CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6411 (2808)

Formula C₁₁H₁₀O₅

MW 222.2

InChIKey TUFLVKBJDSZLAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.5158

PSA 68.9

MR 57.491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.30219

PM7_Total_Energy_ev -2960.95367

PM7_Electronic_Energy_ev -17002.46794

PM7_Dipole_Debye 9.65575

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 234.05

PM7_COSMO_Volue_cubic_ang 242.02

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.969539780651705

OPENEYE_Name 8-hydroxy-5,7-dimethoxy-chromen-2-one

SMILES c1c(c2c(c(c1OC)O)oc(=O)cc2)OC

Canonical_SMILES COc1cc(OC)c2c(c1O)oc(=O)cc2

InChI 1/C11H10O5/c1-14-7-5-8(15-2)10(13)11-6(7)3-4-9(12)16-11/h3-5,13H,1-2H3

InChI_3D 1S/C11H10O5/c1-14-7-5-8(15-2)10(13)11-6(7)3-4-9(12)16-11/h3-5,13H,1-2H3

AuxInfo 1/0/N:10,11,7,8,1,2,4,5,9,6,3,12,14,15,16,13/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;d7;s8;;;d9;s3s9;s6;s4s10;s5s11;s1;s7;s8;s10;s10;s10;s11;s11;s11;s14;/rC:;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7329,-2.7483,0;-2.3827,1.3736,0;4.3446,1.5014,0;2.6052,1.5109,0;.8676,2.5138,0;.8671,-2.2478,0;-1.5182,1.8762,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;.4345,2.7636,0;

Duplicates ChEBI6411

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6411.sdf

Formula	C₁₁H₁₀O₅
MW	222.2
InChIKey	TUFLVKBJDSZLAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.5158
PSA	68.9
MR	57.491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.30219
PM7_Total_Energy_ev	-2960.95367
PM7_Electronic_Energy_ev	-17002.46794
PM7_Dipole_Debye	9.65575
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	234.05
PM7_COSMO_Volue_cubic_ang	242.02
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.969539780651705
OPENEYE_Name	8-hydroxy-5,7-dimethoxy-chromen-2-one
SMILES	c1c(c2c(c(c1OC)O)oc(=O)cc2)OC
Canonical_SMILES	COc1cc(OC)c2c(c1O)oc(=O)cc2
InChI	1/C11H10O5/c1-14-7-5-8(15-2)10(13)11-6(7)3-4-9(12)16-11/h3-5,13H,1-2H3
InChI_3D	1S/C11H10O5/c1-14-7-5-8(15-2)10(13)11-6(7)3-4-9(12)16-11/h3-5,13H,1-2H3
AuxInfo	1/0/N:10,11,7,8,1,2,4,5,9,6,3,12,14,15,16,13/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;d7;s8;;;d9;s3s9;s6;s4s10;s5s11;s1;s7;s8;s10;s10;s10;s11;s11;s11;s14;/rC:;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7329,-2.7483,0;-2.3827,1.3736,0;4.3446,1.5014,0;2.6052,1.5109,0;.8676,2.5138,0;.8671,-2.2478,0;-1.5182,1.8762,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;.4345,2.7636,0;
Duplicates	ChEBI6411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6411.sdf