CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192049_s0 (105741)

Formula C₂₀H₂₇NO₁₀

MW 441.43

InChIKey QSPJUYWAUZTHLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.44

logP -2.08042

PSA 182.09

MR 100.731

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.60594

PM7_Total_Energy_ev -5958.72294

PM7_Electronic_Energy_ev -52003.0855

PM7_Dipole_Debye 5.47411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.973

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 409.27

PM7_COSMO_Volue_cubic_ang 512.2

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 9.973

PM7_Energy_Gap_ev 9.626

PM7_Global_Hardness_ev 4.813

PM7_Global_Softness_ev 0.2077706212341575

PM7_Chemical_Potential_ev -5.16

PM7_Electronigativity_ev 5.16

PM7_Back_Donation_Energy_ev -1.20325

PM7_Electrophilicity_ev 2.766008726366092

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

SMILES C(#N)C(c1ccccc1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O

Canonical_SMILES N#C[C@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3

InChI_3D 1S/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3/t9-,11+,12+,13-,14+,15-,16-,17-,18-,19-,20+/m0/s1

AuxInfo 1/0/N:18,2,3,4,5,6,1,19,14,7,20,15,10,11,8,9,12,13,16,17,21,26,27,24,25,28,29,30,22,31,23/E:(3,4)(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;s16s19;s17s20;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:.9975,7.4283,0;-.1424,10.3886,0;-.4964,9.4533,0;.8436,10.5554,0;.1421,8.6769,0;1.4821,9.779,0;1.1346,8.8359,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.7698,8.0635,0;.2252,6.7931,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;1.2132,2.441,0;2.4051,7.2912,0;-.4601,10.7747,0;-.9898,9.372,0;1.0185,11.0238,0;-.0349,8.2093,0;1.9751,9.8625,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.0281,3.2065,0;1.0898,3.5522,0;2.156,8.3812,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;

Duplicates ChEBI192049_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192049_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192049_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192049_s0.sdf

Formula	C₂₀H₂₇NO₁₀
MW	441.43
InChIKey	QSPJUYWAUZTHLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.44
logP	-2.08042
PSA	182.09
MR	100.731
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.60594
PM7_Total_Energy_ev	-5958.72294
PM7_Electronic_Energy_ev	-52003.0855
PM7_Dipole_Debye	5.47411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.973
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	409.27
PM7_COSMO_Volue_cubic_ang	512.2
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	9.973
PM7_Energy_Gap_ev	9.626
PM7_Global_Hardness_ev	4.813
PM7_Global_Softness_ev	0.2077706212341575
PM7_Chemical_Potential_ev	-5.16
PM7_Electronigativity_ev	5.16
PM7_Back_Donation_Energy_ev	-1.20325
PM7_Electrophilicity_ev	2.766008726366092
OPENEYE_Name	(2~{S})-2-phenyl-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile
SMILES	C(#N)C(c1ccccc1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O
Canonical_SMILES	N#C[C@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3
InChI_3D	1S/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3/t9-,11+,12+,13-,14+,15-,16-,17-,18-,19-,20+/m0/s1
AuxInfo	1/0/N:18,2,3,4,5,6,1,19,14,7,20,15,10,11,8,9,12,13,16,17,21,26,27,24,25,28,29,30,22,31,23/E:(3,4)(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;s16s19;s17s20;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:.9975,7.4283,0;-.1424,10.3886,0;-.4964,9.4533,0;.8436,10.5554,0;.1421,8.6769,0;1.4821,9.779,0;1.1346,8.8359,0;;3.899,5.0112,0;-.8675,.4975,0;3.0315,4.5137,0;.8675,.4975,0;3.9078,6.0112,0;-.8675,1.5027,0;2.1639,5.0215,0;.8675,1.5027,0;3.0403,6.5189,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.7698,8.0635,0;.2252,6.7931,0;0,2.0104,0;2.1639,6.0266,0;1.1236,-1.3417,0;5.6245,5.3032,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.5912,.7997,0;4.5176,7.6515,0;1.2132,2.441,0;2.4051,7.2912,0;-.4601,10.7747,0;-.9898,9.372,0;1.0185,11.0238,0;-.0349,8.2093,0;1.9751,9.8625,0;-.321,-.3833,0;4.0677,4.5405,0;-1.36,.5838,0;2.7082,4.1323,0;1.0376,.0273,0;4.3995,5.9205,0;-1.3597,1.4149,0;1.6717,5.1093,0;1.3597,1.4149,0;3.3647,6.8994,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.0281,3.2065,0;1.0898,3.5522,0;2.156,8.3812,0;.9521,-1.8113,0;5.9432,4.918,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.9122,.4164,0;5.0106,7.7349,0;
Duplicates	ChEBI192049_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192049_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192049_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192049_s0.sdf