CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28018 (7978)

Formula C₁₆H₁₂O₈

MW 332.27

InChIKey ZASFHSAGASJGRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 1.9966

PSA 140.59

MR 84.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.05488

PM7_Total_Energy_ev -4488.08714

PM7_Electronic_Energy_ev -30725.90765

PM7_Dipole_Debye 2.81431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 312.76

PM7_COSMO_Volue_cubic_ang 343.34

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 3.261403582718651

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)OC)O)O)O

Canonical_SMILES COc1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O

InChI 1/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3

InChI_3D 1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,8,9,10,11,6,14,15,13,12,7,19,20,21,22,17,23,24,18/rA:36nCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;d14;s7s13;s8;s9;s10;s11;s15;s12s16;s1;s2;s3;s4;s16;s16;s16;s19;s20;s21;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0014,3.0135,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;.8676,2.5138,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;

Duplicates ChEBI28018

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28018.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28018.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28018.sdf

Formula	C₁₆H₁₂O₈
MW	332.27
InChIKey	ZASFHSAGASJGRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	1.9966
PSA	140.59
MR	84.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.05488
PM7_Total_Energy_ev	-4488.08714
PM7_Electronic_Energy_ev	-30725.90765
PM7_Dipole_Debye	2.81431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	312.76
PM7_COSMO_Volue_cubic_ang	343.34
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	3.261403582718651
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)OC)O)O)O
Canonical_SMILES	COc1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O
InChI	1/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3
InChI_3D	1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,8,9,10,11,6,14,15,13,12,7,19,20,21,22,17,23,24,18/rA:36nCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;d14;s7s13;s8;s9;s10;s11;s15;s12s16;s1;s2;s3;s4;s16;s16;s16;s19;s20;s21;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.0014,3.0135,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;.8676,2.5138,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;
Duplicates	ChEBI28018
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28018.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28018.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28018.sdf