CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6728 (3013)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey HUGUGFBIYQBLCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 1.89

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.98997

PM7_Total_Energy_ev -3602.44648

PM7_Electronic_Energy_ev -23383.51483

PM7_Dipole_Debye 4.1822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 292.01

PM7_COSMO_Volue_cubic_ang 318.08

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.2409184089750127

OPENEYE_Name 6-hydroxy-4-(4-hydroxyphenyl)-7-methoxy-chromen-2-one

SMILES c1cc(ccc1c2c3cc(c(cc3oc(=O)c2)OC)O)O

Canonical_SMILES COc1cc2oc(=O)cc(c2cc1O)c1ccc(cc1)O

InChI 1/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

InChI_3D 1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,13,6,7,10,14,8,11,9,12,15,19,20,17,21,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;s7s8d13;s13;;d15;s9s15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:3.4639,-2.7531,0;1.7289,-2.7483,0;3.4612,-3.7583,0;1.7262,-3.7535,0;.868,-.4978,0;.868,1.5138,0;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5923,-4.2636,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5895,-5.2636,0;-.8653,-.5013,0;-.8675,1.5031,0;3.8973,-2.5036,0;1.297,-2.4965,0;3.8942,-4.0082,0;1.2917,-4.001,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.0218,-5.5148,0;-.8646,-1.0013,0;

Duplicates ChEBI6728

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6728.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6728.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6728.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	HUGUGFBIYQBLCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	1.89
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.98997
PM7_Total_Energy_ev	-3602.44648
PM7_Electronic_Energy_ev	-23383.51483
PM7_Dipole_Debye	4.1822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	292.01
PM7_COSMO_Volue_cubic_ang	318.08
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.2409184089750127
OPENEYE_Name	6-hydroxy-4-(4-hydroxyphenyl)-7-methoxy-chromen-2-one
SMILES	c1cc(ccc1c2c3cc(c(cc3oc(=O)c2)OC)O)O
Canonical_SMILES	COc1cc2oc(=O)cc(c2cc1O)c1ccc(cc1)O
InChI	1/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
InChI_3D	1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,13,6,7,10,14,8,11,9,12,15,19,20,17,21,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;s7s8d13;s13;;d15;s9s15;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:3.4639,-2.7531,0;1.7289,-2.7483,0;3.4612,-3.7583,0;1.7262,-3.7535,0;.868,-.4978,0;.868,1.5138,0;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;2.5923,-4.2636,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;2.5895,-5.2636,0;-.8653,-.5013,0;-.8675,1.5031,0;3.8973,-2.5036,0;1.297,-2.4965,0;3.8942,-4.0082,0;1.2917,-4.001,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.0218,-5.5148,0;-.8646,-1.0013,0;
Duplicates	ChEBI6728
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6728.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6728.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6728.sdf