CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184639 (99342)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey ZLGRXDWWYMFIGI-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 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.8852

PSA 90.9

MR 78.955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.47009

PM7_Total_Energy_ev -3603.45818

PM7_Electronic_Energy_ev -23334.5464

PM7_Dipole_Debye 6.07892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 289.04

PM7_COSMO_Volue_cubic_ang 311.65

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 3.1927190152801357

OPENEYE_Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)C)O

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

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

AuxInfo 1/0/N:16,1,2,3,4,5,13,8,6,10,11,15,14,9,7,12,19,20,17,21,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;s8;d15;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI184639

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184639.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	ZLGRXDWWYMFIGI-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	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.8852
PSA	90.9
MR	78.955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.47009
PM7_Total_Energy_ev	-3603.45818
PM7_Electronic_Energy_ev	-23334.5464
PM7_Dipole_Debye	6.07892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	289.04
PM7_COSMO_Volue_cubic_ang	311.65
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	3.1927190152801357
OPENEYE_Name	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)C)O
InChI	1/C16H12O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-7,17-18,20H,1H3
InChI_3D	1S/C16H12O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-7,17-18,20H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,13,8,6,10,11,15,14,9,7,12,19,20,17,21,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;s8;d15;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;6.9563,3.5005,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI184639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184639.sdf