CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8851_t1 (3960)

Formula C₁₅H₇O₆

MW 283.22

InChIKey PPGXDLKTOHUGAQ-SCBYBUSNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.8092

PSA 104.04

MR 75.831

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.08513

PM7_Total_Energy_ev -3707.96688

PM7_Electronic_Energy_ev -22818.50227

PM7_Dipole_Debye 19.23476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.504

PM7_LUMO_Energy_ev 1.216

PM7_COSMO_Area_square_ang 268.07

PM7_COSMO_Volue_cubic_ang 287.39

PM7_Electron_Affinity_ev -1.216

PM7_Ionization_Energy_ev 4.504

PM7_Energy_Gap_ev 5.72

PM7_Global_Hardness_ev 2.86

PM7_Global_Softness_ev 0.34965034965034963

PM7_Chemical_Potential_ev -1.644

PM7_Electronigativity_ev 1.644

PM7_Back_Donation_Energy_ev -0.715

PM7_Electrophilicity_ev 0.4725062937062937

OPENEYE_Name 2,3-dihydroxy-6-oxo-benzofuro[3,2-b]chromen-8-olate

SMILES c1c2c(cc(c1O)O)oc3c4c(cc(cc4=O)[O-])oc3c2

Canonical_SMILES Oc1cc2oc3c(c2c(=O)c1)oc1c(c3)cc(c(c1)O)O

InChI 1/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5,16-18H/p-1/fC15H7O6/h16h/q-1

InChI_3D 1S/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5,16-18H

AuxInfo 1/1/N:1,13,4,2,3,5,10,9,11,12,8,7,15,6,14,19,18,20,21,16,17/F:m/rA:28nCCCCCCCCCCCCCCCOOOO-OOHHHHHHH/rB:;;;d1;;d2s6;d3s5;s1;s2d4;s3d9;s4s6;s5;d6;d13s14;s7s15;s8s14;s9;s10;s11;d12;s1;s2;s3;s4;s13;s18;s20;/rC:.8719,.5038,0;6.0808,.5048,0;.8754,-1.5086,0;6.9528,-1.0022,0;1.7424,.0018,0;5.2135,-1.0018,0;5.2154,.0036,0;1.7418,-1.0055,0;;6.9498,.007,0;.0042,-1.0111,0;6.0818,-1.5041,0;2.6115,.5047,0;3.4762,-1.004,0;3.4792,.0014,0;4.3407,.5126,0;2.6102,-1.5042,0;-.8671,.498,0;7.8142,.5098,0;-.8596,-1.5149,0;6.081,-2.5041,0;.8717,1.0038,0;6.0796,1.0048,0;.8772,-2.0086,0;7.3861,-1.2517,0;2.6118,1.0047,0;-1.2996,.2471,0;-.8574,-2.0149,0;

Duplicates ChEBI8851_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8851_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8851_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8851_t1.sdf

Formula	C₁₅H₇O₆
MW	283.22
InChIKey	PPGXDLKTOHUGAQ-SCBYBUSNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.8092
PSA	104.04
MR	75.831
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.08513
PM7_Total_Energy_ev	-3707.96688
PM7_Electronic_Energy_ev	-22818.50227
PM7_Dipole_Debye	19.23476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.504
PM7_LUMO_Energy_ev	1.216
PM7_COSMO_Area_square_ang	268.07
PM7_COSMO_Volue_cubic_ang	287.39
PM7_Electron_Affinity_ev	-1.216
PM7_Ionization_Energy_ev	4.504
PM7_Energy_Gap_ev	5.72
PM7_Global_Hardness_ev	2.86
PM7_Global_Softness_ev	0.34965034965034963
PM7_Chemical_Potential_ev	-1.644
PM7_Electronigativity_ev	1.644
PM7_Back_Donation_Energy_ev	-0.715
PM7_Electrophilicity_ev	0.4725062937062937
OPENEYE_Name	2,3-dihydroxy-6-oxo-benzofuro[3,2-b]chromen-8-olate
SMILES	c1c2c(cc(c1O)O)oc3c4c(cc(cc4=O)[O-])oc3c2
Canonical_SMILES	Oc1cc2oc3c(c2c(=O)c1)oc1c(c3)cc(c(c1)O)O
InChI	1/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5,16-18H/p-1/fC15H7O6/h16h/q-1
InChI_3D	1S/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5,16-18H
AuxInfo	1/1/N:1,13,4,2,3,5,10,9,11,12,8,7,15,6,14,19,18,20,21,16,17/F:m/rA:28nCCCCCCCCCCCCCCCOOOO-OOHHHHHHH/rB:;;;d1;;d2s6;d3s5;s1;s2d4;s3d9;s4s6;s5;d6;d13s14;s7s15;s8s14;s9;s10;s11;d12;s1;s2;s3;s4;s13;s18;s20;/rC:.8719,.5038,0;6.0808,.5048,0;.8754,-1.5086,0;6.9528,-1.0022,0;1.7424,.0018,0;5.2135,-1.0018,0;5.2154,.0036,0;1.7418,-1.0055,0;;6.9498,.007,0;.0042,-1.0111,0;6.0818,-1.5041,0;2.6115,.5047,0;3.4762,-1.004,0;3.4792,.0014,0;4.3407,.5126,0;2.6102,-1.5042,0;-.8671,.498,0;7.8142,.5098,0;-.8596,-1.5149,0;6.081,-2.5041,0;.8717,1.0038,0;6.0796,1.0048,0;.8772,-2.0086,0;7.3861,-1.2517,0;2.6118,1.0047,0;-1.2996,.2471,0;-.8574,-2.0149,0;
Duplicates	ChEBI8851_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8851_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8851_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8851_t1.sdf