CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6628_t0 (2955)

Formula C₁₃H₂₄N₂O₁₁

MW 384.34

InChIKey DQCANINXHQSIAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.02

logP -3.7694

PSA 203.25

MR 78.3303

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.76128

PM7_Total_Energy_ev -5538.4662

PM7_Electronic_Energy_ev -43705.98969

PM7_Dipole_Debye 3.01522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.124

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 353.68

PM7_COSMO_Volue_cubic_ang 427.37

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 10.124

PM7_Energy_Gap_ev 10.001

PM7_Global_Hardness_ev 5.0005

PM7_Global_Softness_ev 0.1999800019998

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -1.250125

PM7_Electrophilicity_ev 2.6247627487251273

OPENEYE_Name (~{Z})-methyl-oxido-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethylimino]ammonium

SMILES C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCN=[N+](C)[O-])O)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OC/N=[N](O)/C

InChI 1/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3

InChI_3D 1S/C13H25N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3,(H,14,22)/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1

AuxInfo 1/0/N:11,1,12,13,2,8,3,5,4,6,7,9,10,14,15,19,20,22,21,23,24,16,17,25,26,18/CRV:15.5/rA:50cCCCCCCCCCCCCCNN+O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;s5;s6;s7;;s8;;s13;s11w14;s15;s1s9;s8s10;s2;s3;s4;s5;s6;s7;s9s12;s10s13;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8369,6.1393,0;1.1743,5.198,0;.8675,.4975,0;1.479,6.906,0;2.1639,5.0215,0;.8675,1.5027,0;2.4686,6.7295,0;7.0507,6.6671,0;1.5589,3.3794,0;4.4375,7.0807,0;5.422,7.2563,0;6.0663,6.4915,0;5.7261,5.5511,0;0,2.0104,0;2.8161,5.7864,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-.2866,7.481,0;-.5502,4.9008,0;2.5912,.7997,0;2.0792,8.5499,0;1.2132,2.441,0;3.453,6.9051,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;.4031,5.8906,0;1.1729,4.698,0;1.0376,.0273,0;1.046,7.156,0;2.5955,4.7689,0;1.3597,1.4149,0;2.4686,7.2295,0;7.1385,6.1749,0;6.9629,7.1593,0;7.543,6.7549,0;2.0281,3.2065,0;1.0898,3.5522,0;4.3497,7.5729,0;4.5253,6.5885,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-.7791,7.3947,0;-.7231,4.4316,0;2.9122,.4164,0;1.7582,8.9332,0;

Duplicates ChEBI6628_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6628_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6628_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6628_t0.sdf

Formula	C₁₃H₂₄N₂O₁₁
MW	384.34
InChIKey	DQCANINXHQSIAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.02
logP	-3.7694
PSA	203.25
MR	78.3303
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.76128
PM7_Total_Energy_ev	-5538.4662
PM7_Electronic_Energy_ev	-43705.98969
PM7_Dipole_Debye	3.01522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.124
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	353.68
PM7_COSMO_Volue_cubic_ang	427.37
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	10.124
PM7_Energy_Gap_ev	10.001
PM7_Global_Hardness_ev	5.0005
PM7_Global_Softness_ev	0.1999800019998
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-1.250125
PM7_Electrophilicity_ev	2.6247627487251273
OPENEYE_Name	(~{Z})-methyl-oxido-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethylimino]ammonium
SMILES	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCN=[N+](C)[O-])O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OC/N=[N](O)/C
InChI	1/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3
InChI_3D	1S/C13H25N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3,(H,14,22)/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1
AuxInfo	1/0/N:11,1,12,13,2,8,3,5,4,6,7,9,10,14,15,19,20,22,21,23,24,16,17,25,26,18/CRV:15.5/rA:50cCCCCCCCCCCCCCNN+O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;s5;s6;s7;;s8;;s13;s11w14;s15;s1s9;s8s10;s2;s3;s4;s5;s6;s7;s9s12;s10s13;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;s24;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8369,6.1393,0;1.1743,5.198,0;.8675,.4975,0;1.479,6.906,0;2.1639,5.0215,0;.8675,1.5027,0;2.4686,6.7295,0;7.0507,6.6671,0;1.5589,3.3794,0;4.4375,7.0807,0;5.422,7.2563,0;6.0663,6.4915,0;5.7261,5.5511,0;0,2.0104,0;2.8161,5.7864,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-.2866,7.481,0;-.5502,4.9008,0;2.5912,.7997,0;2.0792,8.5499,0;1.2132,2.441,0;3.453,6.9051,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;.4031,5.8906,0;1.1729,4.698,0;1.0376,.0273,0;1.046,7.156,0;2.5955,4.7689,0;1.3597,1.4149,0;2.4686,7.2295,0;7.1385,6.1749,0;6.9629,7.1593,0;7.543,6.7549,0;2.0281,3.2065,0;1.0898,3.5522,0;4.3497,7.5729,0;4.5253,6.5885,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-.7791,7.3947,0;-.7231,4.4316,0;2.9122,.4164,0;1.7582,8.9332,0;
Duplicates	ChEBI6628_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6628_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6628_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6628_t0.sdf