CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17377 (6341)

Formula C₁₁H₆O₄

MW 202.17

InChIKey GIJHDGJRTUSBJR-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 -86.30747

PM7_Total_Energy_ev -2611.7191

PM7_Electronic_Energy_ev -14003.35176

PM7_Dipole_Debye 6.64321

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 205.76

PM7_COSMO_Volue_cubic_ang 212.35

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 3.355073402417962

OPENEYE_Name 4-hydroxyfuro[3,2-g]chromen-7-one

SMILES c1coc2c1c(c3c(c2)oc(=O)cc3)O

Canonical_SMILES O=c1ccc2c(o1)cc1c(c2O)cco1

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

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

AuxInfo 1/0/N:9,10,1,3,2,5,4,6,7,11,8,12,15,13,14/rA:21nCCCCCCCCCCCOOOOHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;d9;s10;d11;s3s6;s7s11;s8;s1;s2;s3;s9;s10;s15;/rC:4.4354,-.3289,0;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;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.0412,-1.7619,0;

Duplicates ChEBI17377

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17377.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17377.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17377.sdf

Formula	C₁₁H₆O₄
MW	202.17
InChIKey	GIJHDGJRTUSBJR-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	-86.30747
PM7_Total_Energy_ev	-2611.7191
PM7_Electronic_Energy_ev	-14003.35176
PM7_Dipole_Debye	6.64321
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	205.76
PM7_COSMO_Volue_cubic_ang	212.35
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	3.355073402417962
OPENEYE_Name	4-hydroxyfuro[3,2-g]chromen-7-one
SMILES	c1coc2c1c(c3c(c2)oc(=O)cc3)O
Canonical_SMILES	O=c1ccc2c(o1)cc1c(c2O)cco1
InChI	1/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
InChI_3D	1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
AuxInfo	1/0/N:9,10,1,3,2,5,4,6,7,11,8,12,15,13,14/rA:21nCCCCCCCCCCCOOOOHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;d9;s10;d11;s3s6;s7s11;s8;s1;s2;s3;s9;s10;s15;/rC:4.4354,-.3289,0;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;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;3.0412,-1.7619,0;
Duplicates	ChEBI17377
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17377.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17377.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17377.sdf