CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178160_s0 (94307)

Formula C₂₀H₂₇NO₁₁

MW 457.43

InChIKey YGHHWSRCTPQFFC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.93

logP -3.10802

PSA 202.32

MR 101.893

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.38333

PM7_Total_Energy_ev -6253.80143

PM7_Electronic_Energy_ev -56076.9035

PM7_Dipole_Debye 3.68969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 419.05

PM7_COSMO_Volue_cubic_ang 528.21

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 9.697

PM7_Global_Hardness_ev 4.8485

PM7_Global_Softness_ev 0.20624935547076415

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -1.212125

PM7_Electrophilicity_ev 2.696491930493967

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

SMILES C(#N)C(c1ccccc1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H](c2ccccc2)C#N)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2

InChI_3D 1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12-,13+,14+,15+,16+,17+,18-,19-,20-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,1,18,19,7,20,14,15,10,11,8,9,12,13,16,17,21,29,30,26,27,24,25,28,32,22,23,31/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s7;t1;s14s16;s15s17;s8;s9;s10;s11;s12;s18;s19;s13s16;s17s20;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;s30;/rC:4.7327,2.6745,0;5.8813,-.2824,0;4.8958,-.4521,0;6.2325,.654,0;4.255,.3224,0;5.5917,1.4284,0;4.5997,1.2666,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;-1.4725,3.1448,0;5.2829,4.7757,0;3.9622,2.037,0;5.5031,3.312,0;0,2.0104,0;3.5622,4.0728,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;-1.8182,4.0831,0;6.2679,4.603,0;1.2132,2.441,0;3.3247,2.8075,0;6.2001,-.6676,0;4.7222,-.921,0;6.7256,.7367,0;3.7622,.2375,0;5.7674,1.8966,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;3.7307,5.5476,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3693,5.2682,0;5.1966,4.2832,0;3.577,1.7183,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.1735,.2869,0;-2.311,4.168,0;6.5889,4.9864,0;

Duplicates ChEBI178160_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178160_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178160_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178160_s0.sdf

Formula	C₂₀H₂₇NO₁₁
MW	457.43
InChIKey	YGHHWSRCTPQFFC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.93
logP	-3.10802
PSA	202.32
MR	101.893
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.38333
PM7_Total_Energy_ev	-6253.80143
PM7_Electronic_Energy_ev	-56076.9035
PM7_Dipole_Debye	3.68969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	419.05
PM7_COSMO_Volue_cubic_ang	528.21
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	9.697
PM7_Global_Hardness_ev	4.8485
PM7_Global_Softness_ev	0.20624935547076415
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-1.212125
PM7_Electrophilicity_ev	2.696491930493967
OPENEYE_Name	(2~{S})-2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-phenyl-acetonitrile
SMILES	C(#N)C(c1ccccc1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](c2ccccc2)C#N)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2
InChI_3D	1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12-,13+,14+,15+,16+,17+,18-,19-,20-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,1,18,19,7,20,14,15,10,11,8,9,12,13,16,17,21,29,30,26,27,24,25,28,32,22,23,31/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s7;t1;s14s16;s15s17;s8;s9;s10;s11;s12;s18;s19;s13s16;s17s20;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;s30;/rC:4.7327,2.6745,0;5.8813,-.2824,0;4.8958,-.4521,0;6.2325,.654,0;4.255,.3224,0;5.5917,1.4284,0;4.5997,1.2666,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;-1.4725,3.1448,0;5.2829,4.7757,0;3.9622,2.037,0;5.5031,3.312,0;0,2.0104,0;3.5622,4.0728,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;-1.8182,4.0831,0;6.2679,4.603,0;1.2132,2.441,0;3.3247,2.8075,0;6.2001,-.6676,0;4.7222,-.921,0;6.7256,.7367,0;3.7622,.2375,0;5.7674,1.8966,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;3.7307,5.5476,0;1.3597,1.4149,0;2.364,3.1965,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.3693,5.2682,0;5.1966,4.2832,0;3.577,1.7183,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.1735,.2869,0;-2.311,4.168,0;6.5889,4.9864,0;
Duplicates	ChEBI178160_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178160_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178160_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178160_s0.sdf