CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181154 (96823)

Formula C₁₆H₁₂O₃

MW 252.27

InChIKey XRQSPUXANRGDAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

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 3

logP 3.4686

PSA 39.44

MR 74.412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.27323

PM7_Total_Energy_ev -3011.57718

PM7_Electronic_Energy_ev -19461.57408

PM7_Dipole_Debye 4.1968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 271.79

PM7_COSMO_Volue_cubic_ang 294.19

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 3.096265963045258

OPENEYE_Name 5-methoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cccc3OC

Canonical_SMILES COc1cccc2c1c(=O)cc(o2)c1ccccc1

InChI 1/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3

InChI_3D 1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,8,7,13,9,15,12,11,14,10,17,19,18/E:(3,4)(6,7)/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;s9d13;s10s13;;d15;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.0008,-2.7473,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8671,-2.2478,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-.249,-2.3142,0;-.4323,-2.9971,0;.2506,-3.1805,0;

Duplicates ChEBI181154

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181154.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181154.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181154.sdf

Formula	C₁₆H₁₂O₃
MW	252.27
InChIKey	XRQSPUXANRGDAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
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	3
logP	3.4686
PSA	39.44
MR	74.412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.27323
PM7_Total_Energy_ev	-3011.57718
PM7_Electronic_Energy_ev	-19461.57408
PM7_Dipole_Debye	4.1968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	271.79
PM7_COSMO_Volue_cubic_ang	294.19
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	3.096265963045258
OPENEYE_Name	5-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cccc3OC
Canonical_SMILES	COc1cccc2c1c(=O)cc(o2)c1ccccc1
InChI	1/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3
InChI_3D	1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,8,7,13,9,15,12,11,14,10,17,19,18/E:(3,4)(6,7)/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;s9d13;s10s13;;d15;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.0008,-2.7473,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8671,-2.2478,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-.249,-2.3142,0;-.4323,-2.9971,0;.2506,-3.1805,0;
Duplicates	ChEBI181154
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181154.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181154.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181154.sdf