CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191002 (104869)

Formula C₁₆H₁₂O₃

MW 252.27

InChIKey YEHDMSUNJUONMW-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 -42.3677

PM7_Total_Energy_ev -3011.64493

PM7_Electronic_Energy_ev -19707.58962

PM7_Dipole_Debye 3.64779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 269.99

PM7_COSMO_Volue_cubic_ang 297.33

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 3.0155939683278996

OPENEYE_Name 2-(2-methoxyphenyl)chromen-4-one

SMILES c1ccc2c(c1)c(=O)cc(o2)c3ccccc3OC

Canonical_SMILES COc1ccccc1c1cc(=O)c2c(o1)cccc2

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

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

AuxInfo 1/0/N:16,1,2,4,3,5,6,8,7,13,9,10,15,12,11,14,17,19,18/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s10d13;s9s13;;d15;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:;5.2112,3.0046,0;0,1.0057,0;6.079,2.5076,0;.868,-.4978,0;4.344,2.5066,0;.868,1.5138,0;6.0796,1.5024,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2124,.9942,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.0794,-.5053,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.213,-.0058,0;-.4327,-.2506,0;5.2109,3.5046,0;-.4338,1.2544,0;6.5115,2.7585,0;.8677,-.9978,0;3.9112,2.7569,0;.8678,2.0138,0;6.5135,1.254,0;3.9084,-.2548,0;6.3291,-.0721,0;5.8296,-.9384,0;6.5125,-.755,0;

Duplicates ChEBI191002

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191002.sdf

Formula	C₁₆H₁₂O₃
MW	252.27
InChIKey	YEHDMSUNJUONMW-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	-42.3677
PM7_Total_Energy_ev	-3011.64493
PM7_Electronic_Energy_ev	-19707.58962
PM7_Dipole_Debye	3.64779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	269.99
PM7_COSMO_Volue_cubic_ang	297.33
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	3.0155939683278996
OPENEYE_Name	2-(2-methoxyphenyl)chromen-4-one
SMILES	c1ccc2c(c1)c(=O)cc(o2)c3ccccc3OC
Canonical_SMILES	COc1ccccc1c1cc(=O)c2c(o1)cccc2
InChI	1/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3
InChI_3D	1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3
AuxInfo	1/0/N:16,1,2,4,3,5,6,8,7,13,9,10,15,12,11,14,17,19,18/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s10d13;s9s13;;d15;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:;5.2112,3.0046,0;0,1.0057,0;6.079,2.5076,0;.868,-.4978,0;4.344,2.5066,0;.868,1.5138,0;6.0796,1.5024,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2124,.9942,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.0794,-.5053,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.213,-.0058,0;-.4327,-.2506,0;5.2109,3.5046,0;-.4338,1.2544,0;6.5115,2.7585,0;.8677,-.9978,0;3.9112,2.7569,0;.8678,2.0138,0;6.5135,1.254,0;3.9084,-.2548,0;6.3291,-.0721,0;5.8296,-.9384,0;6.5125,-.755,0;
Duplicates	ChEBI191002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191002.sdf