CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18236 (6905)

Formula C₁₇H₁₀O₆

MW 310.26

InChIKey RQQOEIJLJPCYJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.7034

PSA 89.13

MR 81.491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.49293

PM7_Total_Energy_ev -3993.7444

PM7_Electronic_Energy_ev -27685.49625

PM7_Dipole_Debye 4.54643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 281.94

PM7_COSMO_Volue_cubic_ang 313.61

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 3.4045716652608746

OPENEYE_Name (3~{S},7~{R})-11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,4,9,11,14(19),15,17-heptaen-13-one

SMILES c1cc2c(c(c1)O)c(=O)c3c(o2)c4c(cc3O)OC5C4C=CO5

Canonical_SMILES Oc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3

InChI 1/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H

InChI_3D 1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1

AuxInfo 1/0/N:1,3,2,13,14,4,16,11,12,8,9,7,5,6,15,10,17,22,23,18,21,19,20/rA:33cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;;d13;s5s6;s7s13;s16;d15;s8s10;s9s17;s14s17;s11;s12;s1;s2;s3;s4;s13;s14;s16;s17;s22;s23;/rC:;-.5,.866,0;1,0,0;1,5.1962,0;1,1.7321,0;1,3.4641,0;-.5,4.3301,0;0,1.7321,0;0,5.1962,0;0,3.4641,0;1.5,.866,0;1.5,4.3301,0;-2.3917,4.1313,0;-3.0608,4.8744,0;1.5,2.5981,0;-1.4781,4.538,0;-1.5827,5.5326,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;2.5,.866,0;2.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.25,5.6292,0;-2.4956,3.6422,0;-3.5581,4.8222,0;-1.4259,4.0408,0;-1.6349,6.0298,0;2.75,1.299,0;2.75,4.7631,0;

Duplicates ChEBI18236;ChEBI174227_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18236.sdf

Formula	C₁₇H₁₀O₆
MW	310.26
InChIKey	RQQOEIJLJPCYJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.7034
PSA	89.13
MR	81.491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.49293
PM7_Total_Energy_ev	-3993.7444
PM7_Electronic_Energy_ev	-27685.49625
PM7_Dipole_Debye	4.54643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	281.94
PM7_COSMO_Volue_cubic_ang	313.61
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	3.4045716652608746
OPENEYE_Name	(3~{S},7~{R})-11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,4,9,11,14(19),15,17-heptaen-13-one
SMILES	c1cc2c(c(c1)O)c(=O)c3c(o2)c4c(cc3O)OC5C4C=CO5
Canonical_SMILES	Oc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3
InChI	1/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H
InChI_3D	1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1
AuxInfo	1/0/N:1,3,2,13,14,4,16,11,12,8,9,7,5,6,15,10,17,22,23,18,21,19,20/rA:33cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;;d13;s5s6;s7s13;s16;d15;s8s10;s9s17;s14s17;s11;s12;s1;s2;s3;s4;s13;s14;s16;s17;s22;s23;/rC:;-.5,.866,0;1,0,0;1,5.1962,0;1,1.7321,0;1,3.4641,0;-.5,4.3301,0;0,1.7321,0;0,5.1962,0;0,3.4641,0;1.5,.866,0;1.5,4.3301,0;-2.3917,4.1313,0;-3.0608,4.8744,0;1.5,2.5981,0;-1.4781,4.538,0;-1.5827,5.5326,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;2.5,.866,0;2.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.25,5.6292,0;-2.4956,3.6422,0;-3.5581,4.8222,0;-1.4259,4.0408,0;-1.6349,6.0298,0;2.75,1.299,0;2.75,4.7631,0;
Duplicates	ChEBI18236;ChEBI174227_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18236.sdf