CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4704 (1889)

Formula C₁₈H₁₂O₉

MW 372.29

InChIKey FBPGRTYADYGYRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.2236

PSA 153.75

MR 85.9536

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.9462

PM7_Total_Energy_ev -5030.21575

PM7_Electronic_Energy_ev -37729.81364

PM7_Dipole_Debye 4.04131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -2.188

PM7_COSMO_Area_square_ang 313.78

PM7_COSMO_Volue_cubic_ang 363.29

PM7_Electron_Affinity_ev 2.188

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 7.062

PM7_Global_Hardness_ev 3.531

PM7_Global_Softness_ev 0.2832058906825262

PM7_Chemical_Potential_ev -5.719

PM7_Electronigativity_ev 5.719

PM7_Back_Donation_Energy_ev -0.88275

PM7_Electrophilicity_ev 4.631402010761824

OPENEYE_Name (4~{R},6~{R},8~{S})-2,4,6,15,18-pentahydroxy-7,9-dioxapentacyclo[10.8.0.0^{3,10}.0^{4,8}.0^{14,19}]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione

SMILES c1cc(c2c(c1O)C(=O)c3cc4c(c(c3C2=O)O)C5(CC(OC5O4)O)O)O

Canonical_SMILES O[C@@H]1O[C@H]2[C@](C1)(O)c1c(O2)cc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O

InChI 1/C18H12O9/c19-6-1-2-7(20)12-11(6)14(22)5-3-8-13(16(24)10(5)15(12)23)18(25)4-9(21)27-17(18)26-8/h1-3,9,17,19-21,24-25H,4H2

InChI_3D 1S/C18H12O9/c19-6-1-2-7(20)12-11(6)14(22)5-3-8-13(16(24)10(5)15(12)23)18(25)4-9(21)27-17(18)26-8/h1-3,9,17,19-21,24-25H,4H2/t9-,17+,18-/m1/s1

AuxInfo 1/0/N:1,2,3,15,4,10,11,9,17,5,6,7,8,13,14,12,16,18,23,24,26,19,20,25,27,21,22/rA:39cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHH/rB:d1;;d3;s4;;s6;;s3d8;s1d6;s2d7;d5s8;s4s6;s5s7;;;s15;s8s15s16;d13;d14;s9s16;s16s17;s10;s11;s12;s17;s18;s1;s2;s3;s15;s15;s16;s17;s23;s24;s25;s26;s27;/rC:;-.5,.866,0;4,1.732,0;3,1.732,0;2.5,2.5981,0;1.5,.866,0;1,1.7321,0;4,3.4641,0;4.5,2.5981,0;1,0,0;0,1.7321,0;3,3.4641,0;2.5,.866,0;1.5,2.5981,0;4.7737,5.2018,0;5.5827,3.8005,0;5.7518,5.4097,0;4.6691,4.2072,0;3,0,0;1,3.4641,0;5.4781,2.806,0;6.2518,4.5437,0;1.5,-.866,0;-.5,2.5981,0;2.125,4.9796,0;5.211,7.074,0;3.7556,4.614,0;-.25,-.433,0;-1,.866,0;4.25,1.299,0;4.2737,5.2018,0;4.7214,5.699,0;6.0394,3.5971,0;6.2086,5.613,0;2,-.866,0;-1,2.5981,0;1.625,4.9796,0;5.5456,7.4456,0;3.3511,4.3201,0;

Duplicates ChEBI4704

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4704.sdf

Formula	C₁₈H₁₂O₉
MW	372.29
InChIKey	FBPGRTYADYGYRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.2236
PSA	153.75
MR	85.9536
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.9462
PM7_Total_Energy_ev	-5030.21575
PM7_Electronic_Energy_ev	-37729.81364
PM7_Dipole_Debye	4.04131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-2.188
PM7_COSMO_Area_square_ang	313.78
PM7_COSMO_Volue_cubic_ang	363.29
PM7_Electron_Affinity_ev	2.188
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	7.062
PM7_Global_Hardness_ev	3.531
PM7_Global_Softness_ev	0.2832058906825262
PM7_Chemical_Potential_ev	-5.719
PM7_Electronigativity_ev	5.719
PM7_Back_Donation_Energy_ev	-0.88275
PM7_Electrophilicity_ev	4.631402010761824
OPENEYE_Name	(4~{R},6~{R},8~{S})-2,4,6,15,18-pentahydroxy-7,9-dioxapentacyclo[10.8.0.0^{3,10}.0^{4,8}.0^{14,19}]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione
SMILES	c1cc(c2c(c1O)C(=O)c3cc4c(c(c3C2=O)O)C5(CC(OC5O4)O)O)O
Canonical_SMILES	O[C@@H]1O[C@H]2[C@](C1)(O)c1c(O2)cc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O
InChI	1/C18H12O9/c19-6-1-2-7(20)12-11(6)14(22)5-3-8-13(16(24)10(5)15(12)23)18(25)4-9(21)27-17(18)26-8/h1-3,9,17,19-21,24-25H,4H2
InChI_3D	1S/C18H12O9/c19-6-1-2-7(20)12-11(6)14(22)5-3-8-13(16(24)10(5)15(12)23)18(25)4-9(21)27-17(18)26-8/h1-3,9,17,19-21,24-25H,4H2/t9-,17+,18-/m1/s1
AuxInfo	1/0/N:1,2,3,15,4,10,11,9,17,5,6,7,8,13,14,12,16,18,23,24,26,19,20,25,27,21,22/rA:39cCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHH/rB:d1;;d3;s4;;s6;;s3d8;s1d6;s2d7;d5s8;s4s6;s5s7;;;s15;s8s15s16;d13;d14;s9s16;s16s17;s10;s11;s12;s17;s18;s1;s2;s3;s15;s15;s16;s17;s23;s24;s25;s26;s27;/rC:;-.5,.866,0;4,1.732,0;3,1.732,0;2.5,2.5981,0;1.5,.866,0;1,1.7321,0;4,3.4641,0;4.5,2.5981,0;1,0,0;0,1.7321,0;3,3.4641,0;2.5,.866,0;1.5,2.5981,0;4.7737,5.2018,0;5.5827,3.8005,0;5.7518,5.4097,0;4.6691,4.2072,0;3,0,0;1,3.4641,0;5.4781,2.806,0;6.2518,4.5437,0;1.5,-.866,0;-.5,2.5981,0;2.125,4.9796,0;5.211,7.074,0;3.7556,4.614,0;-.25,-.433,0;-1,.866,0;4.25,1.299,0;4.2737,5.2018,0;4.7214,5.699,0;6.0394,3.5971,0;6.2086,5.613,0;2,-.866,0;-1,2.5981,0;1.625,4.9796,0;5.5456,7.4456,0;3.3511,4.3201,0;
Duplicates	ChEBI4704
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4704.sdf