CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7506 (3350)

Formula C₁₇H₂₉NO₁₁

MW 423.42

InChIKey WOSYVGNDRYBQCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 59

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 -2.68

logP -3.68062

PSA 202.32

MR 91.8646

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.94368

PM7_Total_Energy_ev -5913.21932

PM7_Electronic_Energy_ev -49874.18997

PM7_Dipole_Debye 5.01661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev 0.457

PM7_COSMO_Area_square_ang 403.86

PM7_COSMO_Volue_cubic_ang 478.72

PM7_Electron_Affinity_ev -0.457

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 10.557

PM7_Global_Hardness_ev 5.2785

PM7_Global_Softness_ev 0.1894477597802406

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.319625

PM7_Electrophilicity_ev 2.202032987591172

OPENEYE_Name (2~{R})-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-butanenitrile

SMILES C(#N)C(C)(CC)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](O[C@@](C#N)(CC)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3

InChI_3D 1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1

AuxInfo 1/0/N:12,13,16,14,15,1,8,9,4,5,2,3,6,7,10,11,17,18,27,23,24,21,22,25,26,28,19,20,29/rA:58cCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s8;s9;s12;s1s13s16;t1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s14;s10s15;s11s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s27;/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;.2252,6.7931,0;2.5422,8.6988,0;-1.4725,3.1448,0;1.5589,3.3794,0;.9975,7.4283,0;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;.5428,6.4069,0;-.0924,7.1793,0;-.161,6.4755,0;2.2246,9.0849,0;2.8598,8.3126,0;2.9283,9.0164,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.6799,7.8145,0;1.3151,7.0422,0;.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 ChEBI7506

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7506.sdf

Formula	C₁₇H₂₉NO₁₁
MW	423.42
InChIKey	WOSYVGNDRYBQCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	59
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	-2.68
logP	-3.68062
PSA	202.32
MR	91.8646
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.94368
PM7_Total_Energy_ev	-5913.21932
PM7_Electronic_Energy_ev	-49874.18997
PM7_Dipole_Debye	5.01661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	0.457
PM7_COSMO_Area_square_ang	403.86
PM7_COSMO_Volue_cubic_ang	478.72
PM7_Electron_Affinity_ev	-0.457
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	10.557
PM7_Global_Hardness_ev	5.2785
PM7_Global_Softness_ev	0.1894477597802406
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.319625
PM7_Electrophilicity_ev	2.202032987591172
OPENEYE_Name	(2~{R})-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-butanenitrile
SMILES	C(#N)C(C)(CC)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](O[C@@](C#N)(CC)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3
InChI_3D	1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1
AuxInfo	1/0/N:12,13,16,14,15,1,8,9,4,5,2,3,6,7,10,11,17,18,27,23,24,21,22,25,26,28,19,20,29/rA:58cCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;;;s8;s9;s12;s1s13s16;t1;s8s10;s9s11;s2;s3;s4;s5;s6;s7;s14;s10s15;s11s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s27;/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;.2252,6.7931,0;2.5422,8.6988,0;-1.4725,3.1448,0;1.5589,3.3794,0;.9975,7.4283,0;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;.5428,6.4069,0;-.0924,7.1793,0;-.161,6.4755,0;2.2246,9.0849,0;2.8598,8.3126,0;2.9283,9.0164,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;.6799,7.8145,0;1.3151,7.0422,0;.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	ChEBI7506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7506.sdf