CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30996_p0 (9036)

Formula C₁₂H₂₄N₂O₉

MW 340.33

InChIKey VUALREFPJJODHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5

logP -4.2212

PSA 208.95

MR 72.4396

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.67122

PM7_Total_Energy_ev -4827.50543

PM7_Electronic_Energy_ev -38310.86471

PM7_Dipole_Debye 3.63031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 306.6

PM7_COSMO_Volue_cubic_ang 382.38

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 10.094

PM7_Global_Hardness_ev 5.047

PM7_Global_Softness_ev 0.19813750743015654

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -1.26175

PM7_Electrophilicity_ev 2.2645097087378643

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-amino-4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5,6-trihydroxy-hexanal

SMILES C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)N)O)N

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

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/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1

AuxInfo 1/0/N:1,8,7,9,10,5,2,11,4,3,12,6,14,13,15,20,19,21,22,18,17,16,23/rA:47cCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.048,-1.9336,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-3.9259,2.9888,0;-3.2236,-.9491,0;-3.7504,2.0043,0;-3.3992,.0354,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;-4.2081,-1.1247,0;-3.8128,-2.5778,0;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;-4.3837,-.1402,0;-2.5903,1.1954,0;-2.5778,-2.1036,0;-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;-2.7314,-.8613,0;-4.2426,1.9165,0;-2.907,.1232,0;-4.067,.932,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-4.3782,-1.5949,0;-4.5302,-.7423,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-4.5717,4.1433,0;-2.5958,2.6501,0;-4.7058,.2422,0;

Duplicates ChEBI30996_p0;ChEBI50678_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p0.sdf

Formula	C₁₂H₂₄N₂O₉
MW	340.33
InChIKey	VUALREFPJJODHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5
logP	-4.2212
PSA	208.95
MR	72.4396
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.67122
PM7_Total_Energy_ev	-4827.50543
PM7_Electronic_Energy_ev	-38310.86471
PM7_Dipole_Debye	3.63031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	306.6
PM7_COSMO_Volue_cubic_ang	382.38
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	10.094
PM7_Global_Hardness_ev	5.047
PM7_Global_Softness_ev	0.19813750743015654
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-1.26175
PM7_Electrophilicity_ev	2.2645097087378643
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-amino-4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5,6-trihydroxy-hexanal
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)N)O)N
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)N)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1N)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
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/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
AuxInfo	1/0/N:1,8,7,9,10,5,2,11,4,3,12,6,14,13,15,20,19,21,22,18,17,16,23/rA:47cCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.048,-1.9336,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-3.9259,2.9888,0;-3.2236,-.9491,0;-3.7504,2.0043,0;-3.3992,.0354,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;-4.2081,-1.1247,0;-3.8128,-2.5778,0;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;-4.3837,-.1402,0;-2.5903,1.1954,0;-2.5778,-2.1036,0;-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;-2.7314,-.8613,0;-4.2426,1.9165,0;-2.907,.1232,0;-4.067,.932,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;-4.3782,-1.5949,0;-4.5302,-.7423,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-4.5717,4.1433,0;-2.5958,2.6501,0;-4.7058,.2422,0;
Duplicates	ChEBI30996_p0;ChEBI50678_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30996_p0.sdf