CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177816 (94070)

Formula C₁₄H₁₄O₆

MW 278.26

InChIKey OSPHTXUUCFLMQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 1.0867

PSA 107.97

MR 72.0858

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.89106

PM7_Total_Energy_ev -3680.72518

PM7_Electronic_Energy_ev -23366.99518

PM7_Dipole_Debye 4.49441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 289.3

PM7_COSMO_Volue_cubic_ang 309.32

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.3965

PM7_Electronigativity_ev 5.3965

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 3.4330086349168925

OPENEYE_Name 6,8-dihydroxy-3-[(2~{S})-2-hydroxy-4-oxo-pentyl]isochromen-1-one

SMILES c1c2c(c(cc1O)O)c(=O)oc(c2)CC(CC(=O)C)O

Canonical_SMILES CC(=O)C[C@H](Cc1oc(=O)c2c(c1)cc(cc2O)O)O

InChI 1/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3

InChI_3D 1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:11,13,1,7,12,2,10,3,14,5,9,6,4,8,16,20,18,19,15,17/rA:34cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;;s10;s9;s10;s12s13;d8;d10;s8s9;s5;s6;s14;s1;s2;s7;s11;s11;s11;s12;s12;s13;s13;s14;s18;s19;s20;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;6.9348,-2.0129,0;6.9322,-3.0129,0;4.3408,-.5059,0;6.0702,-1.5105,0;5.2055,-1.0082,0;2.6051,2.5109,0;7.8022,-1.5152,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;5.7078,-.1435,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;7.4322,-3.0142,0;6.4322,-3.0115,0;6.9308,-3.5129,0;4.5919,-.0736,0;4.0896,-.9383,0;5.819,-1.9429,0;6.3213,-1.0782,0;4.9543,-1.4406,0;-.8646,-1.0013,0;.4345,2.7636,0;5.4589,.2901,0;

Duplicates ChEBI177816

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177816.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177816.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177816.sdf

Formula	C₁₄H₁₄O₆
MW	278.26
InChIKey	OSPHTXUUCFLMQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	1.0867
PSA	107.97
MR	72.0858
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.89106
PM7_Total_Energy_ev	-3680.72518
PM7_Electronic_Energy_ev	-23366.99518
PM7_Dipole_Debye	4.49441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	289.3
PM7_COSMO_Volue_cubic_ang	309.32
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.3965
PM7_Electronigativity_ev	5.3965
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	3.4330086349168925
OPENEYE_Name	6,8-dihydroxy-3-[(2~{S})-2-hydroxy-4-oxo-pentyl]isochromen-1-one
SMILES	c1c2c(c(cc1O)O)c(=O)oc(c2)CC(CC(=O)C)O
Canonical_SMILES	CC(=O)C[C@H](Cc1oc(=O)c2c(c1)cc(cc2O)O)O
InChI	1/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3
InChI_3D	1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:11,13,1,7,12,2,10,3,14,5,9,6,4,8,16,20,18,19,15,17/rA:34cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;;s10;s9;s10;s12s13;d8;d10;s8s9;s5;s6;s14;s1;s2;s7;s11;s11;s11;s12;s12;s13;s13;s14;s18;s19;s20;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;6.9348,-2.0129,0;6.9322,-3.0129,0;4.3408,-.5059,0;6.0702,-1.5105,0;5.2055,-1.0082,0;2.6051,2.5109,0;7.8022,-1.5152,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;5.7078,-.1435,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;7.4322,-3.0142,0;6.4322,-3.0115,0;6.9308,-3.5129,0;4.5919,-.0736,0;4.0896,-.9383,0;5.819,-1.9429,0;6.3213,-1.0782,0;4.9543,-1.4406,0;-.8646,-1.0013,0;.4345,2.7636,0;5.4589,.2901,0;
Duplicates	ChEBI177816
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177816.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177816.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177816.sdf