CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180884_s0_p7 (96669)

Formula C₁₀H₁₄N₃O₈

MW 304.24

InChIKey XFTWUNOVBCHBJR-LLJWVXFZNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -11.92

logP -2.9764

PSA 203.86

MR 66.8397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.36472

PM7_Total_Energy_ev -4338.32406

PM7_Electronic_Energy_ev -28331.5629

PM7_Dipole_Debye 6.23365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.451

PM7_LUMO_Energy_ev 9.323

PM7_COSMO_Area_square_ang 289.83

PM7_COSMO_Volue_cubic_ang 333.65

PM7_Electron_Affinity_ev -9.323

PM7_Ionization_Energy_ev 0.451

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev 4.436

PM7_Electronigativity_ev -4.436

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.0133104153877635

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-amino-2-carboxylato-ethyl]ammonio]-2-carboxylato-ethyl]amino]butanedioate

SMILES C(=O)(CC(C(=O)[O-])NCC(C(=O)[O-])[NH2+]CC(C(=O)[O-])N)[O-]

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)NC[C@@H](C(=O)O)[NH2+]C[C@H](C(=O)O)N

InChI 1/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/p-3/fC10H14N3O8/h12H/q-3

InChI_3D 1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/p+1/t4-,5+,6+/m1/s1

AuxInfo 1/1/N:5,6,7,9,8,10,1,3,2,4,11,13,12,14,18,16,20,15,19,17,21/E:(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:35cCCCCCCCCCCNNN+OOOOO-O-O-O-HHHHHHHHHHHHHH/rB:;;;s1;;;s2s5;s3s6;s4s7;s9;s7s8;s6s10;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s13;s13;/rC:;-.134,-2.2321,0;-6.5,-1.5981,0;-3.5,-3.5981,0;-.5,-.866,0;-5.5,-2.5981,0;-2.5,-2.5981,0;-1,-1.7321,0;-6.5,-2.5981,0;-3.5,-2.5981,0;-7.5,-2.5981,0;-1.5,-2.5981,0;-4.5,-2.5981,0;1,0,0;-.134,-3.2321,0;-7.366,-1.0981,0;-2.634,-4.0981,0;-.5,.866,0;.7321,-1.7321,0;-5.634,-1.0981,0;-4.366,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-5.5,-3.0981,0;-5.5,-2.0981,0;-2.5,-2.0981,0;-2.5,-3.0981,0;-1.433,-1.4821,0;-6.5,-3.0981,0;-3.5,-2.0981,0;-7.75,-2.1651,0;-7.75,-3.0311,0;-1.25,-3.0311,0;-4.5,-3.0981,0;-4.5,-2.0981,0;

Duplicates ChEBI180884_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p7.sdf

Formula	C₁₀H₁₄N₃O₈
MW	304.24
InChIKey	XFTWUNOVBCHBJR-LLJWVXFZNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-11.92
logP	-2.9764
PSA	203.86
MR	66.8397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.36472
PM7_Total_Energy_ev	-4338.32406
PM7_Electronic_Energy_ev	-28331.5629
PM7_Dipole_Debye	6.23365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.451
PM7_LUMO_Energy_ev	9.323
PM7_COSMO_Area_square_ang	289.83
PM7_COSMO_Volue_cubic_ang	333.65
PM7_Electron_Affinity_ev	-9.323
PM7_Ionization_Energy_ev	0.451
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	4.436
PM7_Electronigativity_ev	-4.436
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.0133104153877635
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-amino-2-carboxylato-ethyl]ammonio]-2-carboxylato-ethyl]amino]butanedioate
SMILES	C(=O)(CC(C(=O)[O-])NCC(C(=O)[O-])[NH2+]CC(C(=O)[O-])N)[O-]
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)NC[C@@H](C(=O)O)[NH2+]C[C@H](C(=O)O)N
InChI	1/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/p-3/fC10H14N3O8/h12H/q-3
InChI_3D	1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/p+1/t4-,5+,6+/m1/s1
AuxInfo	1/1/N:5,6,7,9,8,10,1,3,2,4,11,13,12,14,18,16,20,15,19,17,21/E:(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:35cCCCCCCCCCCNNN+OOOOO-O-O-O-HHHHHHHHHHHHHH/rB:;;;s1;;;s2s5;s3s6;s4s7;s9;s7s8;s6s10;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s13;s13;/rC:;-.134,-2.2321,0;-6.5,-1.5981,0;-3.5,-3.5981,0;-.5,-.866,0;-5.5,-2.5981,0;-2.5,-2.5981,0;-1,-1.7321,0;-6.5,-2.5981,0;-3.5,-2.5981,0;-7.5,-2.5981,0;-1.5,-2.5981,0;-4.5,-2.5981,0;1,0,0;-.134,-3.2321,0;-7.366,-1.0981,0;-2.634,-4.0981,0;-.5,.866,0;.7321,-1.7321,0;-5.634,-1.0981,0;-4.366,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-5.5,-3.0981,0;-5.5,-2.0981,0;-2.5,-2.0981,0;-2.5,-3.0981,0;-1.433,-1.4821,0;-6.5,-3.0981,0;-3.5,-2.0981,0;-7.75,-2.1651,0;-7.75,-3.0311,0;-1.25,-3.0311,0;-4.5,-3.0981,0;-4.5,-2.0981,0;
Duplicates	ChEBI180884_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p7.sdf