CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI563586 (108785)

Formula C₁₀H₈O₂

MW 160.17

InChIKey FXFYOPQLGGEACP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.1014

PSA 30.21

MR 47.45

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.03525

PM7_Total_Energy_ev -1926.3285

PM7_Electronic_Energy_ev -9800.24895

PM7_Dipole_Debye 5.60572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 188.26

PM7_COSMO_Volue_cubic_ang 189.2

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -5.3095

PM7_Electronigativity_ev 5.3095

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 3.3660645074626867

OPENEYE_Name 6-methylchromen-2-one

SMILES c1cc2c(cc1C)ccc(=O)o2

Canonical_SMILES Cc1ccc2c(c1)ccc(=O)o2

InChI 1/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3

InChI_3D 1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3

AuxInfo 1/0/N:10,1,7,2,8,3,5,4,6,9,11,12/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s8;s5;d9;s6s9;s1;s2;s3;s7;s8;s10;s10;s10;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;

Duplicates ChEBI563586

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000563500-0000563749/ChEBI563586.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000563500-0000563749/ChEBI563586.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000563500-0000563749/ChEBI563586.sdf

Formula	C₁₀H₈O₂
MW	160.17
InChIKey	FXFYOPQLGGEACP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.1014
PSA	30.21
MR	47.45
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.03525
PM7_Total_Energy_ev	-1926.3285
PM7_Electronic_Energy_ev	-9800.24895
PM7_Dipole_Debye	5.60572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	188.26
PM7_COSMO_Volue_cubic_ang	189.2
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-5.3095
PM7_Electronigativity_ev	5.3095
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	3.3660645074626867
OPENEYE_Name	6-methylchromen-2-one
SMILES	c1cc2c(cc1C)ccc(=O)o2
Canonical_SMILES	Cc1ccc2c(c1)ccc(=O)o2
InChI	1/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
InChI_3D	1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
AuxInfo	1/0/N:10,1,7,2,8,3,5,4,6,9,11,12/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;d7;s8;s5;d9;s6s9;s1;s2;s3;s7;s8;s10;s10;s10;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;4.3446,1.5014,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;
Duplicates	ChEBI563586
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000563500-0000563749/ChEBI563586.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000563500-0000563749/ChEBI563586.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000563500-0000563749/ChEBI563586.sdf