CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17279_p7 (6277)

Formula C₁₁H₁₆N₂O₇

MW 288.26

InChIKey GLXUWZBUPATPBR-BUDSLDHPNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.19

logP -1.3231

PSA 168.64

MR 67.2732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.03987

PM7_Total_Energy_ev -4010.74327

PM7_Electronic_Energy_ev -26695.29847

PM7_Dipole_Debye 4.97533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.302

PM7_LUMO_Energy_ev 6.485

PM7_COSMO_Area_square_ang 281.43

PM7_COSMO_Volue_cubic_ang 324.8

PM7_Electron_Affinity_ev -6.485

PM7_Ionization_Energy_ev 3.302

PM7_Energy_Gap_ev 9.787

PM7_Global_Hardness_ev 4.8935

PM7_Global_Softness_ev 0.2043527127822622

PM7_Chemical_Potential_ev 1.5915

PM7_Electronigativity_ev -1.5915

PM7_Back_Donation_Energy_ev -1.223375

PM7_Electrophilicity_ev 0.2587996577092061

OPENEYE_Name (2~{S},6~{S})-2-azaniumyl-6-(3-carboxylatopropanoylamino)heptanedioate

SMILES C(=O)(CCC(=O)[O-])NC(C(=O)[O-])CCCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)O)CCC[C@@H](C(=O)O)[NH3+])CCC(=O)O

InChI 1/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/fC11H16N2O7/h12-13H/q-2

InChI_3D 1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p+1/t6-,7-/m0/s1

AuxInfo 1/1/N:7,8,9,5,6,10,11,1,2,3,4,12,13,14,15,18,16,19,17,20/E:(15,16)(17,18)(19,20)/F:m/E:m/rA:36cCCCCCCCCCCCN+NOOOOO-O-O-HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;s7;s3s8;s4s9;s10;s1s11;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s12;/rC:;-1.5,-2.5981,0;-2.5,4.866,0;-2.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-1.5,2.866,0;-1.5,3.866,0;-1.5,1.866,0;-1.5,4.866,0;-1.5,.866,0;-1.5,5.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-3,4,0;-3,0,0;-1,-3.4641,0;-3,5.7321,0;-3,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2,2.866,0;-1,2.866,0;-1,3.866,0;-2,3.866,0;-2,1.866,0;-1,1.866,0;-1,4.866,0;-1.5,.366,0;-1,5.866,0;-2,5.866,0;-.25,1.299,0;-1.5,6.366,0;

Duplicates ChEBI17279_p7;ChEBI58087;ChEBI165894_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p7.sdf

Formula	C₁₁H₁₆N₂O₇
MW	288.26
InChIKey	GLXUWZBUPATPBR-BUDSLDHPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.19
logP	-1.3231
PSA	168.64
MR	67.2732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.03987
PM7_Total_Energy_ev	-4010.74327
PM7_Electronic_Energy_ev	-26695.29847
PM7_Dipole_Debye	4.97533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.302
PM7_LUMO_Energy_ev	6.485
PM7_COSMO_Area_square_ang	281.43
PM7_COSMO_Volue_cubic_ang	324.8
PM7_Electron_Affinity_ev	-6.485
PM7_Ionization_Energy_ev	3.302
PM7_Energy_Gap_ev	9.787
PM7_Global_Hardness_ev	4.8935
PM7_Global_Softness_ev	0.2043527127822622
PM7_Chemical_Potential_ev	1.5915
PM7_Electronigativity_ev	-1.5915
PM7_Back_Donation_Energy_ev	-1.223375
PM7_Electrophilicity_ev	0.2587996577092061
OPENEYE_Name	(2~{S},6~{S})-2-azaniumyl-6-(3-carboxylatopropanoylamino)heptanedioate
SMILES	C(=O)(CCC(=O)[O-])NC(C(=O)[O-])CCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCC[C@@H](C(=O)O)[NH3+])CCC(=O)O
InChI	1/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/fC11H16N2O7/h12-13H/q-2
InChI_3D	1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p+1/t6-,7-/m0/s1
AuxInfo	1/1/N:7,8,9,5,6,10,11,1,2,3,4,12,13,14,15,18,16,19,17,20/E:(15,16)(17,18)(19,20)/F:m/E:m/rA:36cCCCCCCCCCCCN+NOOOOO-O-O-HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;s7;s3s8;s4s9;s10;s1s11;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s12;/rC:;-1.5,-2.5981,0;-2.5,4.866,0;-2.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-1.5,2.866,0;-1.5,3.866,0;-1.5,1.866,0;-1.5,4.866,0;-1.5,.866,0;-1.5,5.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-3,4,0;-3,0,0;-1,-3.4641,0;-3,5.7321,0;-3,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2,2.866,0;-1,2.866,0;-1,3.866,0;-2,3.866,0;-2,1.866,0;-1,1.866,0;-1,4.866,0;-1.5,.366,0;-1,5.866,0;-2,5.866,0;-.25,1.299,0;-1.5,6.366,0;
Duplicates	ChEBI17279_p7;ChEBI58087;ChEBI165894_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p7.sdf