CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2268 (518)

Formula C₁₅H₁₀O₃

MW 238.24

InChIKey MQGPSCMMNJKMHQ-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 2.26

logP 3.1656

PSA 50.44

MR 69.943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.68259

PM7_Total_Energy_ev -2862.35274

PM7_Electronic_Energy_ev -17413.43549

PM7_Dipole_Debye 2.80813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 256.89

PM7_COSMO_Volue_cubic_ang 272

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 8.676

PM7_Global_Hardness_ev 4.338

PM7_Global_Softness_ev 0.23052097740894423

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -1.0845

PM7_Electrophilicity_ev 3.2120609727985245

OPENEYE_Name 7-hydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc(cc3o2)O

Canonical_SMILES Oc1ccc2c(c1)oc(cc2=O)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,13,9,12,10,15,14,11,18,16,17/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9d13;s10s13;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-1.2998,1.2518,0;

Duplicates ChEBI2268

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2268.sdf

Formula	C₁₅H₁₀O₃
MW	238.24
InChIKey	MQGPSCMMNJKMHQ-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	2.26
logP	3.1656
PSA	50.44
MR	69.943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.68259
PM7_Total_Energy_ev	-2862.35274
PM7_Electronic_Energy_ev	-17413.43549
PM7_Dipole_Debye	2.80813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	256.89
PM7_COSMO_Volue_cubic_ang	272
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	8.676
PM7_Global_Hardness_ev	4.338
PM7_Global_Softness_ev	0.23052097740894423
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-1.0845
PM7_Electrophilicity_ev	3.2120609727985245
OPENEYE_Name	7-hydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(cc3o2)O
Canonical_SMILES	Oc1ccc2c(c1)oc(cc2=O)c1ccccc1
InChI	1/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
InChI_3D	1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,13,9,12,10,15,14,11,18,16,17/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9d13;s10s13;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-1.2998,1.2518,0;
Duplicates	ChEBI2268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2268.sdf