CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9355 (4241)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey RGNXWPVNPFAADO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 2.4196

PSA 86.99

MR 71.8885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.90129

PM7_Total_Energy_ev -3452.36097

PM7_Electronic_Energy_ev -21077.98601

PM7_Dipole_Debye 2.24504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 278.99

PM7_COSMO_Volue_cubic_ang 295.24

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 3.3735578390109167

OPENEYE_Name (2~{Z})-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-benzofuran-3-one

SMILES c1cc(cc2c1C(=O)C(=Cc3ccc(c(c3)O)O)O2)O

Canonical_SMILES Oc1ccc2c(c1)O/C(=Cc1ccc(c(c1)O)O)/C2=O

InChI 1/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H

InChI_3D 1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-

AuxInfo 1/0/N:2,3,1,4,5,15,6,8,10,7,11,12,9,14,13,18,19,20,16,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s13;s8w14;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s18;s19;s20;/rC:.868,-.4978,0;5.7858,1.3699,0;;6.2895,2.2338,0;4.2844,2.2396,0;.868,1.5138,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;0,1.0058,0;5.7881,3.105,0;4.783,3.1124,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2919,3.9689,0;4.2842,3.9791,0;.8677,-.9978,0;6.0352,.9366,0;-.4327,-.2506,0;6.7895,2.2324,0;3.7844,2.2389,0;.868,2.0138,0;4.5358,.0694,0;-1.2998,1.252,0;6.7919,3.9667,0;4.5348,4.4118,0;

Duplicates ChEBI9355

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9355.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	RGNXWPVNPFAADO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	2.4196
PSA	86.99
MR	71.8885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.90129
PM7_Total_Energy_ev	-3452.36097
PM7_Electronic_Energy_ev	-21077.98601
PM7_Dipole_Debye	2.24504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	278.99
PM7_COSMO_Volue_cubic_ang	295.24
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	3.3735578390109167
OPENEYE_Name	(2~{Z})-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-benzofuran-3-one
SMILES	c1cc(cc2c1C(=O)C(=Cc3ccc(c(c3)O)O)O2)O
Canonical_SMILES	Oc1ccc2c(c1)O/C(=Cc1ccc(c(c1)O)O)/C2=O
InChI	1/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H
InChI_3D	1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
AuxInfo	1/0/N:2,3,1,4,5,15,6,8,10,7,11,12,9,14,13,18,19,20,16,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s13;s8w14;d13;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s18;s19;s20;/rC:.868,-.4978,0;5.7858,1.3699,0;;6.2895,2.2338,0;4.2844,2.2396,0;.868,1.5138,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;0,1.0058,0;5.7881,3.105,0;4.783,3.1124,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2919,3.9689,0;4.2842,3.9791,0;.8677,-.9978,0;6.0352,.9366,0;-.4327,-.2506,0;6.7895,2.2324,0;3.7844,2.2389,0;.868,2.0138,0;4.5358,.0694,0;-1.2998,1.252,0;6.7919,3.9667,0;4.5348,4.4118,0;
Duplicates	ChEBI9355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9355.sdf