CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182087 (97361)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey BGSMRWHVWBSPLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

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 0.54

logP 2.5284

PSA 90.9

MR 73.105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.68647

PM7_Total_Energy_ev -3452.12373

PM7_Electronic_Energy_ev -21097.90616

PM7_Dipole_Debye 5.47875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -1.597

PM7_COSMO_Area_square_ang 276.96

PM7_COSMO_Volue_cubic_ang 294.98

PM7_Electron_Affinity_ev 1.597

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 3.78920966432052

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-chromen-7-one

SMILES c1cc(c(cc1c2ccc-3c(cc(=O)cc3o2)O)O)O

Canonical_SMILES O=c1cc2oc(ccc2c(c1)O)c1ccc(c(c1)O)O

InChI 1/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7,17-19H

InChI_3D 1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7,17-19H

AuxInfo 1/0/N:1,8,2,7,3,10,9,4,15,12,5,14,6,11,13,16,18,20,19,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s4d7;d8;d9s12;d10s12;s9s10;d15;s11s13;s5;s6;s14;s1;s2;s3;s7;s8;s9;s10;s18;s19;s20;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;2.6026,-.5032,0;.868,1.5138,0;;3.4774,1.0034,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;-.8675,1.5031,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;2.6012,-1.0032,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;

Duplicates ChEBI182087

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182087.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	BGSMRWHVWBSPLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
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	0.54
logP	2.5284
PSA	90.9
MR	73.105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.68647
PM7_Total_Energy_ev	-3452.12373
PM7_Electronic_Energy_ev	-21097.90616
PM7_Dipole_Debye	5.47875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-1.597
PM7_COSMO_Area_square_ang	276.96
PM7_COSMO_Volue_cubic_ang	294.98
PM7_Electron_Affinity_ev	1.597
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	3.78920966432052
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-chromen-7-one
SMILES	c1cc(c(cc1c2ccc-3c(cc(=O)cc3o2)O)O)O
Canonical_SMILES	O=c1cc2oc(ccc2c(c1)O)c1ccc(c(c1)O)O
InChI	1/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7,17-19H
InChI_3D	1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7,17-19H
AuxInfo	1/0/N:1,8,2,7,3,10,9,4,15,12,5,14,6,11,13,16,18,20,19,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;s4d7;d8;d9s12;d10s12;s9s10;d15;s11s13;s5;s6;s14;s1;s2;s3;s7;s8;s9;s10;s18;s19;s20;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;2.6026,-.5032,0;.868,1.5138,0;;3.4774,1.0034,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;-.8675,1.5031,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;2.6012,-1.0032,0;.8678,2.0138,0;-.4327,-.2506,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;
Duplicates	ChEBI182087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182087.sdf