CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184365 (99096)

Formula C₁₁H₈O₅

MW 220.18

InChIKey JTPMKNBTKOMXEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

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 0.87

logP 1.4239

PSA 76.74

MR 56.006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.38042

PM7_Total_Energy_ev -2934.8186

PM7_Electronic_Energy_ev -16197.99834

PM7_Dipole_Debye 5.31887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -1.437

PM7_COSMO_Area_square_ang 230.06

PM7_COSMO_Volue_cubic_ang 239.35

PM7_Electron_Affinity_ev 1.437

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.428

PM7_Electronigativity_ev 5.428

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.6912032072162364

OPENEYE_Name (6-hydroxy-2-oxo-chromen-7-yl) acetate

SMILES c1c2c(cc(c1O)OC(=O)C)oc(=O)cc2

Canonical_SMILES CC(=O)Oc1cc2oc(=O)ccc2cc1O

InChI 1/C11H8O5/c1-6(12)15-10-5-9-7(4-8(10)13)2-3-11(14)16-9/h2-5,13H,1H3

InChI_3D 1S/C11H8O5/c1-6(12)15-10-5-9-7(4-8(10)13)2-3-11(14)16-9/h2-5,13H,1H3

AuxInfo 1/0/N:11,7,8,1,2,10,3,5,4,6,9,13,15,12,16,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;s10;d9;d10;s4s9;s5;s6s10;s1;s2;s7;s8;s11;s11;s11;s15;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8705,2.5031,0;-1.738,3.0005,0;4.3446,1.5014,0;-.006,3.0057,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.4893,3.4343,0;-1.9867,2.5667,0;-2.1718,3.2492,0;-.8646,-1.0013,0;

Duplicates ChEBI184365

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184365.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184365.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184365.sdf

Formula	C₁₁H₈O₅
MW	220.18
InChIKey	JTPMKNBTKOMXEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
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	0.87
logP	1.4239
PSA	76.74
MR	56.006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.38042
PM7_Total_Energy_ev	-2934.8186
PM7_Electronic_Energy_ev	-16197.99834
PM7_Dipole_Debye	5.31887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-1.437
PM7_COSMO_Area_square_ang	230.06
PM7_COSMO_Volue_cubic_ang	239.35
PM7_Electron_Affinity_ev	1.437
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.428
PM7_Electronigativity_ev	5.428
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.6912032072162364
OPENEYE_Name	(6-hydroxy-2-oxo-chromen-7-yl) acetate
SMILES	c1c2c(cc(c1O)OC(=O)C)oc(=O)cc2
Canonical_SMILES	CC(=O)Oc1cc2oc(=O)ccc2cc1O
InChI	1/C11H8O5/c1-6(12)15-10-5-9-7(4-8(10)13)2-3-11(14)16-9/h2-5,13H,1H3
InChI_3D	1S/C11H8O5/c1-6(12)15-10-5-9-7(4-8(10)13)2-3-11(14)16-9/h2-5,13H,1H3
AuxInfo	1/0/N:11,7,8,1,2,10,3,5,4,6,9,13,15,12,16,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;s10;d9;d10;s4s9;s5;s6s10;s1;s2;s7;s8;s11;s11;s11;s15;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8705,2.5031,0;-1.738,3.0005,0;4.3446,1.5014,0;-.006,3.0057,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.4893,3.4343,0;-1.9867,2.5667,0;-2.1718,3.2492,0;-.8646,-1.0013,0;
Duplicates	ChEBI184365
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184365.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184365.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184365.sdf