CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194132_t0 (107453)

Formula C₂₈H₂₂O₁₁

MW 534.48

InChIKey NRBDGGQJVUCCEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.81

logP 3.0239

PSA 198.12

MR 137.768

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.46373

PM7_Total_Energy_ev -6983.72399

PM7_Electronic_Energy_ev -64389.52924

PM7_Dipole_Debye 6.42251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 468.32

PM7_COSMO_Volue_cubic_ang 560.92

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 2.960969927016812

OPENEYE_Name (6~{S},9~{R})-5,6,8-trihydroxy-2-methyl-9-[(2~{S})-5,6,8-trihydroxy-2-(hydroxymethyl)-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-6,9-dihydrobenzo[g]chromen-4-one

SMILES c1c2c(c(cc(c2C3c4cc5c(c(c4C(C=C3O)O)O)c(=O)cc(o5)C)O)O)c(c6c1OC(CC6=O)CO)O

Canonical_SMILES OC[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c(O)cc(c1[C@@H]1C(=C[C@@H](c2c1cc1oc(C)cc(=O)c1c2O)O)O)O

InChI 1/C28H22O11/c1-9-2-13(30)25-19(38-9)4-11-21(15(32)6-17(34)23(11)27(25)36)22-12-5-20-26(14(31)3-10(8-29)39-20)28(37)24(12)18(35)7-16(22)33/h2,4-7,10,17,21,29,32-37H,3,8H2,1H3

InChI_3D 1S/C28H22O11/c1-9-2-13(30)25-19(38-9)4-11-21(15(32)6-17(34)23(11)27(25)36)22-12-5-20-26(14(31)3-10(8-29)39-20)28(37)24(12)18(35)7-16(22)33/h2,4-7,10,17,21,29,32-37H,3,8H2,1H3/t10-,17-,21-/m0/s1

AuxInfo 1/0/N:27,17,23,2,1,18,3,28,22,26,8,4,19,20,21,14,25,13,12,11,24,9,10,5,6,7,16,15,39,29,30,37,34,38,33,36,35,31,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;;;d2;s4;s8;s1d7;s2d6;d3s5;s3d9;d5s7;s6d10;;;s6s17;s7;d18;d17;s20;s8s9s21;s10s18;s23;s22;s26;d19;d20;s12s22;s11s26;s13;s14;s15;s16;s21;s25;s28;s1;s2;s3;s17;s18;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;/rC:2.6038,-1.5045,0;-.4648,-4.3703,0;;1.7371,-1.0056,0;1.7358,0,0;-.1658,-6.0813,0;3.4735,.0022,0;.5224,-4.1948,0;.8679,-1.5034,0;1.1688,-4.9684,0;3.4738,-1.0059,0;-.8098,-5.3089,0;.8679,.5078,0;0,-1.0056,0;2.6012,.5067,0;.8232,-5.9149,0;-1.4975,-7.1946,0;2.5056,-3.8516,0;-.5059,-7.0275,0;4.3415,.5093,0;1.8593,-3.0779,0;-2.1425,-6.4231,0;5.2154,.0028,0;.8673,-3.2534,0;2.16,-4.8007,0;5.2158,-1.0053,0;-3.1278,-6.5936,0;5.8119,-2.6506,0;.1355,-7.7947,0;4.3398,1.5093,0;-1.7959,-5.4845,0;4.3422,-1.5069,0;.8679,1.5078,0;-.8653,-1.5068,0;2.5985,1.5067,0;1.4625,-6.6838,0;2.2021,-2.1385,0;2.1553,-5.8007,0;6.1526,-3.5908,0;2.6033,-2.0045,0;-.7859,-3.987,0;-.4337,.2487,0;-1.6707,-7.6636,0;2.9981,-3.7653,0;5.3869,.4725,0;5.7078,-.0842,0;.375,-3.166,0;2.6522,-4.8887,0;5.7082,-.9187,0;-3.2131,-6.1009,0;-3.6205,-6.6788,0;-3.0426,-7.0863,0;6.282,-2.4803,0;5.3418,-2.821,0;.4349,1.7578,0;-.8646,-2.0068,0;2.1648,1.7555,0;1.2894,-7.1529,0;1.881,-1.7552,0;2.5872,-6.0527,0;6.6449,-3.6784,0;

Duplicates ChEBI194132_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194132_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194132_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194132_t0.sdf

Formula	C₂₈H₂₂O₁₁
MW	534.48
InChIKey	NRBDGGQJVUCCEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.81
logP	3.0239
PSA	198.12
MR	137.768
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.46373
PM7_Total_Energy_ev	-6983.72399
PM7_Electronic_Energy_ev	-64389.52924
PM7_Dipole_Debye	6.42251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	468.32
PM7_COSMO_Volue_cubic_ang	560.92
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	2.960969927016812
OPENEYE_Name	(6~{S},9~{R})-5,6,8-trihydroxy-2-methyl-9-[(2~{S})-5,6,8-trihydroxy-2-(hydroxymethyl)-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-6,9-dihydrobenzo[g]chromen-4-one
SMILES	c1c2c(c(cc(c2C3c4cc5c(c(c4C(C=C3O)O)O)c(=O)cc(o5)C)O)O)c(c6c1OC(CC6=O)CO)O
Canonical_SMILES	OC[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c(O)cc(c1[C@@H]1C(=C[C@@H](c2c1cc1oc(C)cc(=O)c1c2O)O)O)O
InChI	1/C28H22O11/c1-9-2-13(30)25-19(38-9)4-11-21(15(32)6-17(34)23(11)27(25)36)22-12-5-20-26(14(31)3-10(8-29)39-20)28(37)24(12)18(35)7-16(22)33/h2,4-7,10,17,21,29,32-37H,3,8H2,1H3
InChI_3D	1S/C28H22O11/c1-9-2-13(30)25-19(38-9)4-11-21(15(32)6-17(34)23(11)27(25)36)22-12-5-20-26(14(31)3-10(8-29)39-20)28(37)24(12)18(35)7-16(22)33/h2,4-7,10,17,21,29,32-37H,3,8H2,1H3/t10-,17-,21-/m0/s1
AuxInfo	1/0/N:27,17,23,2,1,18,3,28,22,26,8,4,19,20,21,14,25,13,12,11,24,9,10,5,6,7,16,15,39,29,30,37,34,38,33,36,35,31,32/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;;;d2;s4;s8;s1d7;s2d6;d3s5;s3d9;d5s7;s6d10;;;s6s17;s7;d18;d17;s20;s8s9s21;s10s18;s23;s22;s26;d19;d20;s12s22;s11s26;s13;s14;s15;s16;s21;s25;s28;s1;s2;s3;s17;s18;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;/rC:2.6038,-1.5045,0;-.4648,-4.3703,0;;1.7371,-1.0056,0;1.7358,0,0;-.1658,-6.0813,0;3.4735,.0022,0;.5224,-4.1948,0;.8679,-1.5034,0;1.1688,-4.9684,0;3.4738,-1.0059,0;-.8098,-5.3089,0;.8679,.5078,0;0,-1.0056,0;2.6012,.5067,0;.8232,-5.9149,0;-1.4975,-7.1946,0;2.5056,-3.8516,0;-.5059,-7.0275,0;4.3415,.5093,0;1.8593,-3.0779,0;-2.1425,-6.4231,0;5.2154,.0028,0;.8673,-3.2534,0;2.16,-4.8007,0;5.2158,-1.0053,0;-3.1278,-6.5936,0;5.8119,-2.6506,0;.1355,-7.7947,0;4.3398,1.5093,0;-1.7959,-5.4845,0;4.3422,-1.5069,0;.8679,1.5078,0;-.8653,-1.5068,0;2.5985,1.5067,0;1.4625,-6.6838,0;2.2021,-2.1385,0;2.1553,-5.8007,0;6.1526,-3.5908,0;2.6033,-2.0045,0;-.7859,-3.987,0;-.4337,.2487,0;-1.6707,-7.6636,0;2.9981,-3.7653,0;5.3869,.4725,0;5.7078,-.0842,0;.375,-3.166,0;2.6522,-4.8887,0;5.7082,-.9187,0;-3.2131,-6.1009,0;-3.6205,-6.6788,0;-3.0426,-7.0863,0;6.282,-2.4803,0;5.3418,-2.821,0;.4349,1.7578,0;-.8646,-2.0068,0;2.1648,1.7555,0;1.2894,-7.1529,0;1.881,-1.7552,0;2.5872,-6.0527,0;6.6449,-3.6784,0;
Duplicates	ChEBI194132_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194132_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194132_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194132_t0.sdf