CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1734 (388)

Formula C₁₆H₁₂O₃

MW 252.27

InChIKey RIKPNWPEMPODJD-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 3.06

logP 3.4686

PSA 39.44

MR 74.412

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.15356

PM7_Total_Energy_ev -3011.76077

PM7_Electronic_Energy_ev -19054.1199

PM7_Dipole_Debye 2.17903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 273.23

PM7_COSMO_Volue_cubic_ang 291.75

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 2.8572383051907444

OPENEYE_Name 3-(4-methoxyphenyl)chromen-4-one

SMILES c1ccc2c(c1)c(=O)c(co2)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1coc2c(c1=O)cccc2

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

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

AuxInfo 1/0/N:16,1,2,3,6,4,5,7,8,13,9,12,10,14,11,15,17,19,18/E:(6,7)(8,9)/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;s9d13;s10s14;;d15;s11s13;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:;0,1.0057,0;.868,-.4978,0;4.3352,-1.5059,0;5.2067,-.0057,0;.868,1.5138,0;5.2044,-2.0109,0;6.0759,-.5106,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;6.9412,-3.0181,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;3.9012,-1.7541,0;5.2073,.4943,0;.8678,2.0138,0;5.2016,-2.5109,0;6.5088,-.2605,0;3.911,1.2524,0;6.4412,-3.0167,0;7.4412,-3.0194,0;6.9398,-3.5181,0;

Duplicates ChEBI1734

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1734.sdf

Formula	C₁₆H₁₂O₃
MW	252.27
InChIKey	RIKPNWPEMPODJD-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	3.06
logP	3.4686
PSA	39.44
MR	74.412
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.15356
PM7_Total_Energy_ev	-3011.76077
PM7_Electronic_Energy_ev	-19054.1199
PM7_Dipole_Debye	2.17903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	273.23
PM7_COSMO_Volue_cubic_ang	291.75
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	2.8572383051907444
OPENEYE_Name	3-(4-methoxyphenyl)chromen-4-one
SMILES	c1ccc2c(c1)c(=O)c(co2)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1coc2c(c1=O)cccc2
InChI	1/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3
InChI_3D	1S/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3
AuxInfo	1/0/N:16,1,2,3,6,4,5,7,8,13,9,12,10,14,11,15,17,19,18/E:(6,7)(8,9)/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;s9d13;s10s14;;d15;s11s13;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:;0,1.0057,0;.868,-.4978,0;4.3352,-1.5059,0;5.2067,-.0057,0;.868,1.5138,0;5.2044,-2.0109,0;6.0759,-.5106,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;6.9412,-3.0181,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;3.9012,-1.7541,0;5.2073,.4943,0;.8678,2.0138,0;5.2016,-2.5109,0;6.5088,-.2605,0;3.911,1.2524,0;6.4412,-3.0167,0;7.4412,-3.0194,0;6.9398,-3.5181,0;
Duplicates	ChEBI1734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1734.sdf