CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6483 (2853)

Formula C₁₆H₂₇NO₁₁

MW 409.39

InChIKey FERSMFQBWVBKQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

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 -3.18

logP -4.07072

PSA 202.32

MR 87.0576

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.32942

PM7_Total_Energy_ev -5763.35782

PM7_Electronic_Energy_ev -46832.48108

PM7_Dipole_Debye 2.36378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.563

PM7_LUMO_Energy_ev 0.301

PM7_COSMO_Area_square_ang 391.54

PM7_COSMO_Volue_cubic_ang 470.45

PM7_Electron_Affinity_ev -0.301

PM7_Ionization_Energy_ev 10.563

PM7_Energy_Gap_ev 10.864

PM7_Global_Hardness_ev 5.432

PM7_Global_Softness_ev 0.18409425625920472

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -1.358

PM7_Electrophilicity_ev 2.42333956185567

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

SMILES C(#N)C(C)(C)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O

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

InChI 1/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3

InChI_3D 1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:12,13,14,15,1,8,9,4,5,2,3,6,7,10,11,16,17,26,22,23,20,21,24,25,27,18,19,28/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s8;s9;s1s12s13;t1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s14;s10s15;s11s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s26;/rC: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;2.5422,8.6988,0;.9975,7.4283,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.7698,8.0635,0;.4994,9.6082,0;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;-1.8182,4.0831,0;1.2132,2.441,0;2.4051,7.2912,0;-.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;2.2246,9.0849,0;2.8598,8.3126,0;2.9283,9.0164,0;1.3151,7.0422,0;.6799,7.8145,0;.6113,7.1107,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.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;-2.311,4.168,0;

Duplicates ChEBI6483

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6483.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6483.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6483.sdf

Formula	C₁₆H₂₇NO₁₁
MW	409.39
InChIKey	FERSMFQBWVBKQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
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	-3.18
logP	-4.07072
PSA	202.32
MR	87.0576
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.32942
PM7_Total_Energy_ev	-5763.35782
PM7_Electronic_Energy_ev	-46832.48108
PM7_Dipole_Debye	2.36378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.563
PM7_LUMO_Energy_ev	0.301
PM7_COSMO_Area_square_ang	391.54
PM7_COSMO_Volue_cubic_ang	470.45
PM7_Electron_Affinity_ev	-0.301
PM7_Ionization_Energy_ev	10.563
PM7_Energy_Gap_ev	10.864
PM7_Global_Hardness_ev	5.432
PM7_Global_Softness_ev	0.18409425625920472
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-1.358
PM7_Electrophilicity_ev	2.42333956185567
OPENEYE_Name	2-methyl-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propanenitrile
SMILES	C(#N)C(C)(C)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3
InChI_3D	1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:12,13,14,15,1,8,9,4,5,2,3,6,7,10,11,16,17,26,22,23,20,21,24,25,27,18,19,28/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s8;s9;s1s12s13;t1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s14;s10s15;s11s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s20;s21;s22;s23;s24;s25;s26;/rC: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;2.5422,8.6988,0;.9975,7.4283,0;-1.4725,3.1448,0;1.5589,3.3794,0;1.7698,8.0635,0;.4994,9.6082,0;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;-1.8182,4.0831,0;1.2132,2.441,0;2.4051,7.2912,0;-.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;2.2246,9.0849,0;2.8598,8.3126,0;2.9283,9.0164,0;1.3151,7.0422,0;.6799,7.8145,0;.6113,7.1107,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.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;-2.311,4.168,0;
Duplicates	ChEBI6483
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6483.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6483.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6483.sdf