CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3096_t0 (1023)

Formula C₂₀H₁₄O₈

MW 382.33

InChIKey ZOQMSOSJEWBMHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.5837

PSA 123.27

MR 99.187

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.72894

PM7_Total_Energy_ev -5006.17454

PM7_Electronic_Energy_ev -37710.5864

PM7_Dipole_Debye 5.17463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -2.402

PM7_COSMO_Area_square_ang 352.55

PM7_COSMO_Volue_cubic_ang 393.94

PM7_Electron_Affinity_ev 2.402

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 6.781

PM7_Global_Hardness_ev 3.3905

PM7_Global_Softness_ev 0.2949417490045716

PM7_Chemical_Potential_ev -5.7925

PM7_Electronigativity_ev 5.7925

PM7_Back_Donation_Energy_ev -0.847625

PM7_Electrophilicity_ev 4.948098547411886

OPENEYE_Name 6,11-dihydroxy-3,8-dimethoxy-1-methyl-benzo[b]xanthene-7,10,12-trione

SMILES c1c(c2c(cc1OC)oc3c(c2=O)c(c4c(c3O)C(=O)C(=CC4=O)OC)O)C

Canonical_SMILES COc1cc(C)c2c(c1)oc1c(c2=O)c(O)c2c(c1O)C(=O)C(=CC2=O)OC

InChI 1/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3

InChI_3D 1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3

AuxInfo 1/0/N:18,19,20,1,2,13,7,10,15,8,17,5,3,4,6,16,14,11,12,9,22,23,21,25,26,27,28,24/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d3;;;d1s5;s2d5;s6;s1d2;s3d6;s4d9;;s5s6;s3s13;s4;d13s16;s7;;;d14;d15;d16;s8s9;s11;s12;s10s19;s17s20;s1;s2;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;.8679,1.5134,0;5.2104,0,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0002,0;.8679,-.4978,0;1.7358,1.0056,0;3.4735,1.0078,0;0,1.0056,0;4.3422,-.5012,0;4.3415,1.5149,0;6.9531,-.0086,0;2.6038,-.4989,0;6.0765,-.5057,0;6.0865,1.5111,0;6.958,.9998,0;.8676,-1.4978,0;-1.732,1.0006,0;8.69,.9895,0;2.6029,-1.4989,0;6.0702,-1.5057,0;6.0901,2.5111,0;2.6012,1.5123,0;4.3423,-1.5012,0;4.3398,2.5149,0;-.8675,1.5031,0;7.827,1.4947,0;-.4327,-.2506,0;.8679,2.0134,0;7.3845,-.2613,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;8.4375,.558,0;8.9426,1.4211,0;9.1215,.737,0;4.7754,-1.7511,0;3.9063,2.7641,0;

Duplicates ChEBI3096_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3096_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3096_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3096_t0.sdf

Formula	C₂₀H₁₄O₈
MW	382.33
InChIKey	ZOQMSOSJEWBMHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.5837
PSA	123.27
MR	99.187
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.72894
PM7_Total_Energy_ev	-5006.17454
PM7_Electronic_Energy_ev	-37710.5864
PM7_Dipole_Debye	5.17463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-2.402
PM7_COSMO_Area_square_ang	352.55
PM7_COSMO_Volue_cubic_ang	393.94
PM7_Electron_Affinity_ev	2.402
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	6.781
PM7_Global_Hardness_ev	3.3905
PM7_Global_Softness_ev	0.2949417490045716
PM7_Chemical_Potential_ev	-5.7925
PM7_Electronigativity_ev	5.7925
PM7_Back_Donation_Energy_ev	-0.847625
PM7_Electrophilicity_ev	4.948098547411886
OPENEYE_Name	6,11-dihydroxy-3,8-dimethoxy-1-methyl-benzo[b]xanthene-7,10,12-trione
SMILES	c1c(c2c(cc1OC)oc3c(c2=O)c(c4c(c3O)C(=O)C(=CC4=O)OC)O)C
Canonical_SMILES	COc1cc(C)c2c(c1)oc1c(c2=O)c(O)c2c(c1O)C(=O)C(=CC2=O)OC
InChI	1/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3
InChI_3D	1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3
AuxInfo	1/0/N:18,19,20,1,2,13,7,10,15,8,17,5,3,4,6,16,14,11,12,9,22,23,21,25,26,27,28,24/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;d3;;;d1s5;s2d5;s6;s1d2;s3d6;s4d9;;s5s6;s3s13;s4;d13s16;s7;;;d14;d15;d16;s8s9;s11;s12;s10s19;s17s20;s1;s2;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;.8679,1.5134,0;5.2104,0,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0002,0;.8679,-.4978,0;1.7358,1.0056,0;3.4735,1.0078,0;0,1.0056,0;4.3422,-.5012,0;4.3415,1.5149,0;6.9531,-.0086,0;2.6038,-.4989,0;6.0765,-.5057,0;6.0865,1.5111,0;6.958,.9998,0;.8676,-1.4978,0;-1.732,1.0006,0;8.69,.9895,0;2.6029,-1.4989,0;6.0702,-1.5057,0;6.0901,2.5111,0;2.6012,1.5123,0;4.3423,-1.5012,0;4.3398,2.5149,0;-.8675,1.5031,0;7.827,1.4947,0;-.4327,-.2506,0;.8679,2.0134,0;7.3845,-.2613,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;8.4375,.558,0;8.9426,1.4211,0;9.1215,.737,0;4.7754,-1.7511,0;3.9063,2.7641,0;
Duplicates	ChEBI3096_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3096_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3096_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3096_t0.sdf