CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17343 (6319)

Formula C₁₅H₁₄O₆

MW 290.27

InChIKey FSVMLWOLZHGCQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 1.3314

PSA 110.38

MR 73.4726

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.06158

PM7_Total_Energy_ev -3803.05745

PM7_Electronic_Energy_ev -25486.82924

PM7_Dipole_Debye 3.60737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 286.98

PM7_COSMO_Volue_cubic_ang 317.14

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 2.498330648769575

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

SMILES c1cc(ccc1C2C(C(c3c(cc(cc3O)O)O2)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2[C@@H]([C@@H]1O)O)O

InChI 1/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H

InChI_3D 1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5,7,10,11,12,9,8,14,15,13,17,18,19,20,21,16/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;s13s14;s9s13;s10;s11;s12;s14;s15;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s18;s19;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7232,-1.8474,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.5507,-2.3167,0;5.5207,-.0873,0;

Duplicates ChEBI17343;ChEBI190342_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17343.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17343.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17343.sdf

Formula	C₁₅H₁₄O₆
MW	290.27
InChIKey	FSVMLWOLZHGCQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	1.3314
PSA	110.38
MR	73.4726
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.06158
PM7_Total_Energy_ev	-3803.05745
PM7_Electronic_Energy_ev	-25486.82924
PM7_Dipole_Debye	3.60737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	286.98
PM7_COSMO_Volue_cubic_ang	317.14
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	2.498330648769575
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-(4-hydroxyphenyl)chromane-3,4,5,7-tetrol
SMILES	c1cc(ccc1C2C(C(c3c(cc(cc3O)O)O2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2[C@@H]([C@@H]1O)O)O
InChI	1/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H
InChI_3D	1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5,7,10,11,12,9,8,14,15,13,17,18,19,20,21,16/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;s13s14;s9s13;s10;s11;s12;s14;s15;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s18;s19;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7232,-1.8474,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.5507,-2.3167,0;5.5207,-.0873,0;
Duplicates	ChEBI17343;ChEBI190342_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17343.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17343.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17343.sdf