CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192825 (106343)

Formula C₁₆H₁₁O₅

MW 283.26

InChIKey OUMMPAFEQHTYIZ-PCKDNARUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.31156

PM7_Total_Energy_ev -3590.9829

PM7_Electronic_Energy_ev -22886.59782

PM7_Dipole_Debye 17.57764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.392

PM7_LUMO_Energy_ev 1.656

PM7_COSMO_Area_square_ang 292.96

PM7_COSMO_Volue_cubic_ang 311.46

PM7_Electron_Affinity_ev -1.656

PM7_Ionization_Energy_ev 4.392

PM7_Energy_Gap_ev 6.048

PM7_Global_Hardness_ev 3.024

PM7_Global_Softness_ev 0.3306878306878307

PM7_Chemical_Potential_ev -1.368

PM7_Electronigativity_ev 1.368

PM7_Back_Donation_Energy_ev -0.756

PM7_Electrophilicity_ev 0.30942857142857144

OPENEYE_Name 2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-7-olate

SMILES c1cc(cc2c1c(=O)cc(o2)c3ccc(c(c3)OC)O)[O-]

Canonical_SMILES COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)O

InChI 1/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3/p-1/fC16H11O5/h17h/q-1

InChI_3D 1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3

AuxInfo 1/1/N:16,2,3,1,4,5,6,13,7,9,8,11,15,14,10,12,17,20,18,21,19/F:m/rA:32nCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1;s3d6;s6d8;s4;s5d11;;s7d13;s8s13;;s9;d15;s10s14;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s20;/rC:.868,-.4978,0;4.3484,2.5014,0;;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8206,1.4931,0;-.8675,1.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8677,-.9978,0;3.9156,2.7518,0;-.4327,-.2506,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7428,0;6.9475,3.5016,0;

Duplicates ChEBI192825

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192825.sdf

Formula	C₁₆H₁₁O₅
MW	283.26
InChIKey	OUMMPAFEQHTYIZ-PCKDNARUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.31156
PM7_Total_Energy_ev	-3590.9829
PM7_Electronic_Energy_ev	-22886.59782
PM7_Dipole_Debye	17.57764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.392
PM7_LUMO_Energy_ev	1.656
PM7_COSMO_Area_square_ang	292.96
PM7_COSMO_Volue_cubic_ang	311.46
PM7_Electron_Affinity_ev	-1.656
PM7_Ionization_Energy_ev	4.392
PM7_Energy_Gap_ev	6.048
PM7_Global_Hardness_ev	3.024
PM7_Global_Softness_ev	0.3306878306878307
PM7_Chemical_Potential_ev	-1.368
PM7_Electronigativity_ev	1.368
PM7_Back_Donation_Energy_ev	-0.756
PM7_Electrophilicity_ev	0.30942857142857144
OPENEYE_Name	2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-7-olate
SMILES	c1cc(cc2c1c(=O)cc(o2)c3ccc(c(c3)OC)O)[O-]
Canonical_SMILES	COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)O
InChI	1/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3/p-1/fC16H11O5/h17h/q-1
InChI_3D	1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3
AuxInfo	1/1/N:16,2,3,1,4,5,6,13,7,9,8,11,15,14,10,12,17,20,18,21,19/F:m/rA:32nCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1;s3d6;s6d8;s4;s5d11;;s7d13;s8s13;;s9;d15;s10s14;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s20;/rC:.868,-.4978,0;4.3484,2.5014,0;;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8206,1.4931,0;-.8675,1.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8677,-.9978,0;3.9156,2.7518,0;-.4327,-.2506,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7428,0;6.9475,3.5016,0;
Duplicates	ChEBI192825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192825.sdf