CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28412 (8201)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey SBHXYTNGIZCORC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 2.2155

PSA 107.22

MR 73.5935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.16221

PM7_Total_Energy_ev -3776.07276

PM7_Electronic_Energy_ev -24332.84612

PM7_Dipole_Debye 1.47674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 285.02

PM7_COSMO_Volue_cubic_ang 308.64

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.9534377228428808

OPENEYE_Name (2~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one

SMILES c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)O)O2)O)O

Canonical_SMILES Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O

InChI 1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2

InChI_3D 1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,14,7,11,9,10,12,13,15,8,6,20,18,19,21,16,17/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;d13;s8s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s18;s19;s20;s21;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI28412

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28412.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	SBHXYTNGIZCORC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	2.2155
PSA	107.22
MR	73.5935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.16221
PM7_Total_Energy_ev	-3776.07276
PM7_Electronic_Energy_ev	-24332.84612
PM7_Dipole_Debye	1.47674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	285.02
PM7_COSMO_Volue_cubic_ang	308.64
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.9534377228428808
OPENEYE_Name	(2~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)O)O2)O)O
Canonical_SMILES	Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O
InChI	1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
InChI_3D	1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,14,7,11,9,10,12,13,15,8,6,20,18,19,21,16,17/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7s14;d13;s8s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s18;s19;s20;s21;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;-.8675,1.5031,0;.8675,-1.4978,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.5313,5.1473,0;6.3192,3.6996,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI28412
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28412.sdf