CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192828 (106346)

Formula C₁₆H₁₁O₄

MW 267.26

InChIKey DEEUASFOBQPPHH-YIGAMADSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.1742

PSA 59.67

MR 76.435

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.37408

PM7_Total_Energy_ev -3295.35315

PM7_Electronic_Energy_ev -21265.55437

PM7_Dipole_Debye 13.32144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.06

PM7_LUMO_Energy_ev 1.797

PM7_COSMO_Area_square_ang 279.29

PM7_COSMO_Volue_cubic_ang 302.61

PM7_Electron_Affinity_ev -1.797

PM7_Ionization_Energy_ev 4.06

PM7_Energy_Gap_ev 5.857

PM7_Global_Hardness_ev 2.9285

PM7_Global_Softness_ev 0.3414717432132491

PM7_Chemical_Potential_ev -1.1315

PM7_Electronigativity_ev 1.1315

PM7_Back_Donation_Energy_ev -0.732125

PM7_Electrophilicity_ev 0.21859181321495647

OPENEYE_Name 8-methoxy-4-oxo-2-phenyl-chromen-7-olate

SMILES c1ccc(cc1)c2cc(=O)c3ccc(c(c3o2)OC)[O-]

Canonical_SMILES COc1c(O)ccc2c1oc(cc2=O)c1ccccc1

InChI 1/C16H12O4/c1-19-16-12(17)8-7-11-13(18)9-14(20-15(11)16)10-5-3-2-4-6-10/h2-9,17H,1H3/p-1/fC16H11O4/h17h/q-1

InChI_3D 1S/C16H12O4/c1-19-16-12(17)8-7-11-13(18)9-14(20-15(11)16)10-5-3-2-4-6-10/h2-9,17H,1H3

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,13,8,9,10,15,14,11,12,17,18,20,19/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;;s8d13;s9s13;;s10;d15;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.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;.8676,2.5138,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;3.9084,-.2548,0;1.4833,3.447,0;2.1664,3.2643,0;1.9837,2.5812,0;

Duplicates ChEBI192828

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192828.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192828.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192828.sdf

Formula	C₁₆H₁₁O₄
MW	267.26
InChIKey	DEEUASFOBQPPHH-YIGAMADSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.1742
PSA	59.67
MR	76.435
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.37408
PM7_Total_Energy_ev	-3295.35315
PM7_Electronic_Energy_ev	-21265.55437
PM7_Dipole_Debye	13.32144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.06
PM7_LUMO_Energy_ev	1.797
PM7_COSMO_Area_square_ang	279.29
PM7_COSMO_Volue_cubic_ang	302.61
PM7_Electron_Affinity_ev	-1.797
PM7_Ionization_Energy_ev	4.06
PM7_Energy_Gap_ev	5.857
PM7_Global_Hardness_ev	2.9285
PM7_Global_Softness_ev	0.3414717432132491
PM7_Chemical_Potential_ev	-1.1315
PM7_Electronigativity_ev	1.1315
PM7_Back_Donation_Energy_ev	-0.732125
PM7_Electrophilicity_ev	0.21859181321495647
OPENEYE_Name	8-methoxy-4-oxo-2-phenyl-chromen-7-olate
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(c(c3o2)OC)[O-]
Canonical_SMILES	COc1c(O)ccc2c1oc(cc2=O)c1ccccc1
InChI	1/C16H12O4/c1-19-16-12(17)8-7-11-13(18)9-14(20-15(11)16)10-5-3-2-4-6-10/h2-9,17H,1H3/p-1/fC16H11O4/h17h/q-1
InChI_3D	1S/C16H12O4/c1-19-16-12(17)8-7-11-13(18)9-14(20-15(11)16)10-5-3-2-4-6-10/h2-9,17H,1H3
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,13,8,9,10,15,14,11,12,17,18,20,19/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;;s8d13;s9s13;;s10;d15;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.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;.8676,2.5138,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;3.9084,-.2548,0;1.4833,3.447,0;2.1664,3.2643,0;1.9837,2.5812,0;
Duplicates	ChEBI192828
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192828.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192828.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192828.sdf