CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15709 (5100)

Formula C₁₁H₆O₄

MW 202.17

InChIKey JWVYQQGERKEAHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.2448

PSA 63.58

MR 54.279

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.34956

PM7_Total_Energy_ev -2611.23689

PM7_Electronic_Energy_ev -14059.31269

PM7_Dipole_Debye 6.61792

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 206.47

PM7_COSMO_Volue_cubic_ang 211.59

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 3.452006291730868

OPENEYE_Name 9-hydroxyfuro[3,2-g]chromen-7-one

SMILES c1coc2c1cc3c(c2O)oc(=O)cc3

Canonical_SMILES O=c1ccc2c(o1)c(O)c1c(c2)cco1

InChI 1/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H

InChI_3D 1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H

AuxInfo 1/0/N:9,10,1,3,2,5,4,11,8,6,7,12,15,13,14/rA:21nCCCCCCCCCCCOOOOHHHHHH/rB:;d1;s1d2;s2;s4;d5;d6s7;s5;d9;s10;d11;s3s6;s7s11;s8;s1;s2;s3;s9;s10;s15;/rC:4.4354,-.3289,0;2.6096,-.5114,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6093,2.5028,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;2.176,2.7524,0;

Duplicates ChEBI15709

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15709.sdf

Formula	C₁₁H₆O₄
MW	202.17
InChIKey	JWVYQQGERKEAHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.2448
PSA	63.58
MR	54.279
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.34956
PM7_Total_Energy_ev	-2611.23689
PM7_Electronic_Energy_ev	-14059.31269
PM7_Dipole_Debye	6.61792
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	206.47
PM7_COSMO_Volue_cubic_ang	211.59
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	3.452006291730868
OPENEYE_Name	9-hydroxyfuro[3,2-g]chromen-7-one
SMILES	c1coc2c1cc3c(c2O)oc(=O)cc3
Canonical_SMILES	O=c1ccc2c(o1)c(O)c1c(c2)cco1
InChI	1/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
InChI_3D	1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
AuxInfo	1/0/N:9,10,1,3,2,5,4,11,8,6,7,12,15,13,14/rA:21nCCCCCCCCCCCOOOOHHHHHH/rB:;d1;s1d2;s2;s4;d5;d6s7;s5;d9;s10;d11;s3s6;s7s11;s8;s1;s2;s3;s9;s10;s15;/rC:4.4354,-.3289,0;2.6096,-.5114,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6093,2.5028,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;2.176,2.7524,0;
Duplicates	ChEBI15709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15709.sdf