CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9697 (4460)

Formula C₁₃H₁₀O₈

MW 294.22

InChIKey RKJCLPSFLUKWQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 0.7099

PSA 111.52

MR 66.136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.07008

PM7_Total_Energy_ev -4091.19139

PM7_Electronic_Energy_ev -26663.28764

PM7_Dipole_Debye 0.12481

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -2.257

PM7_COSMO_Area_square_ang 267.99

PM7_COSMO_Volue_cubic_ang 292.85

PM7_Electron_Affinity_ev 2.257

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 7.087

PM7_Global_Hardness_ev 3.5435

PM7_Global_Softness_ev 0.28220685762664033

PM7_Chemical_Potential_ev -5.8005

PM7_Electronigativity_ev 5.8005

PM7_Back_Donation_Energy_ev -0.885875

PM7_Electrophilicity_ev 4.747537780443065

OPENEYE_Name 4,9-dihydroxy-6,7-dimethoxy-benzo[f][1,3]benzodioxole-5,8-dione

SMILES c12c(c(c3c(c1O)OCO3)O)C(=O)C(=C(C2=O)OC)OC

Canonical_SMILES COC1=C(OC)C(=O)c2c(C1=O)c(O)c1c(c2O)OCO1

InChI 1/C13H10O8/c1-18-10-6(14)4-5(7(15)11(10)19-2)9(17)13-12(8(4)16)20-3-21-13/h16-17H,3H2,1-2H3

InChI_3D 1S/C13H10O8/c1-18-10-6(14)4-5(7(15)11(10)19-2)9(17)13-12(8(4)16)20-3-21-13/h16-17H,3H2,1-2H3

AuxInfo 1/0/N:12,13,11,1,2,7,8,5,6,9,10,3,4,14,15,18,19,20,21,16,17/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:31nCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s2;s7;s8d9;;;;d7;d8;s3s11;s4s11;s5;s6;s9s12;s10s13;s11;s11;s12;s12;s12;s13;s13;s13;s18;s19;/rC:1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;2.6012,.5067,0;2.6037,-1.5046,0;.8679,.5078,0;.8679,-1.5035,0;;0,-1.0057,0;5.0234,-.5047,0;-2.3826,.3681,0;-.8639,-2.5069,0;.8679,1.5078,0;.8676,-2.5035,0;4.4313,.3108,0;4.4307,-1.3199,0;2.5999,1.5067,0;2.6022,-2.5046,0;-1.5181,.8706,0;-.8653,-1.5069,0;5.3951,-.1703,0;5.3949,-.8394,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;-.3639,-2.5062,0;-.8632,-3.0069,0;-1.3639,-2.5076,0;2.1665,1.7561,0;3.0348,-2.7553,0;

Duplicates ChEBI9697

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9697.sdf

Formula	C₁₃H₁₀O₈
MW	294.22
InChIKey	RKJCLPSFLUKWQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	0.7099
PSA	111.52
MR	66.136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.07008
PM7_Total_Energy_ev	-4091.19139
PM7_Electronic_Energy_ev	-26663.28764
PM7_Dipole_Debye	0.12481
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-2.257
PM7_COSMO_Area_square_ang	267.99
PM7_COSMO_Volue_cubic_ang	292.85
PM7_Electron_Affinity_ev	2.257
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	7.087
PM7_Global_Hardness_ev	3.5435
PM7_Global_Softness_ev	0.28220685762664033
PM7_Chemical_Potential_ev	-5.8005
PM7_Electronigativity_ev	5.8005
PM7_Back_Donation_Energy_ev	-0.885875
PM7_Electrophilicity_ev	4.747537780443065
OPENEYE_Name	4,9-dihydroxy-6,7-dimethoxy-benzo[f][1,3]benzodioxole-5,8-dione
SMILES	c12c(c(c3c(c1O)OCO3)O)C(=O)C(=C(C2=O)OC)OC
Canonical_SMILES	COC1=C(OC)C(=O)c2c(C1=O)c(O)c1c(c2O)OCO1
InChI	1/C13H10O8/c1-18-10-6(14)4-5(7(15)11(10)19-2)9(17)13-12(8(4)16)20-3-21-13/h16-17H,3H2,1-2H3
InChI_3D	1S/C13H10O8/c1-18-10-6(14)4-5(7(15)11(10)19-2)9(17)13-12(8(4)16)20-3-21-13/h16-17H,3H2,1-2H3
AuxInfo	1/0/N:12,13,11,1,2,7,8,5,6,9,10,3,4,14,15,18,19,20,21,16,17/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:31nCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s1;s2;s7;s8d9;;;;d7;d8;s3s11;s4s11;s5;s6;s9s12;s10s13;s11;s11;s12;s12;s12;s13;s13;s13;s18;s19;/rC:1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;2.6012,.5067,0;2.6037,-1.5046,0;.8679,.5078,0;.8679,-1.5035,0;;0,-1.0057,0;5.0234,-.5047,0;-2.3826,.3681,0;-.8639,-2.5069,0;.8679,1.5078,0;.8676,-2.5035,0;4.4313,.3108,0;4.4307,-1.3199,0;2.5999,1.5067,0;2.6022,-2.5046,0;-1.5181,.8706,0;-.8653,-1.5069,0;5.3951,-.1703,0;5.3949,-.8394,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;-.3639,-2.5062,0;-.8632,-3.0069,0;-1.3639,-2.5076,0;2.1665,1.7561,0;3.0348,-2.7553,0;
Duplicates	ChEBI9697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9697.sdf