PSA	194.21
MR	145.954
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.65388
PM7_Total_Energy_ev	-7311.05499
PM7_Electronic_Energy_ev	-75067.02707
PM7_Dipole_Debye	3.66555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-2.179
PM7_COSMO_Area_square_ang	475.57
PM7_COSMO_Volue_cubic_ang	600.26
PM7_Electron_Affinity_ev	2.179
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	6.317
PM7_Global_Hardness_ev	3.1585
PM7_Global_Softness_ev	0.3166059838530948
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-0.789625
PM7_Electrophilicity_ev	4.509879096089916
OPENEYE_Name	(1~{R},3~{R},4~{S})-4,7,9-trihydroxy-1,3-dimethyl-6-[(1~{R},3~{R},4~{S})-4,7,9,10-tetrahydroxy-1,3-dimethyl-3,4-dihydro-1~{H}-benzo[g]isochromen-5-yl]-3,4-dihydro-1~{H}-benzo[g]isochromene-5,10-dione
SMILES	c1c2c(c(cc1O)O)c(c3c(c2c4c5c(c(cc4O)O)C(=O)C6=C(C5=O)C(C(OC6C)C)O)C(C(OC3C)C)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)c(c1c(O)cc(c3c1C(=O)C1=C(C3=O)[C@H](O[C@@H]([C@H]1O)C)C)O)c1c(c2O)[C@@H](C)O[C@@H]([C@H]1O)C
InChI	1/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3
InChI_3D	1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/t8-,9-,10-,11-,26-,27-/m1/s1
AuxInfo	1/0/N:27,28,29,30,1,2,3,22,24,25,26,12,4,13,14,15,11,20,5,6,7,9,10,8,19,21,23,16,18,17,35,36,37,38,40,41,39,32,31,33,34/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;s4;s6;d7;s8;d6;s10;s1d2;s2d5;d3s7;s3d9;s5d11;s8;s9;s17;s18d19;s10;s11;s19;s20;s21;s23;s22;s24;s25;s26;d17;d18;s22s25;s24s26;s12;s13;s14;s15;s16;s21;s23;s1;s2;s3;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;s38;s39;s40;s41;/rC:.8679,.5078,0;0,-1.0056,0;1.7246,3.7678,0;1.7358,0,0;1.7371,-1.0056,0;2.6012,.5067,0;2.5965,2.2567,0;3.4631,2.7668,0;3.4617,3.7724,0;3.4735,.0022,0;3.4738,-1.0059,0;;.8679,-1.5034,0;1.7273,2.7622,0;2.5912,4.2679,0;2.6038,-1.5045,0;4.3298,2.2624,0;4.327,4.2736,0;5.2008,2.7693,0;5.1984,3.7774,0;4.3415,.5093,0;4.3422,-1.5069,0;6.0701,2.2645,0;6.0654,4.2807,0;5.2154,.0028,0;6.9427,2.7733,0;5.4651,-2.8491,0;7.1847,5.6259,0;6.2002,-.1711,0;8.6652,3.0823,0;4.3298,1.2624,0;4.3234,5.2736,0;5.2158,-1.0053,0;6.9404,3.7814,0;-.8675,.4975,0;.8676,-2.5034,0;.8611,2.2624,0;2.5882,5.2679,0;2.6028,-2.5045,0;3.6965,1.2735,0;7.1978,.9262,0;.8679,1.0078,0;-.4327,-1.2562,0;1.2913,4.0172,0;4.6627,.8925,0;4.0206,-1.8897,0;5.7486,1.8815,0;5.7428,4.6626,0;5.3869,.4725,0;7.1154,2.3041,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;6.8004,5.9457,0;7.5045,6.0103,0;7.5691,5.3061,0;6.2871,.3212,0;6.1132,-.6635,0;6.6925,-.2581,0;8.7534,2.5902,0;8.5769,3.5744,0;9.1573,3.1706,0;-1.2998,.2462,0;1.3005,-2.7535,0;.4282,2.5125,0;3.0204,5.5192,0;3.0356,-2.7549,0;3.2044,1.1853,0;7.69,1.0141,0;
Duplicates	ChEBI15795
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15795.sdf