CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12257 (4841)

Formula C₁₆H₁₂O₃

MW 252.27

InChIKey IECSQLKWZBEUGA-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 -45.71622

PM7_Total_Energy_ev -3011.82641

PM7_Electronic_Energy_ev -19138.53742

PM7_Dipole_Debye 4.63295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 273.33

PM7_COSMO_Volue_cubic_ang 292.73

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.870360112097151

OPENEYE_Name 7-methoxy-3-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2coc3cc(ccc3c2=O)OC

Canonical_SMILES COc1ccc2c(c1)occ(c2=O)c1ccccc1

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

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

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,8,13,9,12,10,14,11,15,17,19,18/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9d13;s10s14;;d15;s11s13;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:6.0791,-1.5158,0;5.2132,-2.016,0;6.0847,-.5157,0;4.344,-1.5111,0;5.2155,-.0108,0;.868,-.4978,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8705,2.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.5115,-1.7669,0;5.2126,-2.516,0;6.5188,-.2675,0;3.9111,-1.7612,0;5.2184,.4892,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;

Duplicates ChEBI12257

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12257.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12257.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12257.sdf

Formula	C₁₆H₁₂O₃
MW	252.27
InChIKey	IECSQLKWZBEUGA-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	-45.71622
PM7_Total_Energy_ev	-3011.82641
PM7_Electronic_Energy_ev	-19138.53742
PM7_Dipole_Debye	4.63295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	273.33
PM7_COSMO_Volue_cubic_ang	292.73
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.870360112097151
OPENEYE_Name	7-methoxy-3-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2coc3cc(ccc3c2=O)OC
Canonical_SMILES	COc1ccc2c(c1)occ(c2=O)c1ccccc1
InChI	1/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3
InChI_3D	1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,8,13,9,12,10,14,11,15,17,19,18/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9d13;s10s14;;d15;s11s13;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:6.0791,-1.5158,0;5.2132,-2.016,0;6.0847,-.5157,0;4.344,-1.5111,0;5.2155,-.0108,0;.868,-.4978,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-.8705,2.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.5115,-1.7669,0;5.2126,-2.516,0;6.5188,-.2675,0;3.9111,-1.7612,0;5.2184,.4892,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;
Duplicates	ChEBI12257
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12257.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12257.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12257.sdf