CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2504 (623)

Formula C₁₇H₁₂O₆

MW 312.28

InChIKey OQIQSTLJSLGHID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 2.2765

PSA 74.97

MR 79.4775

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.82018

PM7_Total_Energy_ev -4019.84073

PM7_Electronic_Energy_ev -28308.26679

PM7_Dipole_Debye 8.29052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 294.2

PM7_COSMO_Volue_cubic_ang 328.65

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -5.393

PM7_Electronigativity_ev 5.393

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 3.502462548169557

OPENEYE_Name (3~{S},7~{R})-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione

SMILES c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)CC4)C5C=COC5O2

Canonical_SMILES COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3

InChI 1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3

InChI_3D 1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1

AuxInfo 1/0/N:17,13,14,7,8,1,9,15,11,6,4,10,2,3,5,12,16,18,19,23,22,21,20/rA:35cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;d7;s2;d9;s10;s10;s9;s11s13;s3s7;s15;;d11;d12;s5s12;s4s16;s8s16;s6s17;s1;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-.7737,-3.4697,0;-1.7518,-3.6776,0;2.5,-.866,0;3,-1.7321,0;3.9781,-1.5241,0;2.5,-2.5981,0;3.1691,-.1229,0;4.0827,-.5296,0;-.6691,-2.4752,0;-1.5827,-2.0685,0;1,1.7321,0;4.7213,-2.1933,0;3,-3.4641,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;1.5,.866,0;-.25,.433,0;-.4021,-3.8043,0;-1.9552,-4.1344,0;2.7646,.171,0;3.4191,.3101,0;4.2372,-.0541,0;4.5717,-.6336,0;-.2124,-2.6786,0;-2.0394,-1.8651,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;

Duplicates ChEBI2504;ChEBI125421_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2504.sdf

Formula	C₁₇H₁₂O₆
MW	312.28
InChIKey	OQIQSTLJSLGHID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	2.2765
PSA	74.97
MR	79.4775
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.82018
PM7_Total_Energy_ev	-4019.84073
PM7_Electronic_Energy_ev	-28308.26679
PM7_Dipole_Debye	8.29052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	294.2
PM7_COSMO_Volue_cubic_ang	328.65
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-5.393
PM7_Electronigativity_ev	5.393
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	3.502462548169557
OPENEYE_Name	(3~{S},7~{R})-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
SMILES	c1c2c(c3c(c1OC)c4c(c(=O)o3)C(=O)CC4)C5C=COC5O2
Canonical_SMILES	COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3
InChI	1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
InChI_3D	1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
AuxInfo	1/0/N:17,13,14,7,8,1,9,15,11,6,4,10,2,3,5,12,16,18,19,23,22,21,20/rA:35cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;d7;s2;d9;s10;s10;s9;s11s13;s3s7;s15;;d11;d12;s5s12;s4s16;s8s16;s6s17;s1;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;1.5,-.866,0;0,-1.7321,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-.7737,-3.4697,0;-1.7518,-3.6776,0;2.5,-.866,0;3,-1.7321,0;3.9781,-1.5241,0;2.5,-2.5981,0;3.1691,-.1229,0;4.0827,-.5296,0;-.6691,-2.4752,0;-1.5827,-2.0685,0;1,1.7321,0;4.7213,-2.1933,0;3,-3.4641,0;1.5,-2.5981,0;-1.4781,-1.0739,0;-2.2518,-2.8116,0;1.5,.866,0;-.25,.433,0;-.4021,-3.8043,0;-1.9552,-4.1344,0;2.7646,.171,0;3.4191,.3101,0;4.2372,-.0541,0;4.5717,-.6336,0;-.2124,-2.6786,0;-2.0394,-1.8651,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;
Duplicates	ChEBI2504;ChEBI125421_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2504.sdf