CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6929 (3143)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey VIORQNDMAWQQCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 1.557

PSA 78.27

MR 71.35

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.5314

PM7_Total_Energy_ev -3773.68556

PM7_Electronic_Energy_ev -24842.87169

PM7_Dipole_Debye 3.61839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 287.59

PM7_COSMO_Volue_cubic_ang 314.43

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -5.443

PM7_Electronigativity_ev 5.443

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 3.544657693228045

OPENEYE_Name 7-methoxy-6-[(1~{S},2~{S},5~{S})-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one

SMILES c1c2c(cc(c1C3C4C(O4)(C(=O)O3)C)OC)oc(=O)cc2

Canonical_SMILES COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@]2([C@H]1O2)C

InChI 1/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3

InChI_3D 1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1

AuxInfo 1/0/N:14,15,7,8,1,2,3,4,5,6,9,11,12,10,13,16,17,21,18,19,20/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;s4;s11;s10s12;s13;;d9;d10;s5s9;s10s11;s12s13;s6s15;s1;s2;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8631,-2.1193,0;-.8653,-.5013,0;-1.8159,-.8116,0;-1.8145,-1.8116,0;-2.2199,-2.7257,0;-.8705,2.5031,0;4.3446,1.5014,0;-.5528,-3.0699,0;2.6052,1.5109,0;-.2763,-1.3094,0;-2.6813,-1.3129,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.0693,-.0448,0;-2.0199,-.3551,0;-2.677,-2.523,0;-2.4226,-3.1828,0;-1.7629,-2.9284,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;

Duplicates ChEBI6929

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6929.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	VIORQNDMAWQQCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	1.557
PSA	78.27
MR	71.35
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.5314
PM7_Total_Energy_ev	-3773.68556
PM7_Electronic_Energy_ev	-24842.87169
PM7_Dipole_Debye	3.61839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	287.59
PM7_COSMO_Volue_cubic_ang	314.43
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-5.443
PM7_Electronigativity_ev	5.443
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	3.544657693228045
OPENEYE_Name	7-methoxy-6-[(1~{S},2~{S},5~{S})-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one
SMILES	c1c2c(cc(c1C3C4C(O4)(C(=O)O3)C)OC)oc(=O)cc2
Canonical_SMILES	COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@]2([C@H]1O2)C
InChI	1/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3
InChI_3D	1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1
AuxInfo	1/0/N:14,15,7,8,1,2,3,4,5,6,9,11,12,10,13,16,17,21,18,19,20/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;s4;s11;s10s12;s13;;d9;d10;s5s9;s10s11;s12s13;s6s15;s1;s2;s7;s8;s11;s12;s14;s14;s14;s15;s15;s15;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8631,-2.1193,0;-.8653,-.5013,0;-1.8159,-.8116,0;-1.8145,-1.8116,0;-2.2199,-2.7257,0;-.8705,2.5031,0;4.3446,1.5014,0;-.5528,-3.0699,0;2.6052,1.5109,0;-.2763,-1.3094,0;-2.6813,-1.3129,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.0693,-.0448,0;-2.0199,-.3551,0;-2.677,-2.523,0;-2.4226,-3.1828,0;-1.7629,-2.9284,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;
Duplicates	ChEBI6929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6929.sdf