CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186119 (100678)

Formula C₁₅H₁₄O₇

MW 306.27

InChIKey OIDNVHGBTSUBEW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -1.13

logP 1.037

PSA 130.61

MR 75.4956

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.44095

PM7_Total_Energy_ev -4097.98832

PM7_Electronic_Energy_ev -27565.50228

PM7_Dipole_Debye 3.9616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 297.3

PM7_COSMO_Volue_cubic_ang 327.65

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 2.591378212720597

OPENEYE_Name (2~{R},3~{S},4~{R})-2-(3,4,5-trihydroxyphenyl)chromane-3,4,7-triol

SMILES c1cc(cc2c1C(C(C(O2)c3cc(c(c(c3)O)O)O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2O)O)c1cc(O)c(c(c1)O)O

InChI 1/C15H14O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,12,14-21H

InChI_3D 1S/C15H14O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,12,14-21H/t12-,14+,15-/m1/s1

AuxInfo 1/0/N:2,1,3,4,5,7,9,6,10,11,8,14,12,15,13,17,18,19,21,20,22,16/E:(3,4)(9,10)(17,18)/rA:36cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s7;s6;s13s14;s8s13;s9;s10;s11;s12;s14;s15;s1;s2;s3;s4;s5;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:.868,-.4978,0;;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;0,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;4.5146,3.8295,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;-.8675,1.5031,0;2.8823,4.4176,0;6.1398,3.2221,0;4.8591,4.7683,0;3.7232,-1.8474,0;5.2002,.2965,0;.8677,-.9978,0;-.4327,-.2506,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;-1.2998,1.2518,0;2.3899,4.3307,0;6.3135,3.691,0;4.5388,5.1521,0;3.5507,-2.3167,0;5.5207,-.0873,0;

Duplicates ChEBI186119

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186119.sdf

Formula	C₁₅H₁₄O₇
MW	306.27
InChIKey	OIDNVHGBTSUBEW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-1.13
logP	1.037
PSA	130.61
MR	75.4956
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.44095
PM7_Total_Energy_ev	-4097.98832
PM7_Electronic_Energy_ev	-27565.50228
PM7_Dipole_Debye	3.9616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	297.3
PM7_COSMO_Volue_cubic_ang	327.65
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	2.591378212720597
OPENEYE_Name	(2~{R},3~{S},4~{R})-2-(3,4,5-trihydroxyphenyl)chromane-3,4,7-triol
SMILES	c1cc(cc2c1C(C(C(O2)c3cc(c(c(c3)O)O)O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2O)O)c1cc(O)c(c(c1)O)O
InChI	1/C15H14O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,12,14-21H
InChI_3D	1S/C15H14O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,12,14-21H/t12-,14+,15-/m1/s1
AuxInfo	1/0/N:2,1,3,4,5,7,9,6,10,11,8,14,12,15,13,17,18,19,21,20,22,16/E:(3,4)(9,10)(17,18)/rA:36cCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s7;s6;s13s14;s8s13;s9;s10;s11;s12;s14;s15;s1;s2;s3;s4;s5;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:.868,-.4978,0;;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;0,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;4.5146,3.8295,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;-.8675,1.5031,0;2.8823,4.4176,0;6.1398,3.2221,0;4.8591,4.7683,0;3.7232,-1.8474,0;5.2002,.2965,0;.8677,-.9978,0;-.4327,-.2506,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;-1.2998,1.2518,0;2.3899,4.3307,0;6.3135,3.691,0;4.5388,5.1521,0;3.5507,-2.3167,0;5.5207,-.0873,0;
Duplicates	ChEBI186119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186119.sdf