CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194129_t0 (107451)

Formula C₂₈H₂₂O₁₀

MW 518.48

InChIKey CVKOMOBAWQEFIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.36

logP 4.0515

PSA 177.89

MR 136.606

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.92641

PM7_Total_Energy_ev -6688.77187

PM7_Electronic_Energy_ev -61569.86555

PM7_Dipole_Debye 4.86296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 457.05

PM7_COSMO_Volue_cubic_ang 549.26

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 2.9341335216205686

OPENEYE_Name (6~{S},9~{R})-5,6,8-trihydroxy-2-methyl-9-[(2~{R})-5,6,8-trihydroxy-2-methyl-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)C)O

Canonical_SMILES C[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/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3,5-8,10,17,21,31-36H,4H2,1-2H3

InChI_3D 1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3,5-8,10,17,21,31-36H,4H2,1-2H3/t10-,17+,21+/m1/s1

AuxInfo 1/0/N:27,28,17,23,2,1,18,3,22,26,8,4,19,20,21,14,25,13,12,11,24,9,10,5,6,7,16,15,29,30,37,34,38,33,36,35,31,32/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s1;s2;s3;s17;s18;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s33;s34;s35;s36;s37;s38;/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;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;5.3418,-2.821,0;6.282,-2.4803,0;5.9823,-3.1207,0;.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;

Duplicates ChEBI194129_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t0.sdf

Formula	C₂₈H₂₂O₁₀
MW	518.48
InChIKey	CVKOMOBAWQEFIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.36
logP	4.0515
PSA	177.89
MR	136.606
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.92641
PM7_Total_Energy_ev	-6688.77187
PM7_Electronic_Energy_ev	-61569.86555
PM7_Dipole_Debye	4.86296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	457.05
PM7_COSMO_Volue_cubic_ang	549.26
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	2.9341335216205686
OPENEYE_Name	(6~{S},9~{R})-5,6,8-trihydroxy-2-methyl-9-[(2~{R})-5,6,8-trihydroxy-2-methyl-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)C)O
Canonical_SMILES	C[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/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3,5-8,10,17,21,31-36H,4H2,1-2H3
InChI_3D	1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3,5-8,10,17,21,31-36H,4H2,1-2H3/t10-,17+,21+/m1/s1
AuxInfo	1/0/N:27,28,17,23,2,1,18,3,22,26,8,4,19,20,21,14,25,13,12,11,24,9,10,5,6,7,16,15,29,30,37,34,38,33,36,35,31,32/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s1;s2;s3;s17;s18;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s33;s34;s35;s36;s37;s38;/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;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;5.3418,-2.821,0;6.282,-2.4803,0;5.9823,-3.1207,0;.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;
Duplicates	ChEBI194129_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194129_t0.sdf