CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50675_s0_p0 (14479)

Formula C₁₂H₂₄N₂O₉

MW 340.33

InChIKey QLTSDROPCWIKKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.55

logP -4.0638

PSA 201.11

MR 71.2106

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.1519

PM7_Total_Energy_ev -4827.30466

PM7_Electronic_Energy_ev -36963.58219

PM7_Dipole_Debye 6.58806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev 0.408

PM7_COSMO_Area_square_ang 321.99

PM7_COSMO_Volue_cubic_ang 378.44

PM7_Electron_Affinity_ev -0.408

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 10.034

PM7_Global_Hardness_ev 5.017

PM7_Global_Softness_ev 0.19932230416583616

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.25425

PM7_Electrophilicity_ev 2.117089994020331

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

SMILES C1(C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)N)O)N

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

InChI 1/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2

InChI_3D 1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1

AuxInfo 1/0/N:11,12,7,8,1,2,5,4,3,6,9,10,13,14,21,22,19,18,17,20,16,15,23/rA:47cCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s3;s5;s6;s1;s2;s7;s8;s1;s2;s7s10;s8s9;s3;s4;s5;s9;s11;s12;s6s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;4.312,.0967,0;;5.178,-.4033,0;6.047,.0916,0;.8675,.4975,0;6.0499,1.0968,0;.8675,1.5027,0;-.8675,1.5027,0;4.3149,1.1019,0;6.6597,2.7372,0;1.4725,3.1448,0;-1.4629,-1.1481,0;3.7118,-1.5471,0;5.1839,1.6071,0;0,2.0104,0;.642,-.7667,0;6.2976,-1.7483,0;7.7715,.3888,0;-2.5903,1.1954,0;7.0082,3.6745,0;1.8182,4.0831,0;2.5912,.7997,0;-1.36,.5838,0;3.8197,.1845,0;-.321,-.3833,0;4.8559,-.7857,0;6.2157,-.379,0;1.0376,.0273,0;6.5419,1.0076,0;1.3597,1.4149,0;-1.0404,1.9719,0;4.1434,1.5716,0;6.1911,2.9114,0;7.1284,2.5629,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;3.2193,-1.6335,0;4.0328,-1.9305,0;.4706,-1.2363,0;6.1248,-2.2174,0;8.0914,.0045,0;-2.9125,1.5778,0;6.6894,4.0597,0;1.4983,4.4674,0;

Duplicates ChEBI50675_s0_p0;ChEBI50676_p0;ChEBI50677_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50675_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50675_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50675_s0_p0.sdf

Formula	C₁₂H₂₄N₂O₉
MW	340.33
InChIKey	QLTSDROPCWIKKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.55
logP	-4.0638
PSA	201.11
MR	71.2106
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.1519
PM7_Total_Energy_ev	-4827.30466
PM7_Electronic_Energy_ev	-36963.58219
PM7_Dipole_Debye	6.58806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	0.408
PM7_COSMO_Area_square_ang	321.99
PM7_COSMO_Volue_cubic_ang	378.44
PM7_Electron_Affinity_ev	-0.408
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	10.034
PM7_Global_Hardness_ev	5.017
PM7_Global_Softness_ev	0.19932230416583616
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.25425
PM7_Electrophilicity_ev	2.117089994020331
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R},6~{S})-5-amino-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-amino-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-2-(hydroxymethyl)tetrahydropyran-3,4-diol
SMILES	C1(C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)N)O)N
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)O)N
InChI	1/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2
InChI_3D	1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1
AuxInfo	1/0/N:11,12,7,8,1,2,5,4,3,6,9,10,13,14,21,22,19,18,17,20,16,15,23/rA:47cCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s3;s5;s6;s1;s2;s7;s8;s1;s2;s7s10;s8s9;s3;s4;s5;s9;s11;s12;s6s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;4.312,.0967,0;;5.178,-.4033,0;6.047,.0916,0;.8675,.4975,0;6.0499,1.0968,0;.8675,1.5027,0;-.8675,1.5027,0;4.3149,1.1019,0;6.6597,2.7372,0;1.4725,3.1448,0;-1.4629,-1.1481,0;3.7118,-1.5471,0;5.1839,1.6071,0;0,2.0104,0;.642,-.7667,0;6.2976,-1.7483,0;7.7715,.3888,0;-2.5903,1.1954,0;7.0082,3.6745,0;1.8182,4.0831,0;2.5912,.7997,0;-1.36,.5838,0;3.8197,.1845,0;-.321,-.3833,0;4.8559,-.7857,0;6.2157,-.379,0;1.0376,.0273,0;6.5419,1.0076,0;1.3597,1.4149,0;-1.0404,1.9719,0;4.1434,1.5716,0;6.1911,2.9114,0;7.1284,2.5629,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;3.2193,-1.6335,0;4.0328,-1.9305,0;.4706,-1.2363,0;6.1248,-2.2174,0;8.0914,.0045,0;-2.9125,1.5778,0;6.6894,4.0597,0;1.4983,4.4674,0;
Duplicates	ChEBI50675_s0_p0;ChEBI50676_p0;ChEBI50677_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50675_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50675_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50675_s0_p0.sdf