CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180755_s0 (96538)

Formula C₂₇H₂₄O₉

MW 492.48

InChIKey VDIFGESBHJLSFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.0567

PSA 134.91

MR 128.238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.97503

PM7_Total_Energy_ev -6295.34924

PM7_Electronic_Energy_ev -53340.46782

PM7_Dipole_Debye 4.70187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 486.25

PM7_COSMO_Volue_cubic_ang 552.78

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 2.9056866223437305

OPENEYE_Name (~{E})-3-[(2~{S},3~{S})-3-[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal

SMILES c1cc2c(cc1C=CC=O)OC(C(O2)CO)c3ccc4c(c3)OC(C(O4)c5ccc(c(c5)O)O)CO

Canonical_SMILES O=C/C=C/c1ccc2c(c1)O[C@H]([C@@H](O2)CO)c1ccc2c(c1)O[C@@H]([C@H](O2)c1ccc(c(c1)O)O)CO

InChI 1/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2

InChI_3D 1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2/b2-1+/t24-,25+,26+,27-/m0/s1

AuxInfo 1/0/N:20,19,1,3,2,6,4,5,21,7,9,8,26,27,10,12,11,17,18,14,13,15,16,24,25,23,22,28,35,36,33,34,31,32,29,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1d7;s2d8;s3d9;s5;s4;s7d14;s8d13;s6;s9d17;s10;w19;s20;s11;s12;s22;s23;s24;s25;d21;s13s23;s15s22;s14s24;s16s25;s17;s18;s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s33;s34;s35;s36;/rC:;4.8063,-2.12,0;5.9313,-5.5448,0;.8679,.5078,0;5.1538,-3.0636,0;6.7984,-6.0428,0;.8679,-1.5035,0;3.1738,-2.7104,0;5.0628,-7.0469,0;0,-1.0057,0;3.8163,-1.9434,0;5.0635,-6.0417,0;4.5015,-3.8288,0;1.7358,0,0;1.7371,-1.0057,0;3.5112,-3.6535,0;6.7978,-7.048,0;5.93,-7.5552,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.7292,-3.0082,0;3.4748,-1.0035,0;4.1985,-5.5399,0;3.4735,.0022,0;3.2082,-5.3646,0;4.0722,1.6466,0;1.484,-5.664,0;-2.5959,-2.5094,0;4.8483,-4.7698,0;2.6038,-1.5046,0;2.6012,.5067,0;2.8678,-4.4191,0;7.665,-7.546,0;5.9294,-8.5552,0;4.4142,2.5863,0;.4987,-5.8351,0;-.4337,.2487,0;5.1274,-1.7367,0;5.9316,-5.0448,0;.8679,1.0078,0;5.646,-3.1514,0;7.2313,-5.7925,0;.8677,-2.0035,0;2.6816,-2.6224,0;4.6289,-7.2954,0;-1.2987,-1.2575,0;-.4305,-2.7563,0;-1.7285,-3.5082,0;3.9672,-.9165,0;4.0268,-6.0095,0;3.966,-.0843,0;3.2073,-5.8646,0;3.6023,1.8177,0;4.542,1.4756,0;1.5695,-6.1566,0;1.3984,-5.1714,0;8.0974,-7.295,0;6.3622,-8.8054,0;4.0929,2.9693,0;.3265,-6.3045,0;

Duplicates ChEBI180755_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180755_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180755_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180755_s0.sdf

Formula	C₂₇H₂₄O₉
MW	492.48
InChIKey	VDIFGESBHJLSFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.0567
PSA	134.91
MR	128.238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.97503
PM7_Total_Energy_ev	-6295.34924
PM7_Electronic_Energy_ev	-53340.46782
PM7_Dipole_Debye	4.70187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	486.25
PM7_COSMO_Volue_cubic_ang	552.78
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	2.9056866223437305
OPENEYE_Name	(~{E})-3-[(2~{S},3~{S})-3-[(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
SMILES	c1cc2c(cc1C=CC=O)OC(C(O2)CO)c3ccc4c(c3)OC(C(O4)c5ccc(c(c5)O)O)CO
Canonical_SMILES	O=C/C=C/c1ccc2c(c1)O[C@H]([C@@H](O2)CO)c1ccc2c(c1)O[C@@H]([C@H](O2)c1ccc(c(c1)O)O)CO
InChI	1/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2
InChI_3D	1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2/b2-1+/t24-,25+,26+,27-/m0/s1
AuxInfo	1/0/N:20,19,1,3,2,6,4,5,21,7,9,8,26,27,10,12,11,17,18,14,13,15,16,24,25,23,22,28,35,36,33,34,31,32,29,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s1d7;s2d8;s3d9;s5;s4;s7d14;s8d13;s6;s9d17;s10;w19;s20;s11;s12;s22;s23;s24;s25;d21;s13s23;s15s22;s14s24;s16s25;s17;s18;s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s33;s34;s35;s36;/rC:;4.8063,-2.12,0;5.9313,-5.5448,0;.8679,.5078,0;5.1538,-3.0636,0;6.7984,-6.0428,0;.8679,-1.5035,0;3.1738,-2.7104,0;5.0628,-7.0469,0;0,-1.0057,0;3.8163,-1.9434,0;5.0635,-6.0417,0;4.5015,-3.8288,0;1.7358,0,0;1.7371,-1.0057,0;3.5112,-3.6535,0;6.7978,-7.048,0;5.93,-7.5552,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.7292,-3.0082,0;3.4748,-1.0035,0;4.1985,-5.5399,0;3.4735,.0022,0;3.2082,-5.3646,0;4.0722,1.6466,0;1.484,-5.664,0;-2.5959,-2.5094,0;4.8483,-4.7698,0;2.6038,-1.5046,0;2.6012,.5067,0;2.8678,-4.4191,0;7.665,-7.546,0;5.9294,-8.5552,0;4.4142,2.5863,0;.4987,-5.8351,0;-.4337,.2487,0;5.1274,-1.7367,0;5.9316,-5.0448,0;.8679,1.0078,0;5.646,-3.1514,0;7.2313,-5.7925,0;.8677,-2.0035,0;2.6816,-2.6224,0;4.6289,-7.2954,0;-1.2987,-1.2575,0;-.4305,-2.7563,0;-1.7285,-3.5082,0;3.9672,-.9165,0;4.0268,-6.0095,0;3.966,-.0843,0;3.2073,-5.8646,0;3.6023,1.8177,0;4.542,1.4756,0;1.5695,-6.1566,0;1.3984,-5.1714,0;8.0974,-7.295,0;6.3622,-8.8054,0;4.0929,2.9693,0;.3265,-6.3045,0;
Duplicates	ChEBI180755_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180755_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180755_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180755_s0.sdf