CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8525 (3840)

Formula C₂₀H₂₇NO₁₂

MW 473.43

InChIKey RJPLGQRRNXUSQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.82

logP -3.75352

PSA 222.55

MR 103.654

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.86739

PM7_Total_Energy_ev -6549.12434

PM7_Electronic_Energy_ev -53925.32128

PM7_Dipole_Debye 4.74164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.544

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 451.33

PM7_COSMO_Volue_cubic_ang 522.54

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 9.544

PM7_Energy_Gap_ev 9.222

PM7_Global_Hardness_ev 4.611

PM7_Global_Softness_ev 0.2168726957276079

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -1.15275

PM7_Electrophilicity_ev 2.6387431142919104

OPENEYE_Name (2~{S})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile

SMILES C(#N)C(c1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2

InChI_3D 1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1

AuxInfo 1/0/N:2,3,4,5,1,18,19,6,7,20,14,15,10,11,8,9,12,13,16,17,21,30,31,26,27,24,25,28,29,32,33,22,23/E:(1,2)(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s6;t1;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s18;s19;s7s16;s17s20;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;s30;s31;/rC:4.9956,4.1074,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;8.7715,4.042,0;-.8675,.4975,0;8.4396,4.9853,0;.8675,.4975,0;8.1249,3.2791,0;-.8675,1.5027,0;7.4511,5.1677,0;.8675,1.5027,0;7.1364,3.4614,0;-1.4725,3.1448,0;5.946,6.0605,0;5.1654,3.1219,0;4.8259,5.0929,0;0,2.0104,0;6.7944,4.4066,0;1.1236,-1.3417,0;9.8871,2.6937,0;-1.4629,-1.1481,0;10.1659,5.2723,0;1.8525,.6702,0;7.515,1.6388,0;-1.8182,4.0831,0;5.0859,6.5707,0;1.2132,2.441,0;6.1509,3.2917,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;9.2067,4.2881,0;-1.36,.5838,0;8.444,5.4853,0;1.0376,.0273,0;8.5564,3.0265,0;-1.3597,1.4149,0;7.6267,5.6358,0;1.3597,1.4149,0;7.1334,2.9615,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.2011,6.4905,0;5.6909,5.6305,0;5.2503,2.6292,0;.9521,-1.8113,0;10.3801,2.7771,0;-1.9551,-1.2359,0;10.3415,5.7404,0;2.1735,.2869,0;7.8338,1.2536,0;-2.311,4.168,0;5.0918,7.0706,0;

Duplicates ChEBI8525

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8525.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8525.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8525.sdf

Formula	C₂₀H₂₇NO₁₂
MW	473.43
InChIKey	RJPLGQRRNXUSQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.82
logP	-3.75352
PSA	222.55
MR	103.654
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.86739
PM7_Total_Energy_ev	-6549.12434
PM7_Electronic_Energy_ev	-53925.32128
PM7_Dipole_Debye	4.74164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.544
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	451.33
PM7_COSMO_Volue_cubic_ang	522.54
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	9.544
PM7_Energy_Gap_ev	9.222
PM7_Global_Hardness_ev	4.611
PM7_Global_Softness_ev	0.2168726957276079
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-1.15275
PM7_Electrophilicity_ev	2.6387431142919104
OPENEYE_Name	(2~{S})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile
SMILES	C(#N)C(c1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2
InChI_3D	1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
AuxInfo	1/0/N:2,3,4,5,1,18,19,6,7,20,14,15,10,11,8,9,12,13,16,17,21,30,31,26,27,24,25,28,29,32,33,22,23/E:(1,2)(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s6;t1;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s18;s19;s7s16;s17s20;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;s30;s31;/rC:4.9956,4.1074,0;3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;;8.7715,4.042,0;-.8675,.4975,0;8.4396,4.9853,0;.8675,.4975,0;8.1249,3.2791,0;-.8675,1.5027,0;7.4511,5.1677,0;.8675,1.5027,0;7.1364,3.4614,0;-1.4725,3.1448,0;5.946,6.0605,0;5.1654,3.1219,0;4.8259,5.0929,0;0,2.0104,0;6.7944,4.4066,0;1.1236,-1.3417,0;9.8871,2.6937,0;-1.4629,-1.1481,0;10.1659,5.2723,0;1.8525,.6702,0;7.515,1.6388,0;-1.8182,4.0831,0;5.0859,6.5707,0;1.2132,2.441,0;6.1509,3.2917,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;9.2067,4.2881,0;-1.36,.5838,0;8.444,5.4853,0;1.0376,.0273,0;8.5564,3.0265,0;-1.3597,1.4149,0;7.6267,5.6358,0;1.3597,1.4149,0;7.1334,2.9615,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.2011,6.4905,0;5.6909,5.6305,0;5.2503,2.6292,0;.9521,-1.8113,0;10.3801,2.7771,0;-1.9551,-1.2359,0;10.3415,5.7404,0;2.1735,.2869,0;7.8338,1.2536,0;-2.311,4.168,0;5.0918,7.0706,0;
Duplicates	ChEBI8525
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8525.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8525.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8525.sdf