CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192706 (106266)

Formula C₁₆H₁₁O₇

MW 315.26

InChIKey JGUZGNYPMHHYRK-CODKGSMSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 2.291

PSA 120.36

MR 82.504

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.63406

PM7_Total_Energy_ev -4181.62808

PM7_Electronic_Energy_ev -27518.38397

PM7_Dipole_Debye 9.50718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.274

PM7_LUMO_Energy_ev 2.622

PM7_COSMO_Area_square_ang 306.23

PM7_COSMO_Volue_cubic_ang 330.48

PM7_Electron_Affinity_ev -2.622

PM7_Ionization_Energy_ev 4.274

PM7_Energy_Gap_ev 6.896

PM7_Global_Hardness_ev 3.448

PM7_Global_Softness_ev 0.2900232018561485

PM7_Chemical_Potential_ev -0.826

PM7_Electronigativity_ev 0.826

PM7_Back_Donation_Energy_ev -0.862

PM7_Electrophilicity_ev 0.09893793503480279

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-chromen-3-olate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)[O-])O)O

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O

InChI 1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3/p-1/fC16H11O7/h21h/q-1

InChI_3D 1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3

AuxInfo 1/1/N:16,1,2,3,5,4,6,11,9,10,12,8,7,14,15,13,20,21,22,18,17,23,19/F:m/rA:34nCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s15;d14;s8s13;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s16;s16;s16;s20;s21;s22;/rC: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;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.732,1.0005,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;

Duplicates ChEBI192706

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192706.sdf

Formula	C₁₆H₁₁O₇
MW	315.26
InChIKey	JGUZGNYPMHHYRK-CODKGSMSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	2.291
PSA	120.36
MR	82.504
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.63406
PM7_Total_Energy_ev	-4181.62808
PM7_Electronic_Energy_ev	-27518.38397
PM7_Dipole_Debye	9.50718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.274
PM7_LUMO_Energy_ev	2.622
PM7_COSMO_Area_square_ang	306.23
PM7_COSMO_Volue_cubic_ang	330.48
PM7_Electron_Affinity_ev	-2.622
PM7_Ionization_Energy_ev	4.274
PM7_Energy_Gap_ev	6.896
PM7_Global_Hardness_ev	3.448
PM7_Global_Softness_ev	0.2900232018561485
PM7_Chemical_Potential_ev	-0.826
PM7_Electronigativity_ev	0.826
PM7_Back_Donation_Energy_ev	-0.862
PM7_Electrophilicity_ev	0.09893793503480279
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-chromen-3-olate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)[O-])O)O
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
InChI	1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3/p-1/fC16H11O7/h21h/q-1
InChI_3D	1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
AuxInfo	1/1/N:16,1,2,3,5,4,6,11,9,10,12,8,7,14,15,13,20,21,22,18,17,23,19/F:m/rA:34nCCCCCCCCCCCCCCCCO-OOOOOOHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s15;d14;s8s13;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s16;s16;s16;s20;s21;s22;/rC: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;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.732,1.0005,0;4.3408,-.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;
Duplicates	ChEBI192706
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192706.sdf