CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37564_s0_p7 (12120)

Formula C₁₂H₂₅N₂O₈

MW 325.34

InChIKey OWGKYELXGFKIHH-XZOUSITCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.35

logP -5.1113

PSA 191.96

MR 74.2032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.49787

PM7_Total_Energy_ev -4539.07883

PM7_Electronic_Energy_ev -33478.28258

PM7_Dipole_Debye 2.95228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.131

PM7_LUMO_Energy_ev -3.567

PM7_COSMO_Area_square_ang 333.82

PM7_COSMO_Volue_cubic_ang 377.58

PM7_Electron_Affinity_ev 3.567

PM7_Ionization_Energy_ev 12.131

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -7.849

PM7_Electronigativity_ev 7.849

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 7.193694652031761

OPENEYE_Name (2~{S},5~{S})-2,6-bis(azaniumyl)-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoate

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

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

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)/p+1/fC12H25N2O8/h13-14H/q+1

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)/p+2/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:m/E:m/rA:47cCCCCCCCCCCCCN+N+OOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s13;s14;/rC:-.9104,5.3549,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.3178,4.0708,0;.6206,3.7251,0;2.4973,3.0337,0;-1.2561,4.4165,0;1.5589,3.3794,0;3.4356,2.688,0;-2.1944,4.7622,0;.0751,5.5246,0;0,2.0104,0;-1.5501,6.1234,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;2.3244,2.5645,0;2.6701,3.5028,0;-1.4289,3.9474,0;1.7318,3.8486,0;3.2628,2.2188,0;3.6085,3.1571,0;-2.3673,4.2931,0;-2.0216,5.2314,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.9048,2.5151,0;-2.6636,4.9351,0;

Duplicates ChEBI37564_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p7.sdf

Formula	C₁₂H₂₅N₂O₈
MW	325.34
InChIKey	OWGKYELXGFKIHH-XZOUSITCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.35
logP	-5.1113
PSA	191.96
MR	74.2032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.49787
PM7_Total_Energy_ev	-4539.07883
PM7_Electronic_Energy_ev	-33478.28258
PM7_Dipole_Debye	2.95228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.131
PM7_LUMO_Energy_ev	-3.567
PM7_COSMO_Area_square_ang	333.82
PM7_COSMO_Volue_cubic_ang	377.58
PM7_Electron_Affinity_ev	3.567
PM7_Ionization_Energy_ev	12.131
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-7.849
PM7_Electronigativity_ev	7.849
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	7.193694652031761
OPENEYE_Name	(2~{S},5~{S})-2,6-bis(azaniumyl)-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoate
SMILES	C(=O)(C(CCC(C[NH3+])OC1C(C(C(C(O1)CO)O)O)O)[NH3+])[O-]
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](CC[C@@H](C(=O)O)[NH3+])C[NH3+])[C@@H]([C@H]([C@H]1O)O)O
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)/p+1/fC12H25N2O8/h13-14H/q+1
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)/p+2/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:m/E:m/rA:47cCCCCCCCCCCCCN+N+OOO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s13;s14;/rC:-.9104,5.3549,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.3178,4.0708,0;.6206,3.7251,0;2.4973,3.0337,0;-1.2561,4.4165,0;1.5589,3.3794,0;3.4356,2.688,0;-2.1944,4.7622,0;.0751,5.5246,0;0,2.0104,0;-1.5501,6.1234,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1449,4.54,0;-.4906,3.6016,0;.7934,4.1943,0;.4477,3.2559,0;2.3244,2.5645,0;2.6701,3.5028,0;-1.4289,3.9474,0;1.7318,3.8486,0;3.2628,2.2188,0;3.6085,3.1571,0;-2.3673,4.2931,0;-2.0216,5.2314,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.9048,2.5151,0;-2.6636,4.9351,0;
Duplicates	ChEBI37564_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37564_s0_p7.sdf