CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16965 (6039)

Formula C₁₅H₁₂O₈

MW 320.26

InChIKey ZHPLPRUARZZBET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.25

logP 0.8919

PSA 147.68

MR 76.7783

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.86803

PM7_Total_Energy_ev -4365.95401

PM7_Electronic_Energy_ev -29398.78709

PM7_Dipole_Debye 2.5073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 297.68

PM7_COSMO_Volue_cubic_ang 327.97

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.381158186983471

OPENEYE_Name (2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-chroman-4-one

SMILES c1cc(c(cc1C2C(C(=O)c3c(c(c(cc3O)O)O)O2)O)O)O

Canonical_SMILES Oc1ccc(cc1O)[C@H]1Oc2c(O)c(O)cc(c2C(=O)[C@@H]1O)O

InChI 1/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H

InChI_3D 1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,8,9,10,11,5,12,13,15,14,7,18,19,20,21,22,16,23,17/rA:35cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;d5;s2;s3d8;d4s5;s4;s7d11;s5;s6;s13s14;d13;s7s14;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s14;s15;s18;s19;s20;s21;s22;s23;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;5.5207,-.0873,0;

Duplicates ChEBI16965

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16965.sdf

Formula	C₁₅H₁₂O₈
MW	320.26
InChIKey	ZHPLPRUARZZBET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.25
logP	0.8919
PSA	147.68
MR	76.7783
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.86803
PM7_Total_Energy_ev	-4365.95401
PM7_Electronic_Energy_ev	-29398.78709
PM7_Dipole_Debye	2.5073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	297.68
PM7_COSMO_Volue_cubic_ang	327.97
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.381158186983471
OPENEYE_Name	(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-chroman-4-one
SMILES	c1cc(c(cc1C2C(C(=O)c3c(c(c(cc3O)O)O)O2)O)O)O
Canonical_SMILES	Oc1ccc(cc1O)[C@H]1Oc2c(O)c(O)cc(c2C(=O)[C@@H]1O)O
InChI	1/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H
InChI_3D	1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,8,9,10,11,5,12,13,15,14,7,18,19,20,21,22,16,23,17/rA:35cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;d5;s2;s3d8;d4s5;s4;s7d11;s5;s6;s13s14;d13;s7s14;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s14;s15;s18;s19;s20;s21;s22;s23;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;5.2002,.2965,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;5.5207,-.0873,0;
Duplicates	ChEBI16965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16965.sdf