CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2729 (792)

Formula C₁₁H₉NO₃

MW 203.2

InChIKey WOOQLVPKDONBEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.7104

PSA 52.33

MR 54.701

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.47532

PM7_Total_Energy_ev -2543.2582

PM7_Electronic_Energy_ev -13991.49284

PM7_Dipole_Debye 2.71967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 227.03

PM7_COSMO_Volue_cubic_ang 231.9

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -5.507

PM7_Electronigativity_ev 5.507

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 3.6345936001917547

OPENEYE_Name 4-methoxy-6-(3-pyridyl)pyran-2-one

SMILES c1cc(cnc1)c2cc(cc(=O)o2)OC

Canonical_SMILES COc1cc(=O)oc(c1)c1cccnc1

InChI 1/C11H9NO3/c1-14-9-5-10(15-11(13)6-9)8-3-2-4-12-7-8/h2-7H,1H3

InChI_3D 1S/C11H9NO3/c1-14-9-5-10(15-11(13)6-9)8-3-2-4-12-7-8/h2-7H,1H3

AuxInfo 1/0/N:11,1,2,3,6,7,4,5,9,8,10,12,13,15,14/rA:24nCCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;;s2d4;;;s5d6;s6d7;s7;;d3s4;d10;s8s10;s9s11;s1;s2;s3;s4;s6;s7;s11;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7284,-1.0089,0;3.4634,-1.0166,0;1.7328,-.0038,0;2.5937,-1.5103,0;3.4678,-.0114,0;3.4531,-3.0141,0;0,2.0104,0;4.3375,.4822,0;2.6025,.5001,0;2.5893,-2.5102,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2946,-1.2577,0;3.8949,-1.2691,0;3.705,-2.5821,0;3.2012,-3.446,0;3.885,-3.266,0;

Duplicates ChEBI2729

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2729.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2729.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2729.sdf

Formula	C₁₁H₉NO₃
MW	203.2
InChIKey	WOOQLVPKDONBEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.7104
PSA	52.33
MR	54.701
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.47532
PM7_Total_Energy_ev	-2543.2582
PM7_Electronic_Energy_ev	-13991.49284
PM7_Dipole_Debye	2.71967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	227.03
PM7_COSMO_Volue_cubic_ang	231.9
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-5.507
PM7_Electronigativity_ev	5.507
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	3.6345936001917547
OPENEYE_Name	4-methoxy-6-(3-pyridyl)pyran-2-one
SMILES	c1cc(cnc1)c2cc(cc(=O)o2)OC
Canonical_SMILES	COc1cc(=O)oc(c1)c1cccnc1
InChI	1/C11H9NO3/c1-14-9-5-10(15-11(13)6-9)8-3-2-4-12-7-8/h2-7H,1H3
InChI_3D	1S/C11H9NO3/c1-14-9-5-10(15-11(13)6-9)8-3-2-4-12-7-8/h2-7H,1H3
AuxInfo	1/0/N:11,1,2,3,6,7,4,5,9,8,10,12,13,15,14/rA:24nCCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;;s2d4;;;s5d6;s6d7;s7;;d3s4;d10;s8s10;s9s11;s1;s2;s3;s4;s6;s7;s11;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7284,-1.0089,0;3.4634,-1.0166,0;1.7328,-.0038,0;2.5937,-1.5103,0;3.4678,-.0114,0;3.4531,-3.0141,0;0,2.0104,0;4.3375,.4822,0;2.6025,.5001,0;2.5893,-2.5102,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2946,-1.2577,0;3.8949,-1.2691,0;3.705,-2.5821,0;3.2012,-3.446,0;3.885,-3.266,0;
Duplicates	ChEBI2729
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2729.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2729.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2729.sdf