CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30996_p7 (9037)

Formula C₁₂H₂₆N₂O₉

MW 342.35

InChIKey VUALREFPJJODHZ-GCSCNNTPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5

logP -7.0554

PSA 212.19

MR 74.955

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.72027

PM7_Total_Energy_ev -4839.14453

PM7_Electronic_Energy_ev -39072.61844

PM7_Dipole_Debye 5.22657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.198

PM7_LUMO_Energy_ev -6.323

PM7_COSMO_Area_square_ang 314.45

PM7_COSMO_Volue_cubic_ang 394.15

PM7_Electron_Affinity_ev 6.323

PM7_Ionization_Energy_ev 16.198

PM7_Energy_Gap_ev 9.875

PM7_Global_Hardness_ev 4.9375

PM7_Global_Softness_ev 0.20253164556962025

PM7_Chemical_Potential_ev -11.2605

PM7_Electronigativity_ev 11.2605

PM7_Back_Donation_Energy_ev -1.234375

PM7_Electrophilicity_ev 12.840390911392404

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(1~{S},2~{R},3~{R})-3-azaniumyl-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]ammonium

SMILES C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)[NH3+])O)[NH3+]

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@H](C=O)[NH3+])O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1[NH3+])O)O)O

InChI 1/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/p+2/fC12H26N2O9/h13-14H/q+2

InChI_3D 1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/p+2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1

AuxInfo 1/1/N:1,8,7,9,10,5,2,11,4,3,12,6,14,13,15,20,19,21,22,18,17,16,23/F:m/rA:49cCCCCCCCCCCCCN+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;;s1;s8;s9;s10s11;s2;s9;d1;s5s6;s3;s4;s7;s8;s10;s11;s6s12;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s13;s14;/rC:-4.5592,.8443,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-3.9259,2.9888,0;-4.3837,-.1402,0;-3.7504,2.0043,0;-3.3992,.0354,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;-5.3681,-.3158,0;-5.4996,1.1844,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-4.1015,3.9732,0;-2.7659,2.1799,0;-3.2236,-.9491,0;-2.5903,1.1954,0;-4.1769,1.1664,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.4182,2.901,0;-3.4337,3.0766,0;-4.2959,-.6324,0;-4.2426,1.9165,0;-2.907,.1232,0;-4.067,.932,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-5.4559,.1764,0;-5.2803,-.808,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-4.5717,4.1433,0;-2.5958,2.6501,0;-3.606,-1.2712,0;-1.933,-.978,0;-5.8604,-.4036,0;

Duplicates ChEBI30996_p7;ChEBI50678_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p7.sdf

Formula	C₁₂H₂₆N₂O₉
MW	342.35
InChIKey	VUALREFPJJODHZ-GCSCNNTPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5
logP	-7.0554
PSA	212.19
MR	74.955
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.72027
PM7_Total_Energy_ev	-4839.14453
PM7_Electronic_Energy_ev	-39072.61844
PM7_Dipole_Debye	5.22657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.198
PM7_LUMO_Energy_ev	-6.323
PM7_COSMO_Area_square_ang	314.45
PM7_COSMO_Volue_cubic_ang	394.15
PM7_Electron_Affinity_ev	6.323
PM7_Ionization_Energy_ev	16.198
PM7_Energy_Gap_ev	9.875
PM7_Global_Hardness_ev	4.9375
PM7_Global_Softness_ev	0.20253164556962025
PM7_Chemical_Potential_ev	-11.2605
PM7_Electronigativity_ev	11.2605
PM7_Back_Donation_Energy_ev	-1.234375
PM7_Electrophilicity_ev	12.840390911392404
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(1~{S},2~{R},3~{R})-3-azaniumyl-1-[(1~{R})-1,2-dihydroxyethyl]-2-hydroxy-4-oxo-butoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]ammonium
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)[NH3+])O)[NH3+]
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)[NH3+])O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1[NH3+])O)O)O
InChI	1/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/p+2/fC12H26N2O9/h13-14H/q+2
InChI_3D	1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/p+2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
AuxInfo	1/1/N:1,8,7,9,10,5,2,11,4,3,12,6,14,13,15,20,19,21,22,18,17,16,23/F:m/rA:49cCCCCCCCCCCCCN+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;;s1;s8;s9;s10s11;s2;s9;d1;s5s6;s3;s4;s7;s8;s10;s11;s6s12;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s13;s14;/rC:-4.5592,.8443,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-3.9259,2.9888,0;-4.3837,-.1402,0;-3.7504,2.0043,0;-3.3992,.0354,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;-5.3681,-.3158,0;-5.4996,1.1844,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-4.1015,3.9732,0;-2.7659,2.1799,0;-3.2236,-.9491,0;-2.5903,1.1954,0;-4.1769,1.1664,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.4182,2.901,0;-3.4337,3.0766,0;-4.2959,-.6324,0;-4.2426,1.9165,0;-2.907,.1232,0;-4.067,.932,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-5.4559,.1764,0;-5.2803,-.808,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-4.5717,4.1433,0;-2.5958,2.6501,0;-3.606,-1.2712,0;-1.933,-.978,0;-5.8604,-.4036,0;
Duplicates	ChEBI30996_p7;ChEBI50678_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p7.sdf