CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192700 (106260)

Formula C₁₆H₁₁O₅

MW 283.26

InChIKey JPMYFOBNRRGFNO-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 -169.63521

PM7_Total_Energy_ev -3590.87341

PM7_Electronic_Energy_ev -22812.65502

PM7_Dipole_Debye 17.61042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.277

PM7_LUMO_Energy_ev 1.804

PM7_COSMO_Area_square_ang 292.92

PM7_COSMO_Volue_cubic_ang 315.35

PM7_Electron_Affinity_ev -1.804

PM7_Ionization_Energy_ev 4.277

PM7_Energy_Gap_ev 6.081

PM7_Global_Hardness_ev 3.0405

PM7_Global_Softness_ev 0.328893274132544

PM7_Chemical_Potential_ev -1.2365

PM7_Electronigativity_ev 1.2365

PM7_Back_Donation_Energy_ev -0.760125

PM7_Electrophilicity_ev 0.25142776681466866

OPENEYE_Name 2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-5-olate

SMILES c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)OC)[O-])O

Canonical_SMILES COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O

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

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

AuxInfo 1/1/N:16,1,2,3,4,5,6,13,7,11,12,9,15,14,10,8,20,17,18,21,19/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s6d8;s3d4;s5d6;;s7d13;s8s13;;s9;d15;s10s14;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8705,2.5031,0;.8675,-1.4978,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;6.9563,3.5005,0;

Duplicates ChEBI192700

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192700.sdf

Formula	C₁₆H₁₁O₅
MW	283.26
InChIKey	JPMYFOBNRRGFNO-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	-169.63521
PM7_Total_Energy_ev	-3590.87341
PM7_Electronic_Energy_ev	-22812.65502
PM7_Dipole_Debye	17.61042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.277
PM7_LUMO_Energy_ev	1.804
PM7_COSMO_Area_square_ang	292.92
PM7_COSMO_Volue_cubic_ang	315.35
PM7_Electron_Affinity_ev	-1.804
PM7_Ionization_Energy_ev	4.277
PM7_Energy_Gap_ev	6.081
PM7_Global_Hardness_ev	3.0405
PM7_Global_Softness_ev	0.328893274132544
PM7_Chemical_Potential_ev	-1.2365
PM7_Electronigativity_ev	1.2365
PM7_Back_Donation_Energy_ev	-0.760125
PM7_Electrophilicity_ev	0.25142776681466866
OPENEYE_Name	2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-5-olate
SMILES	c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)OC)[O-])O
Canonical_SMILES	COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O
InChI	1/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1/fC16H11O5/h18h/q-1
InChI_3D	1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
AuxInfo	1/1/N:16,1,2,3,4,5,6,13,7,11,12,9,15,14,10,8,20,17,18,21,19/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s6d8;s3d4;s5d6;;s7d13;s8s13;;s9;d15;s10s14;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8705,2.5031,0;.8675,-1.4978,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;6.9563,3.5005,0;
Duplicates	ChEBI192700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192700.sdf