CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6417 (2815)

Formula C₁₅H₁₄O₈

MW 322.27

InChIKey ZEACOKJOQLAYTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.68

logP 0.7426

PSA 150.84

MR 77.5186

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.96275

PM7_Total_Energy_ev -4393.44634

PM7_Electronic_Energy_ev -30069.49053

PM7_Dipole_Debye 5.89767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 303.56

PM7_COSMO_Volue_cubic_ang 336.43

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.5165323189431468

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

SMILES c1c(cc(c(c1O)O)O)C2C(C(c3c(cc(cc3O)O)O2)O)O

Canonical_SMILES Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H]([C@H](c2c(c1)O)O)O

InChI 1/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H

InChI_3D 1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1

AuxInfo 1/0/N:1,2,4,3,5,10,11,8,9,7,6,12,14,15,13,19,20,17,18,21,22,23,16/E:(1,2)(8,9)(18,19)/rA:37cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;s13s14;s7s13;s8;s9;s10;s11;s12;s14;s15;s1;s2;s3;s4;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;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;3.7232,-1.8474,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;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;3.5507,-2.3167,0;5.5207,-.0873,0;

Duplicates ChEBI6417;ChEBI71216_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6417.sdf

Formula	C₁₅H₁₄O₈
MW	322.27
InChIKey	ZEACOKJOQLAYTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.68
logP	0.7426
PSA	150.84
MR	77.5186
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.96275
PM7_Total_Energy_ev	-4393.44634
PM7_Electronic_Energy_ev	-30069.49053
PM7_Dipole_Debye	5.89767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	303.56
PM7_COSMO_Volue_cubic_ang	336.43
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.5165323189431468
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-(3,4,5-trihydroxyphenyl)chromane-3,4,5,7-tetrol
SMILES	c1c(cc(c(c1O)O)O)C2C(C(c3c(cc(cc3O)O)O2)O)O
Canonical_SMILES	Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H]([C@H](c2c(c1)O)O)O
InChI	1/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H
InChI_3D	1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1
AuxInfo	1/0/N:1,2,4,3,5,10,11,8,9,7,6,12,14,15,13,19,20,17,18,21,22,23,16/E:(1,2)(8,9)(18,19)/rA:37cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;s13s14;s7s13;s8;s9;s10;s11;s12;s14;s15;s1;s2;s3;s4;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;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;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;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;3.7232,-1.8474,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;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;3.5507,-2.3167,0;5.5207,-.0873,0;
Duplicates	ChEBI6417;ChEBI71216_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6417.sdf