CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31080_s0 (9108)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey UQOJAGBSKPHQOG-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 2

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 1.4807

PSA 107.22

MR 72.7323

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.90965

PM7_Total_Energy_ev -3776.12751

PM7_Electronic_Energy_ev -24881.62765

PM7_Dipole_Debye 4.96283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 279.78

PM7_COSMO_Volue_cubic_ang 308.7

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 2.891142775097634

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

SMILES c1cc(ccc1C2C(=O)c3c(cc(cc3O)O)OC2O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1[C@@H](O)Oc2c(C1=O)c(O)cc(c2)O

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

InChI_3D 1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H/t12-,15+/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,8,10,11,12,9,14,7,13,15,18,19,20,16,21,17/E:(1,2)(3,4)/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s8s13;s14;d13;s9s15;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s14;s15;s18;s19;s20;s21;/rC:5.5416,1.2364,0;5.8391,-.4729,0;6.5319,1.4088,0;6.8294,-.3005,0;.868,1.5138,0;;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1808,.6412,0;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;8.166,.8127,0;-.8675,1.5031,0;.8675,-1.4978,0;3.8219,1.9422,0;5.2205,1.6197,0;5.6663,-.9421,0;6.7025,1.8788,0;7.1488,-.6852,0;.8678,2.0138,0;-.4327,-.2506,0;3.6456,-.474,0;3.9696,.9156,0;8.338,1.2821,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.5016,2.3261,0;

Duplicates ChEBI31080_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31080_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31080_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31080_s0.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	UQOJAGBSKPHQOG-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	2
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	1.4807
PSA	107.22
MR	72.7323
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.90965
PM7_Total_Energy_ev	-3776.12751
PM7_Electronic_Energy_ev	-24881.62765
PM7_Dipole_Debye	4.96283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	279.78
PM7_COSMO_Volue_cubic_ang	308.7
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	2.891142775097634
OPENEYE_Name	(2~{S},3~{S})-2,5,7-trihydroxy-3-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2C(=O)c3c(cc(cc3O)O)OC2O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1[C@@H](O)Oc2c(C1=O)c(O)cc(c2)O
InChI	1/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H
InChI_3D	1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H/t12-,15+/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,8,10,11,12,9,14,7,13,15,18,19,20,16,21,17/E:(1,2)(3,4)/rA:33cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s8s13;s14;d13;s9s15;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s14;s15;s18;s19;s20;s21;/rC:5.5416,1.2364,0;5.8391,-.4729,0;6.5319,1.4088,0;6.8294,-.3005,0;.868,1.5138,0;;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1808,.6412,0;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;8.166,.8127,0;-.8675,1.5031,0;.8675,-1.4978,0;3.8219,1.9422,0;5.2205,1.6197,0;5.6663,-.9421,0;6.7025,1.8788,0;7.1488,-.6852,0;.8678,2.0138,0;-.4327,-.2506,0;3.6456,-.474,0;3.9696,.9156,0;8.338,1.2821,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.5016,2.3261,0;
Duplicates	ChEBI31080_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31080_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31080_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31080_s0.sdf