CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16786 (5897)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey WQCJOKYOIJVEFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.4653

PSA 75.99

MR 76.0395

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.21916

PM7_Total_Energy_ev -3630.12261

PM7_Electronic_Energy_ev -24090.66296

PM7_Dipole_Debye 2.41403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 293.79

PM7_COSMO_Volue_cubic_ang 321.37

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.65938323283859

OPENEYE_Name (3~{R})-7-hydroxy-3-(2-hydroxy-4-methoxy-phenyl)chroman-4-one

SMILES c1cc(cc2c1C(=O)C(CO2)c3ccc(cc3O)OC)O

Canonical_SMILES COc1ccc(c(c1)O)[C@@H]1COc2c(C1=O)ccc(c2)O

InChI 1/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3

InChI_3D 1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:16,3,4,1,2,5,6,14,10,11,8,7,15,12,9,13,19,20,17,21,18/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7;;s8s13s14;;d13;s9s14;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:.868,-.4978,0;4.8044,1.1127,0;;5.7896,1.2842,0;.868,1.5138,0;6.0921,-.4243,0;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;0,1.0057,0;6.4352,.5205,0;5.1034,-.6054,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.0641,-.0683,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.7621,-1.5454,0;7.4196,.6963,0;.8677,-.9978,0;4.4833,1.496,0;-.4327,-.2506,0;5.9603,1.7542,0;.8678,2.0138,0;6.4149,-.8062,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.6818,-.3906,0;8.4464,.2539,0;8.3863,-.4507,0;-1.2998,1.2518,0;4.2697,-1.6326,0;

Duplicates ChEBI16786

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16786.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16786.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16786.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	WQCJOKYOIJVEFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.4653
PSA	75.99
MR	76.0395
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.21916
PM7_Total_Energy_ev	-3630.12261
PM7_Electronic_Energy_ev	-24090.66296
PM7_Dipole_Debye	2.41403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	293.79
PM7_COSMO_Volue_cubic_ang	321.37
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.65938323283859
OPENEYE_Name	(3~{R})-7-hydroxy-3-(2-hydroxy-4-methoxy-phenyl)chroman-4-one
SMILES	c1cc(cc2c1C(=O)C(CO2)c3ccc(cc3O)OC)O
Canonical_SMILES	COc1ccc(c(c1)O)[C@@H]1COc2c(C1=O)ccc(c2)O
InChI	1/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3
InChI_3D	1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:16,3,4,1,2,5,6,14,10,11,8,7,15,12,9,13,19,20,17,21,18/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7;;s8s13s14;;d13;s9s14;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:.868,-.4978,0;4.8044,1.1127,0;;5.7896,1.2842,0;.868,1.5138,0;6.0921,-.4243,0;1.736,-.0012,0;4.4613,.1679,0;1.7374,1.0057,0;0,1.0057,0;6.4352,.5205,0;5.1034,-.6054,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.0641,-.0683,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.7621,-1.5454,0;7.4196,.6963,0;.8677,-.9978,0;4.4833,1.496,0;-.4327,-.2506,0;5.9603,1.7542,0;.8678,2.0138,0;6.4149,-.8062,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;7.6818,-.3906,0;8.4464,.2539,0;8.3863,-.4507,0;-1.2998,1.2518,0;4.2697,-1.6326,0;
Duplicates	ChEBI16786
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16786.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16786.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16786.sdf