CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187755_s0_t0 (102155)

Formula C₁₆H₁₄O₈

MW 334.28

InChIKey GZLYOAIBCIELPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP 0.4704

PSA 137.43

MR 81.3904

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.77297

PM7_Total_Energy_ev -4515.00146

PM7_Electronic_Energy_ev -31670.70223

PM7_Dipole_Debye 7.66771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 311.16

PM7_COSMO_Volue_cubic_ang 353.44

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 3.1857399738448127

OPENEYE_Name 7-hydroxy-6-methoxy-3-[(1~{R},5~{R})-1,2,5-trihydroxy-4-oxo-cyclohex-2-en-1-yl]chromen-4-one

SMILES c1c2c(cc(c1OC)O)occ(c2=O)C3(C(=CC(=O)C(C3)O)O)O

Canonical_SMILES COc1cc2c(=O)c(coc2cc1O)[C@]1(O)C[C@@H](O)C(=O)C=C1O

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/h2-4,6,11,18-20,22H,5H2,1H3

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/h2-4,6,11,18-20,22H,5H2,1H3/t11-,16-/m1/s1

AuxInfo 1/0/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/rA:38cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;d8s9;d7;s7;;s12s13;s10s11s13;;d9;d12;s4s8;s6;s11;s14;s15;s5s16;s1;s2;s7;s8;s13;s13;s14;s16;s16;s16;s20;s21;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;5.0233,-3.2983,0;5.7446,1.8745,0;4.343,-1.6457,0;-.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;5.3427,-3.683,0;6.07,2.2541,0;4.5118,-2.1163,0;

Duplicates ChEBI187755_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t0.sdf

Formula	C₁₆H₁₄O₈
MW	334.28
InChIKey	GZLYOAIBCIELPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	0.4704
PSA	137.43
MR	81.3904
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.77297
PM7_Total_Energy_ev	-4515.00146
PM7_Electronic_Energy_ev	-31670.70223
PM7_Dipole_Debye	7.66771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	311.16
PM7_COSMO_Volue_cubic_ang	353.44
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	3.1857399738448127
OPENEYE_Name	7-hydroxy-6-methoxy-3-[(1~{R},5~{R})-1,2,5-trihydroxy-4-oxo-cyclohex-2-en-1-yl]chromen-4-one
SMILES	c1c2c(cc(c1OC)O)occ(c2=O)C3(C(=CC(=O)C(C3)O)O)O
Canonical_SMILES	COc1cc2c(=O)c(coc2cc1O)[C@]1(O)C[C@@H](O)C(=O)C=C1O
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/h2-4,6,11,18-20,22H,5H2,1H3
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/h2-4,6,11,18-20,22H,5H2,1H3/t11-,16-/m1/s1
AuxInfo	1/0/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/rA:38cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;d8s9;d7;s7;;s12s13;s10s11s13;;d9;d12;s4s8;s6;s11;s14;s15;s5s16;s1;s2;s7;s8;s13;s13;s14;s16;s16;s16;s20;s21;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;5.0233,-3.2983,0;5.7446,1.8745,0;4.343,-1.6457,0;-.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;5.3427,-3.683,0;6.07,2.2541,0;4.5118,-2.1163,0;
Duplicates	ChEBI187755_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187755_s0_t0.sdf