CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5018_s0 (2117)

Formula C₁₆H₁₄O₆

MW 302.28

InChIKey CBEPNYOFLRIAGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 2.1709

PSA 96.22

MR 78.0625

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.47276

PM7_Total_Energy_ev -3925.76332

PM7_Electronic_Energy_ev -26515.93472

PM7_Dipole_Debye 3.53166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 299.77

PM7_COSMO_Volue_cubic_ang 329.6

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.7783512394300938

OPENEYE_Name (3~{R})-5,7-dihydroxy-3-(2-hydroxy-4-methoxy-phenyl)chroman-4-one

SMILES c1cc(cc(c1C2C(=O)c3c(cc(cc3O)O)OC2)O)OC

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

InChI 1/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3

InChI_3D 1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:16,2,1,5,3,4,14,10,9,7,15,12,11,8,6,13,19,21,20,17,22,18/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s6;s2d4;s3d5;s5d6;s4d7;s6;;s7s13s14;;d13;s8s14;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s19;s20;s21;/rC:5.5433,1.2413,0;6.5285,1.4128,0;.868,1.5138,0;6.831,-.2957,0;;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1741,.6491,0;0,1.0057,0;.868,-.4978,0;5.8423,-.4768,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.803,.0603,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.501,-1.4168,0;8.1585,.8249,0;5.2222,1.6246,0;6.6992,1.8828,0;.8678,2.0138,0;7.1538,-.6776,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.4207,-.262,0;9.1252,-.3221,0;9.1853,.3825,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.0086,-1.504,0;

Duplicates ChEBI5018_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5018_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5018_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5018_s0.sdf

Formula	C₁₆H₁₄O₆
MW	302.28
InChIKey	CBEPNYOFLRIAGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	2.1709
PSA	96.22
MR	78.0625
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.47276
PM7_Total_Energy_ev	-3925.76332
PM7_Electronic_Energy_ev	-26515.93472
PM7_Dipole_Debye	3.53166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	299.77
PM7_COSMO_Volue_cubic_ang	329.6
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.7783512394300938
OPENEYE_Name	(3~{R})-5,7-dihydroxy-3-(2-hydroxy-4-methoxy-phenyl)chroman-4-one
SMILES	c1cc(cc(c1C2C(=O)c3c(cc(cc3O)O)OC2)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)[C@@H]1COc2c(C1=O)c(O)cc(c2)O
InChI	1/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3
InChI_3D	1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:16,2,1,5,3,4,14,10,9,7,15,12,11,8,6,13,19,21,20,17,22,18/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s6;s2d4;s3d5;s5d6;s4d7;s6;;s7s13s14;;d13;s8s14;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;s19;s20;s21;/rC:5.5433,1.2413,0;6.5285,1.4128,0;.868,1.5138,0;6.831,-.2957,0;;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1741,.6491,0;0,1.0057,0;.868,-.4978,0;5.8423,-.4768,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.803,.0603,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.501,-1.4168,0;8.1585,.8249,0;5.2222,1.6246,0;6.6992,1.8828,0;.8678,2.0138,0;7.1538,-.6776,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.4207,-.262,0;9.1252,-.3221,0;9.1853,.3825,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.0086,-1.504,0;
Duplicates	ChEBI5018_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5018_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5018_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5018_s0.sdf