CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI12256 (4840)

Formula C₁₅H₁₀O₃

MW 238.24

InChIKey WMKOZARWBMFKAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.1656

PSA 50.44

MR 69.943

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.56522

PM7_Total_Energy_ev -2862.30299

PM7_Electronic_Energy_ev -17445.07665

PM7_Dipole_Debye 1.97503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 253.61

PM7_COSMO_Volue_cubic_ang 270.38

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.995227102365894

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

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

Canonical_SMILES Oc1ccc2c(c1)occ(c2=O)c1ccccc1

InChI 1/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H

InChI_3D 1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,13,9,12,10,14,11,15,18,16,17/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9d13;s10s14;d15;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;/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;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;-1.2998,1.2518,0;

Duplicates ChEBI12256

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12256.sdf

Formula	C₁₅H₁₀O₃
MW	238.24
InChIKey	WMKOZARWBMFKAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.1656
PSA	50.44
MR	69.943
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.56522
PM7_Total_Energy_ev	-2862.30299
PM7_Electronic_Energy_ev	-17445.07665
PM7_Dipole_Debye	1.97503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	253.61
PM7_COSMO_Volue_cubic_ang	270.38
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.995227102365894
OPENEYE_Name	7-hydroxy-3-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2coc3cc(ccc3c2=O)O
Canonical_SMILES	Oc1ccc2c(c1)occ(c2=O)c1ccccc1
InChI	1/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H
InChI_3D	1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,13,9,12,10,14,11,15,18,16,17/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9d13;s10s14;d15;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;/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;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;-1.2998,1.2518,0;
Duplicates	ChEBI12256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/ChEBI12256.sdf