CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187755_s0_t1 (102156)

Formula C₁₆H₁₃O₈

MW 333.27

InChIKey QDJIDDFSPYZNTJ-KBRYHTKYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 0.4704

PSA 137.43

MR 81.3904

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.45183

PM7_Total_Energy_ev -4504.03391

PM7_Electronic_Energy_ev -31488.63696

PM7_Dipole_Debye 20.01568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.76

PM7_LUMO_Energy_ev 1.137

PM7_COSMO_Area_square_ang 306.71

PM7_COSMO_Volue_cubic_ang 347.24

PM7_Electron_Affinity_ev -1.137

PM7_Ionization_Energy_ev 4.76

PM7_Energy_Gap_ev 5.897

PM7_Global_Hardness_ev 2.9485

PM7_Global_Softness_ev 0.3391555027980329

PM7_Chemical_Potential_ev -1.8115

PM7_Electronigativity_ev 1.8115

PM7_Back_Donation_Energy_ev -0.737125

PM7_Electrophilicity_ev 0.5564748600983551

OPENEYE_Name (4~{R},6~{R})-4,6-dihydroxy-4-(7-hydroxy-6-methoxy-4-oxo-chromen-3-yl)-3-oxo-cyclohexen-1-olate

SMILES c1c2c(cc(c1OC)O)occ(c2=O)C3(C(=O)C=C(C(C3)O)[O-])O

Canonical_SMILES COc1cc2c(cc1O)occ(c2=O)[C@]1(O)C[C@@H](O)C(=CC1=O)O

InChI 1/C16H14O8/c1-23-13-2-7-12(3-10(13)18)24-6-8(15(7)21)16(22)5-11(19)9(17)4-14(16)20/h2-4,6,11,17-19,22H,5H2,1H3/p-1/fC16H13O8/h17h/q-1

InChI_3D 1S/C16H14O8/c1-23-13-2-7-12(3-10(13)18)24-6-8(15(7)21)16(22)5-11(19)9(17)4-14(16)20/h2-4,6,11,17-19,22H,5H2,1H3/t11-,16-/m1/s1

AuxInfo 1/1/N:16,1,2,7,13,8,3,10,12,6,14,4,5,11,9,15,18,20,22,21,17,23,24,19/F:m/rA:37cCCCCCCCCCCCCCCCCOO-OOOOOOHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;d8s9;s7;d7;;s12s13;s10s11s13;;d9;s12;s4s8;s6;d11;s14;s15;s5s16;s1;s2;s7;s8;s13;s13;s14;s16;s16;s16;s20;s22;s23;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;6.6158,-1.4869,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.6303,-1.6569,0;6.9668,-.5505,0;5.3337,.0616,0;6.3257,.2238,0;4.9893,-.8826,0;-1.732,-.0025,0;2.5999,-1.5032,0;7.9529,-.3848,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2835,-2.5948,0;5.7446,1.8745,0;3.8582,-2.218,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;6.9347,-1.8721,0;3.911,1.2524,0;4.8418,.1507,0;5.338,.5616,0;6.7609,.4701,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0031,0;6.07,2.2541,0;4.027,-2.6886,0;

Duplicates ChEBI187755_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t1.sdf

Formula	C₁₆H₁₃O₈
MW	333.27
InChIKey	QDJIDDFSPYZNTJ-KBRYHTKYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	0.4704
PSA	137.43
MR	81.3904
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.45183
PM7_Total_Energy_ev	-4504.03391
PM7_Electronic_Energy_ev	-31488.63696
PM7_Dipole_Debye	20.01568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.76
PM7_LUMO_Energy_ev	1.137
PM7_COSMO_Area_square_ang	306.71
PM7_COSMO_Volue_cubic_ang	347.24
PM7_Electron_Affinity_ev	-1.137
PM7_Ionization_Energy_ev	4.76
PM7_Energy_Gap_ev	5.897
PM7_Global_Hardness_ev	2.9485
PM7_Global_Softness_ev	0.3391555027980329
PM7_Chemical_Potential_ev	-1.8115
PM7_Electronigativity_ev	1.8115
PM7_Back_Donation_Energy_ev	-0.737125
PM7_Electrophilicity_ev	0.5564748600983551
OPENEYE_Name	(4~{R},6~{R})-4,6-dihydroxy-4-(7-hydroxy-6-methoxy-4-oxo-chromen-3-yl)-3-oxo-cyclohexen-1-olate
SMILES	c1c2c(cc(c1OC)O)occ(c2=O)C3(C(=O)C=C(C(C3)O)[O-])O
Canonical_SMILES	COc1cc2c(cc1O)occ(c2=O)[C@]1(O)C[C@@H](O)C(=CC1=O)O
InChI	1/C16H14O8/c1-23-13-2-7-12(3-10(13)18)24-6-8(15(7)21)16(22)5-11(19)9(17)4-14(16)20/h2-4,6,11,17-19,22H,5H2,1H3/p-1/fC16H13O8/h17h/q-1
InChI_3D	1S/C16H14O8/c1-23-13-2-7-12(3-10(13)18)24-6-8(15(7)21)16(22)5-11(19)9(17)4-14(16)20/h2-4,6,11,17-19,22H,5H2,1H3/t11-,16-/m1/s1
AuxInfo	1/1/N:16,1,2,7,13,8,3,10,12,6,14,4,5,11,9,15,18,20,22,21,17,23,24,19/F:m/rA:37cCCCCCCCCCCCCCCCCOO-OOOOOOHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;d8s9;s7;d7;;s12s13;s10s11s13;;d9;s12;s4s8;s6;d11;s14;s15;s5s16;s1;s2;s7;s8;s13;s13;s14;s16;s16;s16;s20;s22;s23;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;6.6158,-1.4869,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.6303,-1.6569,0;6.9668,-.5505,0;5.3337,.0616,0;6.3257,.2238,0;4.9893,-.8826,0;-1.732,-.0025,0;2.5999,-1.5032,0;7.9529,-.3848,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2835,-2.5948,0;5.7446,1.8745,0;3.8582,-2.218,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;6.9347,-1.8721,0;3.911,1.2524,0;4.8418,.1507,0;5.338,.5616,0;6.7609,.4701,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0031,0;6.07,2.2541,0;4.027,-2.6886,0;
Duplicates	ChEBI187755_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t1.sdf