CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5169 (2193)

Formula C₁₀H₈O₅

MW 208.17

InChIKey HAVWRBANWNTOJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

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 0.25

logP 1.2128

PSA 79.9

MR 53.022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.44317

PM7_Total_Energy_ev -2811.31192

PM7_Electronic_Energy_ev -15241.74372

PM7_Dipole_Debye 8.04383

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 214.18

PM7_COSMO_Volue_cubic_ang 219.49

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -5.253

PM7_Electronigativity_ev 5.253

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 3.4483890277430644

OPENEYE_Name 7,8-dihydroxy-6-methoxy-chromen-2-one

SMILES c1c2c(c(c(c1OC)O)O)oc(=O)cc2

Canonical_SMILES COc1cc2ccc(=O)oc2c(c1O)O

InChI 1/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3

InChI_3D 1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3

AuxInfo 1/0/N:10,7,8,1,2,4,9,6,5,3,11,14,13,15,12/rA:23nCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;;d9;s3s9;s5;s6;s4s10;s1;s7;s8;s10;s10;s10;s13;s14;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,-.0025,0;4.3446,1.5014,0;2.6052,1.5109,0;.8676,2.5138,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;.4345,2.7636,0;-.869,2.0031,0;

Duplicates ChEBI5169

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5169.sdf

Formula	C₁₀H₈O₅
MW	208.17
InChIKey	HAVWRBANWNTOJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
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	0.25
logP	1.2128
PSA	79.9
MR	53.022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.44317
PM7_Total_Energy_ev	-2811.31192
PM7_Electronic_Energy_ev	-15241.74372
PM7_Dipole_Debye	8.04383
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	214.18
PM7_COSMO_Volue_cubic_ang	219.49
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-5.253
PM7_Electronigativity_ev	5.253
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	3.4483890277430644
OPENEYE_Name	7,8-dihydroxy-6-methoxy-chromen-2-one
SMILES	c1c2c(c(c(c1OC)O)O)oc(=O)cc2
Canonical_SMILES	COc1cc2ccc(=O)oc2c(c1O)O
InChI	1/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
InChI_3D	1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
AuxInfo	1/0/N:10,7,8,1,2,4,9,6,5,3,11,14,13,15,12/rA:23nCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;d7;s8;;d9;s3s9;s5;s6;s4s10;s1;s7;s8;s10;s10;s10;s13;s14;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.732,-.0025,0;4.3446,1.5014,0;2.6052,1.5109,0;.8676,2.5138,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;.4345,2.7636,0;-.869,2.0031,0;
Duplicates	ChEBI5169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5169.sdf