CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188121 (2530067)

Formula C₁₆H₁₂O₃

MW 252.27

InChIKey IVHDCWICIDMPKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -43.21405

PM7_Total_Energy_ev -3011.69432

PM7_Electronic_Energy_ev -19608.7069

PM7_Dipole_Debye 3.05623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 271.22

PM7_COSMO_Volue_cubic_ang 294.69

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.7641420758386

OPENEYE_Name 3-(2-methoxyphenyl)chromen-4-one

SMILES c1ccc2c(c1)c(=O)c(co2)c3ccccc3OC

Canonical_SMILES COc1ccccc1c1coc2c(c1=O)cccc2

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

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

AuxInfo 1/0/N:16,2,1,4,3,6,5,8,7,13,10,9,14,12,11,15,17,19,18/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s10d13;s9s14;;d15;s11s13;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:;6.0759,-.5054,0;0,1.0057,0;6.0791,-1.5054,0;.868,-.4978,0;5.2112,-.0031,0;.868,1.5138,0;5.2087,-2.0082,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;4.3351,-1.511,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4695,-3.0113,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.4692,-2.0113,0;-.4327,-.2506,0;6.5089,-.2552,0;-.4338,1.2544,0;6.5125,-1.7546,0;.8677,-.9978,0;5.2118,.4969,0;.8678,2.0138,0;5.2103,-2.5082,0;3.911,1.2524,0;3.9695,-3.0111,0;2.9695,-3.0114,0;3.4697,-3.5113,0;

Duplicates CHEMBL5188121

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188121.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188121.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188121.sdf

Formula	C₁₆H₁₂O₃
MW	252.27
InChIKey	IVHDCWICIDMPKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-43.21405
PM7_Total_Energy_ev	-3011.69432
PM7_Electronic_Energy_ev	-19608.7069
PM7_Dipole_Debye	3.05623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	271.22
PM7_COSMO_Volue_cubic_ang	294.69
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.7641420758386
OPENEYE_Name	3-(2-methoxyphenyl)chromen-4-one
SMILES	c1ccc2c(c1)c(=O)c(co2)c3ccccc3OC
Canonical_SMILES	COc1ccccc1c1coc2c(c1=O)cccc2
InChI	1/C16H12O3/c1-18-14-8-4-2-6-11(14)13-10-19-15-9-5-3-7-12(15)16(13)17/h2-10H,1H3
InChI_3D	1S/C16H12O3/c1-18-14-8-4-2-6-11(14)13-10-19-15-9-5-3-7-12(15)16(13)17/h2-10H,1H3
AuxInfo	1/0/N:16,2,1,4,3,6,5,8,7,13,10,9,14,12,11,15,17,19,18/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s10d13;s9s14;;d15;s11s13;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:;6.0759,-.5054,0;0,1.0057,0;6.0791,-1.5054,0;.868,-.4978,0;5.2112,-.0031,0;.868,1.5138,0;5.2087,-2.0082,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;4.3351,-1.511,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4695,-3.0113,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.4692,-2.0113,0;-.4327,-.2506,0;6.5089,-.2552,0;-.4338,1.2544,0;6.5125,-1.7546,0;.8677,-.9978,0;5.2118,.4969,0;.8678,2.0138,0;5.2103,-2.5082,0;3.911,1.2524,0;3.9695,-3.0111,0;2.9695,-3.0114,0;3.4697,-3.5113,0;
Duplicates	CHEMBL5188121
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188121.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188121.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188121.sdf