CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24109_p7 (7448)

Formula C₁₂H₂₅N₂O₇

MW 309.34

InChIKey BFSYFTQDGRDJNV-NIZAKRDSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.43

logP -4.9407

PSA 179.54

MR 74.4415

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.68393

PM7_Total_Energy_ev -4244.63751

PM7_Electronic_Energy_ev -30318.41258

PM7_Dipole_Debye 19.50236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.646

PM7_LUMO_Energy_ev -3.258

PM7_COSMO_Area_square_ang 326.76

PM7_COSMO_Volue_cubic_ang 366.68

PM7_Electron_Affinity_ev 3.258

PM7_Ionization_Energy_ev 12.646

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -7.952

PM7_Electronigativity_ev 7.952

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 6.735652322113336

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrahydroxy-2-oxo-hexyl]ammonio]hexanoate

SMILES C(=O)(C[NH2+]CCCCC(C(=O)[O-])[NH3+])C(C(C(CO)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H](C(=O)C[NH2+]CCCC[C@@H](C(=O)O)[NH3+])O)O)O

InChI 1/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/fC12H25N2O7/h13-14H/q+1

InChI_3D 1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+2/t7-,9+,10+,11+/m0/s1

AuxInfo 1/1/N:4,5,6,7,3,8,10,1,11,9,12,2,13,14,18,15,20,19,21,16,17/E:(20,21)/F:m/E:m/rA:46cCCCCCCCCCCCCN+N+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;;s1;s2s6;s8;s9s11;s10;s3s7;d1;d2;s2;s8;s9;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s18;s19;s20;s21;s13;s14;/rC:;-2.634,-6.5622,0;-.5,-.866,0;-2.5,-4.3301,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-2,3.4641,0;-.5,.866,0;-3.5,-6.0622,0;-1.5,2.5981,0;-1,1.7321,0;-4,-6.9282,0;-1,-1.7321,0;1,0,0;-1.7679,-6.0622,0;-2.634,-7.5622,0;-2.5,4.3301,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.933,-.616,0;-.067,-1.116,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-3.933,-5.8122,0;-1.933,2.3481,0;-.567,1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.433,-1.4821,0;-3,4.3301,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-4.25,-7.3612,0;-.567,-1.9821,0;

Duplicates ChEBI24109_p7;ChEBI61393;ChEBI61403;ChEBI61425_p7;ChEBI63523_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p7.sdf

Formula	C₁₂H₂₅N₂O₇
MW	309.34
InChIKey	BFSYFTQDGRDJNV-NIZAKRDSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.43
logP	-4.9407
PSA	179.54
MR	74.4415
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.68393
PM7_Total_Energy_ev	-4244.63751
PM7_Electronic_Energy_ev	-30318.41258
PM7_Dipole_Debye	19.50236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.646
PM7_LUMO_Energy_ev	-3.258
PM7_COSMO_Area_square_ang	326.76
PM7_COSMO_Volue_cubic_ang	366.68
PM7_Electron_Affinity_ev	3.258
PM7_Ionization_Energy_ev	12.646
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-7.952
PM7_Electronigativity_ev	7.952
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	6.735652322113336
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrahydroxy-2-oxo-hexyl]ammonio]hexanoate
SMILES	C(=O)(C[NH2+]CCCCC(C(=O)[O-])[NH3+])C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H](C(=O)C[NH2+]CCCC[C@@H](C(=O)O)[NH3+])O)O)O
InChI	1/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/fC12H25N2O7/h13-14H/q+1
InChI_3D	1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+2/t7-,9+,10+,11+/m0/s1
AuxInfo	1/1/N:4,5,6,7,3,8,10,1,11,9,12,2,13,14,18,15,20,19,21,16,17/E:(20,21)/F:m/E:m/rA:46cCCCCCCCCCCCCN+N+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;;s1;s2s6;s8;s9s11;s10;s3s7;d1;d2;s2;s8;s9;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s18;s19;s20;s21;s13;s14;/rC:;-2.634,-6.5622,0;-.5,-.866,0;-2.5,-4.3301,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-2,3.4641,0;-.5,.866,0;-3.5,-6.0622,0;-1.5,2.5981,0;-1,1.7321,0;-4,-6.9282,0;-1,-1.7321,0;1,0,0;-1.7679,-6.0622,0;-2.634,-7.5622,0;-2.5,4.3301,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.933,-.616,0;-.067,-1.116,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-3.933,-5.8122,0;-1.933,2.3481,0;-.567,1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.433,-1.4821,0;-3,4.3301,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-4.25,-7.3612,0;-.567,-1.9821,0;
Duplicates	ChEBI24109_p7;ChEBI61393;ChEBI61403;ChEBI61425_p7;ChEBI63523_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p7.sdf