CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25882_s0 (7519)

Formula C₁₅H₁₂O₇

MW 304.26

InChIKey USQXPEWRYWRRJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP 1.9211

PSA 127.45

MR 75.6165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.26908

PM7_Total_Energy_ev -4071.33323

PM7_Electronic_Energy_ev -26542.79312

PM7_Dipole_Debye 1.65821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 293.11

PM7_COSMO_Volue_cubic_ang 317.79

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 3.0175459318372737

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

SMILES c1c(cc(c(c1O)O)O)C2CC(=O)c3c(cc(cc3O)O)O2

Canonical_SMILES Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c(c(c1)O)O

InChI 1/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2

InChI_3D 1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1

AuxInfo 1/0/N:1,2,4,3,14,6,10,11,13,8,9,15,7,5,12,20,21,16,18,19,22,17/E:(1,2)(10,11)(19,20)/rA:34cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s13;s6s14;d13;s7s15;s8;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s18;s19;s20;s21;s22;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;

Duplicates ChEBI25882_s0;ChEBI48026

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25882_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25882_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25882_s0.sdf

Formula	C₁₅H₁₂O₇
MW	304.26
InChIKey	USQXPEWRYWRRJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	1.9211
PSA	127.45
MR	75.6165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.26908
PM7_Total_Energy_ev	-4071.33323
PM7_Electronic_Energy_ev	-26542.79312
PM7_Dipole_Debye	1.65821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	293.11
PM7_COSMO_Volue_cubic_ang	317.79
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	3.0175459318372737
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one
SMILES	c1c(cc(c(c1O)O)O)C2CC(=O)c3c(cc(cc3O)O)O2
Canonical_SMILES	Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c(c(c1)O)O
InChI	1/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2
InChI_3D	1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1
AuxInfo	1/0/N:1,2,4,3,14,6,10,11,13,8,9,15,7,5,12,20,21,16,18,19,22,17/E:(1,2)(10,11)(19,20)/rA:34cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;;;;d1s2;d3s5;s1;d2;s3d4;s4d5;d8s9;s5;s13;s6s14;d13;s7s15;s8;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s18;s19;s20;s21;s22;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;
Duplicates	ChEBI25882_s0;ChEBI48026
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25882_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25882_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25882_s0.sdf