CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184538_s0 (99239)

Formula C₂₀H₂₂O₈

MW 390.39

InChIKey VPEUIUGPXMAUGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.9819

PSA 128.84

MR 97.3024

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.2122

PM7_Total_Energy_ev -5115.47187

PM7_Electronic_Energy_ev -40099.50453

PM7_Dipole_Debye 3.02037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 381.02

PM7_COSMO_Volue_cubic_ang 438.33

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 2.534465306122449

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R})-2-[(2~{S})-7-hydroxy-2-(4-hydroxyphenyl)chroman-5-yl]oxytetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1C2CCc3c(cc(cc3OC4C(C(C(CO4)O)O)O)O)O2)O

Canonical_SMILES O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)Oc1cc(O)cc2c1CC[C@H](O2)c1ccc(cc1)O

InChI 1/C20H22O8/c21-11-3-1-10(2-4-11)15-6-5-13-16(27-15)7-12(22)8-17(13)28-20-19(25)18(24)14(23)9-26-20/h1-4,7-8,14-15,18-25H,5-6,9H2

InChI_3D 1S/C20H22O8/c21-11-3-1-10(2-4-11)15-6-5-13-16(27-15)7-12(22)8-17(13)28-20-19(25)18(24)14(23)9-26-20/h1-4,7-8,14-15,18-25H,5-6,9H2/t14-,15+,18+,19+,20+/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,14,5,6,15,7,10,11,8,17,16,9,12,18,19,20,23,24,25,26,27,22,21,28/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s8;s13;;s7s14;s15;s17;s18;s19;s9s16;s15s20;s10;s11;s17;s18;s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;/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;2.6026,-.5032,0;3.4761,-.0036,0;.2949,-3.7073,0;3.4774,1.0034,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;.0012,-1.9973,0;2.6052,1.5109,0;.6484,-2.7664,0;4.8591,4.7683,0;-.8675,1.5031,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-.986,-1.1675,0;.8675,-1.4978,0;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;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;.2916,-4.2073,0;.7865,-3.7983,0;3.9696,.9156,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-1.4817,-2.0794,0;-.1686,-1.5271,0;4.5388,5.1521,0;-1.2998,1.2518,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-1.4182,-.916,0;

Duplicates ChEBI184538_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184538_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184538_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184538_s0.sdf

Formula	C₂₀H₂₂O₈
MW	390.39
InChIKey	VPEUIUGPXMAUGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.9819
PSA	128.84
MR	97.3024
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.2122
PM7_Total_Energy_ev	-5115.47187
PM7_Electronic_Energy_ev	-40099.50453
PM7_Dipole_Debye	3.02037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	381.02
PM7_COSMO_Volue_cubic_ang	438.33
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	2.534465306122449
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R})-2-[(2~{S})-7-hydroxy-2-(4-hydroxyphenyl)chroman-5-yl]oxytetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1C2CCc3c(cc(cc3OC4C(C(C(CO4)O)O)O)O)O2)O
Canonical_SMILES	O[C@@H]1CO[C@H]([C@H]([C@H]1O)O)Oc1cc(O)cc2c1CC[C@H](O2)c1ccc(cc1)O
InChI	1/C20H22O8/c21-11-3-1-10(2-4-11)15-6-5-13-16(27-15)7-12(22)8-17(13)28-20-19(25)18(24)14(23)9-26-20/h1-4,7-8,14-15,18-25H,5-6,9H2
InChI_3D	1S/C20H22O8/c21-11-3-1-10(2-4-11)15-6-5-13-16(27-15)7-12(22)8-17(13)28-20-19(25)18(24)14(23)9-26-20/h1-4,7-8,14-15,18-25H,5-6,9H2/t14-,15+,18+,19+,20+/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,14,5,6,15,7,10,11,8,17,16,9,12,18,19,20,23,24,25,26,27,22,21,28/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s8;s13;;s7s14;s15;s17;s18;s19;s9s16;s15s20;s10;s11;s17;s18;s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;/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;2.6026,-.5032,0;3.4761,-.0036,0;.2949,-3.7073,0;3.4774,1.0034,0;-.6958,-3.8775,0;-1.333,-3.1067,0;-.9895,-2.1675,0;.0012,-1.9973,0;2.6052,1.5109,0;.6484,-2.7664,0;4.8591,4.7683,0;-.8675,1.5031,0;-2.2169,-4.7428,0;-2.8455,-2.2264,0;-.986,-1.1675,0;.8675,-1.4978,0;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;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;.2916,-4.2073,0;.7865,-3.7983,0;3.9696,.9156,0;-.5274,-4.3482,0;-1.6565,-3.488,0;-1.4817,-2.0794,0;-.1686,-1.5271,0;4.5388,5.1521,0;-1.2998,1.2518,0;-2.2201,-5.2427,0;-3.2794,-2.4749,0;-1.4182,-.916,0;
Duplicates	ChEBI184538_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184538_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184538_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184538_s0.sdf