CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192765 (106310)

Formula C₁₆H₁₁O₅

MW 283.26

InChIKey XWNGZFCAANGSRW-FBOSRBEUNA-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 1.77

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.2403

PM7_Total_Energy_ev -3590.7541

PM7_Electronic_Energy_ev -23281.41249

PM7_Dipole_Debye 15.39758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.099

PM7_LUMO_Energy_ev 1.643

PM7_COSMO_Area_square_ang 289.32

PM7_COSMO_Volue_cubic_ang 314.67

PM7_Electron_Affinity_ev -1.643

PM7_Ionization_Energy_ev 4.099

PM7_Energy_Gap_ev 5.742

PM7_Global_Hardness_ev 2.871

PM7_Global_Softness_ev 0.34831069313827934

PM7_Chemical_Potential_ev -1.228

PM7_Electronigativity_ev 1.228

PM7_Back_Donation_Energy_ev -0.71775

PM7_Electrophilicity_ev 0.2626234761407175

OPENEYE_Name 2-(3-hydroxyphenyl)-8-methoxy-4-oxo-chromen-7-olate

SMILES c1cc(cc(c1)O)c2cc(=O)c3ccc(c(c3o2)OC)[O-]

Canonical_SMILES COc1c(O)ccc2c1oc(cc2=O)c1cccc(c1)O

InChI 1/C16H12O5/c1-20-16-12(18)6-5-11-13(19)8-14(21-15(11)16)9-3-2-4-10(17)7-9/h2-8,17-18H,1H3/p-1/fC16H11O5/h18h/q-1

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

AuxInfo 1/1/N:16,1,2,5,3,4,6,13,7,11,8,9,15,14,10,12,20,17,18,21,19/F:m/rA:32nCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;s3;s4;d8;d5s6;d9s10;;s7d13;s8s13;;s9;d15;s10s14;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s20;/rC:5.2134,3.0032,0;4.3484,2.5014,0;.868,-.4978,0;;6.0835,2.4998,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0885,1.4947,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;1.7335,3.0141,0;-.8675,1.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8676,2.5138,0;5.2131,3.5032,0;3.9156,2.7518,0;.8677,-.9978,0;-.4327,-.2506,0;6.516,2.7507,0;5.2128,.498,0;3.9084,-.2548,0;1.4833,3.447,0;2.1664,3.2643,0;1.9837,2.5812,0;7.3874,1.2435,0;

Duplicates ChEBI192765

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192765.sdf

Formula	C₁₆H₁₁O₅
MW	283.26
InChIKey	XWNGZFCAANGSRW-FBOSRBEUNA-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	1.77
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.2403
PM7_Total_Energy_ev	-3590.7541
PM7_Electronic_Energy_ev	-23281.41249
PM7_Dipole_Debye	15.39758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.099
PM7_LUMO_Energy_ev	1.643
PM7_COSMO_Area_square_ang	289.32
PM7_COSMO_Volue_cubic_ang	314.67
PM7_Electron_Affinity_ev	-1.643
PM7_Ionization_Energy_ev	4.099
PM7_Energy_Gap_ev	5.742
PM7_Global_Hardness_ev	2.871
PM7_Global_Softness_ev	0.34831069313827934
PM7_Chemical_Potential_ev	-1.228
PM7_Electronigativity_ev	1.228
PM7_Back_Donation_Energy_ev	-0.71775
PM7_Electrophilicity_ev	0.2626234761407175
OPENEYE_Name	2-(3-hydroxyphenyl)-8-methoxy-4-oxo-chromen-7-olate
SMILES	c1cc(cc(c1)O)c2cc(=O)c3ccc(c(c3o2)OC)[O-]
Canonical_SMILES	COc1c(O)ccc2c1oc(cc2=O)c1cccc(c1)O
InChI	1/C16H12O5/c1-20-16-12(18)6-5-11-13(19)8-14(21-15(11)16)9-3-2-4-10(17)7-9/h2-8,17-18H,1H3/p-1/fC16H11O5/h18h/q-1
InChI_3D	1S/C16H12O5/c1-20-16-12(18)6-5-11-13(19)8-14(21-15(11)16)9-3-2-4-10(17)7-9/h2-8,17-18H,1H3
AuxInfo	1/1/N:16,1,2,5,3,4,6,13,7,11,8,9,15,14,10,12,20,17,18,21,19/F:m/rA:32nCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:d1;;d3;s1;;s2d6;s3;s4;d8;d5s6;d9s10;;s7d13;s8s13;;s9;d15;s10s14;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s20;/rC:5.2134,3.0032,0;4.3484,2.5014,0;.868,-.4978,0;;6.0835,2.4998,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0885,1.4947,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;1.7335,3.0141,0;-.8675,1.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8676,2.5138,0;5.2131,3.5032,0;3.9156,2.7518,0;.8677,-.9978,0;-.4327,-.2506,0;6.516,2.7507,0;5.2128,.498,0;3.9084,-.2548,0;1.4833,3.447,0;2.1664,3.2643,0;1.9837,2.5812,0;7.3874,1.2435,0;
Duplicates	ChEBI192765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192765.sdf