CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181278_s0 (96888)

Formula C₂₀H₁₆O₆

MW 352.34

InChIKey SNMGCHVOXFNCCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.0374

PSA 91.68

MR 90.6684

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.45935

PM7_Total_Energy_ev -4441.02287

PM7_Electronic_Energy_ev -35733.7491

PM7_Dipole_Debye 2.73997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 322.11

PM7_COSMO_Volue_cubic_ang 383.37

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.6526699372056517

OPENEYE_Name (1~{S},2~{S},5~{S},6~{S},7~{S})-spiro[11-oxatricyclo[4.4.1.0^{1,6}]undeca-3,8-diene-10,3'-2,4-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol

SMILES c1cc2cccc3c2c(c1)OC4(O3)C=CC(C56C4(O5)C(C=CC6O)O)O

Canonical_SMILES O[C@H]1C=CC2([C@]34[C@]1(O3)[C@@H](O)C=C[C@@H]4O)Oc1cccc3c1c(O2)ccc3

InChI 1/C20H16O6/c21-14-7-8-16(23)20-18(10-9-15(22)19(14,20)26-20)24-12-5-1-3-11-4-2-6-13(25-18)17(11)12/h1-10,14-16,21-23H

InChI_3D 1S/C20H16O6/c21-14-7-8-16(23)20-18(10-9-15(22)19(14,20)26-20)24-12-5-1-3-11-4-2-6-13(25-18)17(11)12/h1-10,14-16,21-23H/t14-,15-,16-,19-,20+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,13,14,7,9,10,15,17,16,8,18,19,20,24,26,25,21,22,23/E:(1,2)(3,4)(5,6)(12,13)(24,25)/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;d11;;d13;s11;s12;s13;s14;s15s17;s16s18s19;s9s18;s10s18;s19s20;s15;s16;s17;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s24;s25;s26;/rC:;0,3.4641,0;-.5,.866,0;-.5,2.5981,0;1,0,0;1,3.4641,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;1.5,2.5981,0;4.5,-.866,0;3.5,-.866,0;4.5,2.5981,0;3.5,2.5981,0;5,0,0;3,0,0;5,1.732,0;3,1.732,0;4.5,.866,0;3.5,.866,0;2.5,.866,0;2.5,2.5981,0;4,0,0;5.766,-.6428,0;2.234,-.6428,0;5.766,2.3748,0;-.25,-.433,0;-.25,3.8971,0;-1,.866,0;-1,2.5981,0;1.25,-.433,0;1.25,3.8971,0;4.75,-1.299,0;3.25,-1.299,0;4.75,3.0311,0;3.25,3.0311,0;5.383,.3214,0;2.617,.3214,0;5.383,1.4107,0;6.2359,-.4718,0;2.3208,-1.1352,0;6.2359,2.2038,0;

Duplicates ChEBI181278_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181278_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181278_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181278_s0.sdf

Formula	C₂₀H₁₆O₆
MW	352.34
InChIKey	SNMGCHVOXFNCCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.0374
PSA	91.68
MR	90.6684
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.45935
PM7_Total_Energy_ev	-4441.02287
PM7_Electronic_Energy_ev	-35733.7491
PM7_Dipole_Debye	2.73997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	322.11
PM7_COSMO_Volue_cubic_ang	383.37
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.6526699372056517
OPENEYE_Name	(1~{S},2~{S},5~{S},6~{S},7~{S})-spiro[11-oxatricyclo[4.4.1.0^{1,6}]undeca-3,8-diene-10,3'-2,4-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol
SMILES	c1cc2cccc3c2c(c1)OC4(O3)C=CC(C56C4(O5)C(C=CC6O)O)O
Canonical_SMILES	O[C@H]1C=CC2([C@]34[C@]1(O3)[C@@H](O)C=C[C@@H]4O)Oc1cccc3c1c(O2)ccc3
InChI	1/C20H16O6/c21-14-7-8-16(23)20-18(10-9-15(22)19(14,20)26-20)24-12-5-1-3-11-4-2-6-13(25-18)17(11)12/h1-10,14-16,21-23H
InChI_3D	1S/C20H16O6/c21-14-7-8-16(23)20-18(10-9-15(22)19(14,20)26-20)24-12-5-1-3-11-4-2-6-13(25-18)17(11)12/h1-10,14-16,21-23H/t14-,15-,16-,19-,20+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,13,14,7,9,10,15,17,16,8,18,19,20,24,26,25,21,22,23/E:(1,2)(3,4)(5,6)(12,13)(24,25)/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;;d11;;d13;s11;s12;s13;s14;s15s17;s16s18s19;s9s18;s10s18;s19s20;s15;s16;s17;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s24;s25;s26;/rC:;0,3.4641,0;-.5,.866,0;-.5,2.5981,0;1,0,0;1,3.4641,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;1.5,2.5981,0;4.5,-.866,0;3.5,-.866,0;4.5,2.5981,0;3.5,2.5981,0;5,0,0;3,0,0;5,1.732,0;3,1.732,0;4.5,.866,0;3.5,.866,0;2.5,.866,0;2.5,2.5981,0;4,0,0;5.766,-.6428,0;2.234,-.6428,0;5.766,2.3748,0;-.25,-.433,0;-.25,3.8971,0;-1,.866,0;-1,2.5981,0;1.25,-.433,0;1.25,3.8971,0;4.75,-1.299,0;3.25,-1.299,0;4.75,3.0311,0;3.25,3.0311,0;5.383,.3214,0;2.617,.3214,0;5.383,1.4107,0;6.2359,-.4718,0;2.3208,-1.1352,0;6.2359,2.2038,0;
Duplicates	ChEBI181278_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181278_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181278_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181278_s0.sdf