CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37564_s0_p0 (12119)

Formula C₁₂H₂₄N₂O₈

MW 324.33

InChIKey OWGKYELXGFKIHH-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -6.06

logP -2.2771

PSA 188.72

MR 71.6878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.81215

PM7_Total_Energy_ev -4532.95491

PM7_Electronic_Energy_ev -33441.21076

PM7_Dipole_Debye 4.35912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev 0.625

PM7_COSMO_Area_square_ang 330.55

PM7_COSMO_Volue_cubic_ang 384.67

PM7_Electron_Affinity_ev -0.625

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 10.314

PM7_Global_Hardness_ev 5.157

PM7_Global_Softness_ev 0.19391118867558657

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -1.28925

PM7_Electrophilicity_ev 1.9913732790382006

OPENEYE_Name (2~{S},5~{S})-2,6-diamino-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic acid

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

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

InChI 1/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)/f/h19H

InChI_3D 1S/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)/t5-,6-,7+,8-,9-,10+,12+/m0/s1

AuxInfo 1/1/N:9,8,10,7,12,11,5,3,2,4,1,6,13,14,21,19,18,20,15,17,22,16/E:(19,20)/F:9,8,10,7,12,11,5,3,2,4,1,6,13,14,21,19,18,20,17,15,22,16/rA:46cCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s8;;s1s8;s9s10;s10;s11;d1;s5s6;s1;s2;s3;s4;s7;s6s12;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:4.7197,3.2806,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2132,2.441,0;3.4356,2.688,0;2.4973,3.0337,0;.6206,3.7251,0;4.3739,2.3422,0;1.5589,3.3794,0;-.3178,4.0708,0;5.3123,1.9965,0;5.7051,3.4504,0;0,2.0104,0;4.0799,4.0491,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.6824,2.2682,0;-.744,2.6139,0;3.6085,3.1571,0;3.2628,2.2188,0;2.3244,2.5645,0;2.6701,3.5028,0;.4477,3.2559,0;.7934,4.1943,0;4.2011,1.8731,0;1.7318,3.8486,0;-.702,3.7509,0;-.4026,4.5635,0;5.6966,2.3164,0;5.3972,1.5038,0;4.2527,4.5183,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;

Duplicates ChEBI37564_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p0.sdf

Formula	C₁₂H₂₄N₂O₈
MW	324.33
InChIKey	OWGKYELXGFKIHH-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-6.06
logP	-2.2771
PSA	188.72
MR	71.6878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.81215
PM7_Total_Energy_ev	-4532.95491
PM7_Electronic_Energy_ev	-33441.21076
PM7_Dipole_Debye	4.35912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	0.625
PM7_COSMO_Area_square_ang	330.55
PM7_COSMO_Volue_cubic_ang	384.67
PM7_Electron_Affinity_ev	-0.625
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	10.314
PM7_Global_Hardness_ev	5.157
PM7_Global_Softness_ev	0.19391118867558657
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-1.28925
PM7_Electrophilicity_ev	1.9913732790382006
OPENEYE_Name	(2~{S},5~{S})-2,6-diamino-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic acid
SMILES	C(=O)(C(CCC(CN)OC1C(C(C(C(O1)CO)O)O)O)N)O
Canonical_SMILES	NC[C@@H](O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CC[C@@H](C(=O)O)N
InChI	1/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)/f/h19H
InChI_3D	1S/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)/t5-,6-,7+,8-,9-,10+,12+/m0/s1
AuxInfo	1/1/N:9,8,10,7,12,11,5,3,2,4,1,6,13,14,21,19,18,20,15,17,22,16/E:(19,20)/F:9,8,10,7,12,11,5,3,2,4,1,6,13,14,21,19,18,20,17,15,22,16/rA:46cCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s8;;s1s8;s9s10;s10;s11;d1;s5s6;s1;s2;s3;s4;s7;s6s12;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;/rC:4.7197,3.2806,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2132,2.441,0;3.4356,2.688,0;2.4973,3.0337,0;.6206,3.7251,0;4.3739,2.3422,0;1.5589,3.3794,0;-.3178,4.0708,0;5.3123,1.9965,0;5.7051,3.4504,0;0,2.0104,0;4.0799,4.0491,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.6824,2.2682,0;-.744,2.6139,0;3.6085,3.1571,0;3.2628,2.2188,0;2.3244,2.5645,0;2.6701,3.5028,0;.4477,3.2559,0;.7934,4.1943,0;4.2011,1.8731,0;1.7318,3.8486,0;-.702,3.7509,0;-.4026,4.5635,0;5.6966,2.3164,0;5.3972,1.5038,0;4.2527,4.5183,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;
Duplicates	ChEBI37564_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p0.sdf