CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18317_p0 (6954)

Formula C₉H₁₄N₂O₅

MW 230.22

InChIKey KYVLWJXMCBZDRL-IESWGZRCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.78

logP 0.2491

PSA 129.72

MR 54.6297

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.51054

PM7_Total_Energy_ev -3146.27683

PM7_Electronic_Energy_ev -18066.98954

PM7_Dipole_Debye 10.93005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.379

PM7_LUMO_Energy_ev 6.762

PM7_COSMO_Area_square_ang 261.65

PM7_COSMO_Volue_cubic_ang 277.84

PM7_Electron_Affinity_ev -6.762

PM7_Ionization_Energy_ev 2.379

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev 2.1915

PM7_Electronigativity_ev -2.1915

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 0.525398999015425

OPENEYE_Name (2~{S},6~{S})-2-acetamido-6-amino-heptanedioate

SMILES C(=O)(C)NC(C(=O)[O-])CCCC(C(=O)[O-])N

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

InChI 1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/fC9H14N2O5/h11H/q-2

InChI_3D 1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,8,9,2,3,10,11,14,12,15,13,16/E:(13,14)(15,16)/F:m/E:m/rA:30cCCCCCCCCCNNO-O-OOOHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;s3s7;s8;s1s9;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;/rC:;2.866,4.6962,0;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;0,1.7321,0;2.5,6.0622,0;-.5,.866,0;3.7321,5.1962,0;-1.7321,1.7321,0;1,0,0;2.866,3.6962,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;1.067,4.5801,0;1.933,4.0801,0;.933,2.3481,0;.067,2.8481,0;1.567,5.4462,0;.433,1.4821,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;

Duplicates ChEBI18317_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p0.sdf

Formula	C₉H₁₄N₂O₅
MW	230.22
InChIKey	KYVLWJXMCBZDRL-IESWGZRCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.78
logP	0.2491
PSA	129.72
MR	54.6297
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.51054
PM7_Total_Energy_ev	-3146.27683
PM7_Electronic_Energy_ev	-18066.98954
PM7_Dipole_Debye	10.93005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.379
PM7_LUMO_Energy_ev	6.762
PM7_COSMO_Area_square_ang	261.65
PM7_COSMO_Volue_cubic_ang	277.84
PM7_Electron_Affinity_ev	-6.762
PM7_Ionization_Energy_ev	2.379
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	2.1915
PM7_Electronigativity_ev	-2.1915
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	0.525398999015425
OPENEYE_Name	(2~{S},6~{S})-2-acetamido-6-amino-heptanedioate
SMILES	C(=O)(C)NC(C(=O)[O-])CCCC(C(=O)[O-])N
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CCC[C@@H](C(=O)O)N
InChI	1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/fC9H14N2O5/h11H/q-2
InChI_3D	1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,8,9,2,3,10,11,14,12,15,13,16/E:(13,14)(15,16)/F:m/E:m/rA:30cCCCCCCCCCNNO-O-OOOHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;s3s7;s8;s1s9;s2;s3;d1;d2;d3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;/rC:;2.866,4.6962,0;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;0,1.7321,0;2.5,6.0622,0;-.5,.866,0;3.7321,5.1962,0;-1.7321,1.7321,0;1,0,0;2.866,3.6962,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;1.067,4.5801,0;1.933,4.0801,0;.933,2.3481,0;.067,2.8481,0;1.567,5.4462,0;.433,1.4821,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;
Duplicates	ChEBI18317_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18317_p0.sdf