CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27616 (7721)

Formula C₁₁H₆O₃

MW 186.17

InChIKey ZCCUUQDIBDJBTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.5392

PSA 43.35

MR 52.256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.25281

PM7_Total_Energy_ev -2316.27405

PM7_Electronic_Energy_ev -12119.80983

PM7_Dipole_Debye 5.58539

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 198.71

PM7_COSMO_Volue_cubic_ang 201.6

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -5.324

PM7_Electronigativity_ev 5.324

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 3.521990059642147

OPENEYE_Name furo[3,2-g]chromen-7-one

SMILES c1coc2c1cc3c(c2)oc(=O)cc3

Canonical_SMILES O=c1ccc2c(o1)cc1c(c2)cco1

InChI 1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H

InChI_3D 1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H

AuxInfo 1/0/N:9,10,1,4,2,3,6,5,7,8,11,12,13,14/rA:20nCCCCCCCCCCCOOOHHHHHH/rB:;;d1;s1d2;s2;d3s5;s3d6;s6;d9;s10;d11;s4s7;s8s11;s1;s2;s3;s4;s9;s10;/rC:4.4354,-.3289,0;2.6096,-.5114,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;.8635,-.5044,0;;.005,1.0056,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;4.5875,-.8052,0;2.609,-1.0114,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;

Duplicates ChEBI27616

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27616.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27616.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27616.sdf

Formula	C₁₁H₆O₃
MW	186.17
InChIKey	ZCCUUQDIBDJBTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.5392
PSA	43.35
MR	52.256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.25281
PM7_Total_Energy_ev	-2316.27405
PM7_Electronic_Energy_ev	-12119.80983
PM7_Dipole_Debye	5.58539
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	198.71
PM7_COSMO_Volue_cubic_ang	201.6
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-5.324
PM7_Electronigativity_ev	5.324
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	3.521990059642147
OPENEYE_Name	furo[3,2-g]chromen-7-one
SMILES	c1coc2c1cc3c(c2)oc(=O)cc3
Canonical_SMILES	O=c1ccc2c(o1)cc1c(c2)cco1
InChI	1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
InChI_3D	1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
AuxInfo	1/0/N:9,10,1,4,2,3,6,5,7,8,11,12,13,14/rA:20nCCCCCCCCCCCOOOHHHHHH/rB:;;d1;s1d2;s2;d3s5;s3d6;s6;d9;s10;d11;s4s7;s8s11;s1;s2;s3;s4;s9;s10;/rC:4.4354,-.3289,0;2.6096,-.5114,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;.8635,-.5044,0;;.005,1.0056,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;4.5875,-.8052,0;2.609,-1.0114,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;
Duplicates	ChEBI27616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27616.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27616.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27616.sdf