CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184550 (99250)

Formula C₁₇H₁₈O₇

MW 334.32

InChIKey NQOFTXRHCNWFGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 2.0812

PSA 119.61

MR 85.0328

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.43126

PM7_Total_Energy_ev -4397.0422

PM7_Electronic_Energy_ev -32198.75634

PM7_Dipole_Debye 5.48342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 334.02

PM7_COSMO_Volue_cubic_ang 373.62

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.4379065278427703

OPENEYE_Name (2~{R},3~{R},4~{R})-2-(3,4-dihydroxyphenyl)-4-ethoxy-chromane-3,7,8-triol

SMILES c1cc(c(cc1C2C(C(c3ccc(c(c3O2)O)O)OCC)O)O)O

Canonical_SMILES CCO[C@H]1[C@@H](O)[C@H](Oc2c1ccc(c2O)O)c1ccc(c(c1)O)O

InChI 1/C17H18O7/c1-2-23-16-9-4-6-11(19)13(21)17(9)24-15(14(16)22)8-3-5-10(18)12(20)7-8/h3-7,14-16,18-22H,2H2,1H3

InChI_3D 1S/C17H18O7/c1-2-23-16-9-4-6-11(19)13(21)17(9)24-15(14(16)22)8-3-5-10(18)12(20)7-8/h3-7,14-16,18-22H,2H2,1H3/t14-,15+,16+/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,7,9,10,11,12,15,13,14,8,19,20,21,22,23,24,18/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;d7;s3;s4;s5d9;s8d10;s6;s7;s13s14;;s16;s8s13;s9;s10;s11;s12;s15;s14s17;s1;s2;s3;s4;s5;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;s23;/rC:3.1823,2.7109,0;.868,-.4978,0;3.5228,3.6512,0;;4.8121,2.1155,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;0,1.0057,0;5.1626,3.0576,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.5955,-3.2558,0;4.3635,-2.6154,0;2.6052,1.5109,0;4.8533,4.7648,0;-.8675,1.5031,0;6.1476,3.23,0;.8676,2.5138,0;5.2002,.2965,0;3.7232,-1.8474,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;3.9156,-3.6398,0;3.2753,-2.8717,0;3.2114,-3.576,0;4.7476,-2.2953,0;4.6837,-2.9995,0;4.5313,5.1473,0;-1.2998,1.2518,0;6.3192,3.6996,0;.4345,2.7636,0;5.5207,-.0873,0;

Duplicates ChEBI184550

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184550.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184550.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184550.sdf

Formula	C₁₇H₁₈O₇
MW	334.32
InChIKey	NQOFTXRHCNWFGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	2.0812
PSA	119.61
MR	85.0328
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.43126
PM7_Total_Energy_ev	-4397.0422
PM7_Electronic_Energy_ev	-32198.75634
PM7_Dipole_Debye	5.48342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	334.02
PM7_COSMO_Volue_cubic_ang	373.62
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.4379065278427703
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(3,4-dihydroxyphenyl)-4-ethoxy-chromane-3,7,8-triol
SMILES	c1cc(c(cc1C2C(C(c3ccc(c(c3O2)O)O)OCC)O)O)O
Canonical_SMILES	CCO[C@H]1[C@@H](O)[C@H](Oc2c1ccc(c2O)O)c1ccc(c(c1)O)O
InChI	1/C17H18O7/c1-2-23-16-9-4-6-11(19)13(21)17(9)24-15(14(16)22)8-3-5-10(18)12(20)7-8/h3-7,14-16,18-22H,2H2,1H3
InChI_3D	1S/C17H18O7/c1-2-23-16-9-4-6-11(19)13(21)17(9)24-15(14(16)22)8-3-5-10(18)12(20)7-8/h3-7,14-16,18-22H,2H2,1H3/t14-,15+,16+/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,7,9,10,11,12,15,13,14,8,19,20,21,22,23,24,18/rA:42cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;d7;s3;s4;s5d9;s8d10;s6;s7;s13s14;;s16;s8s13;s9;s10;s11;s12;s15;s14s17;s1;s2;s3;s4;s5;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;s23;/rC:3.1823,2.7109,0;.868,-.4978,0;3.5228,3.6512,0;;4.8121,2.1155,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;0,1.0057,0;5.1626,3.0576,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;3.5955,-3.2558,0;4.3635,-2.6154,0;2.6052,1.5109,0;4.8533,4.7648,0;-.8675,1.5031,0;6.1476,3.23,0;.8676,2.5138,0;5.2002,.2965,0;3.7232,-1.8474,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;3.9156,-3.6398,0;3.2753,-2.8717,0;3.2114,-3.576,0;4.7476,-2.2953,0;4.6837,-2.9995,0;4.5313,5.1473,0;-1.2998,1.2518,0;6.3192,3.6996,0;.4345,2.7636,0;5.5207,-.0873,0;
Duplicates	ChEBI184550
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184550.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184550.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184550.sdf