CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28928 (8494)

Formula C₁₁H₆O₃

MW 186.17

InChIKey XDROKJSWHURZGO-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 -40.95636

PM7_Total_Energy_ev -2316.2537

PM7_Electronic_Energy_ev -12228.3818

PM7_Dipole_Debye 4.40809

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 197.72

PM7_COSMO_Volue_cubic_ang 202.2

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 3.263445652173913

OPENEYE_Name furo[2,3-h]chromen-2-one

SMILES c1cc2c(cco2)c3c1ccc(=O)o3

Canonical_SMILES O=c1ccc2c(o1)c1ccoc1cc2

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

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

AuxInfo 1/0/N:1,9,2,10,3,4,6,5,7,11,8,12,13,14/rA:20nCCCCCCCCCCCOOOHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;s6;d9;s10;d11;s4s7;s8s11;s1;s2;s3;s4;s9;s10;/rC:2.6038,-.4989,0;3.4748,.0022,0;2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-.8675,1.5031,0;4.224,1.6775,0;.8679,1.5134,0;2.6037,-.9989,0;3.9079,-.2477,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;-.4327,-.2506,0;

Duplicates ChEBI28928

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28928.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28928.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28928.sdf

Formula	C₁₁H₆O₃
MW	186.17
InChIKey	XDROKJSWHURZGO-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	-40.95636
PM7_Total_Energy_ev	-2316.2537
PM7_Electronic_Energy_ev	-12228.3818
PM7_Dipole_Debye	4.40809
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	197.72
PM7_COSMO_Volue_cubic_ang	202.2
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	3.263445652173913
OPENEYE_Name	furo[2,3-h]chromen-2-one
SMILES	c1cc2c(cco2)c3c1ccc(=O)o3
Canonical_SMILES	O=c1ccc2c(o1)c1ccoc1cc2
InChI	1/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
InChI_3D	1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
AuxInfo	1/0/N:1,9,2,10,3,4,6,5,7,11,8,12,13,14/rA:20nCCCCCCCCCCCOOOHHHHHH/rB:d1;;d3;s3;s1;s2d5;s5d6;s6;d9;s10;d11;s4s7;s8s11;s1;s2;s3;s4;s9;s10;/rC:2.6038,-.4989,0;3.4748,.0022,0;2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-.8675,1.5031,0;4.224,1.6775,0;.8679,1.5134,0;2.6037,-.9989,0;3.9079,-.2477,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;-.4327,-.2506,0;
Duplicates	ChEBI28928
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28928.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28928.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28928.sdf