CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182406_s0_p0 (97538)

Formula C₉H₁₄N₂O₈

MW 278.22

InChIKey RACKNMPLNJKJHK-MJWGKZGDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -6.91

logP -1.7138

PSA 187.25

MR 57.6013

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.86784

PM7_Total_Energy_ev -4030.86943

PM7_Electronic_Energy_ev -25850.73328

PM7_Dipole_Debye 5.60477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev 0.102

PM7_COSMO_Area_square_ang 263.79

PM7_COSMO_Volue_cubic_ang 306.94

PM7_Electron_Affinity_ev -0.102

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 9.897

PM7_Global_Hardness_ev 4.9485

PM7_Global_Softness_ev 0.2020814388198444

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -1.237125

PM7_Electrophilicity_ev 2.373301227644741

OPENEYE_Name (2~{S})-2-[2-[[(2~{S})-2-amino-2-carboxy-ethyl]amino]-2-oxo-ethyl]-2-hydroxy-butanedioic acid

SMILES C(=O)(CC(C(=O)O)(CC(=O)O)O)NCC(C(=O)O)N

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

InChI 1/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/f/h11,13,15,17H

InChI_3D 1S/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,9-/m0/s1

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,9,10,11,12,13,16,14,17,15,18,19/E:(13,14)(15,16)(17,18)/F:5,6,7,8,1,2,3,4,9,10,11,12,16,13,17,14,18,15,19/rA:33cCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2;;s3s7;s4s5s6;s8;s1s7;d1;d2;d3;d4;s2;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s16;s17;s18;s19;/rC:;-2,-3.4641,0;-.366,3.0981,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;0,1.7321,0;.5,2.5981,0;-1,-1.7321,0;1,3.4641,0;-.5,.866,0;1,0,0;-3,-3.4641,0;-.366,4.0981,0;-1.866,-.2321,0;-1.5,-4.3301,0;-1.2321,2.5981,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.433,1.4821,0;-.433,1.9821,0;.933,2.3481,0;.75,3.8971,0;1.5,3.4641,0;-1,.866,0;-1.75,-4.7631,0;-1.6651,2.8481,0;-3.1651,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI182406_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182406_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182406_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182406_s0_p0.sdf

Formula	C₉H₁₄N₂O₈
MW	278.22
InChIKey	RACKNMPLNJKJHK-MJWGKZGDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-6.91
logP	-1.7138
PSA	187.25
MR	57.6013
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.86784
PM7_Total_Energy_ev	-4030.86943
PM7_Electronic_Energy_ev	-25850.73328
PM7_Dipole_Debye	5.60477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	0.102
PM7_COSMO_Area_square_ang	263.79
PM7_COSMO_Volue_cubic_ang	306.94
PM7_Electron_Affinity_ev	-0.102
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	9.897
PM7_Global_Hardness_ev	4.9485
PM7_Global_Softness_ev	0.2020814388198444
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-1.237125
PM7_Electrophilicity_ev	2.373301227644741
OPENEYE_Name	(2~{S})-2-[2-[[(2~{S})-2-amino-2-carboxy-ethyl]amino]-2-oxo-ethyl]-2-hydroxy-butanedioic acid
SMILES	C(=O)(CC(C(=O)O)(CC(=O)O)O)NCC(C(=O)O)N
Canonical_SMILES	O=C(C[C@@](C(=O)O)(CC(=O)O)O)NC[C@@H](C(=O)O)N
InChI	1/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/f/h11,13,15,17H
InChI_3D	1S/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,9-/m0/s1
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,9,10,11,12,13,16,14,17,15,18,19/E:(13,14)(15,16)(17,18)/F:5,6,7,8,1,2,3,4,9,10,11,12,16,13,17,14,18,15,19/rA:33cCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s2;;s3s7;s4s5s6;s8;s1s7;d1;d2;d3;d4;s2;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s16;s17;s18;s19;/rC:;-2,-3.4641,0;-.366,3.0981,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;0,1.7321,0;.5,2.5981,0;-1,-1.7321,0;1,3.4641,0;-.5,.866,0;1,0,0;-3,-3.4641,0;-.366,4.0981,0;-1.866,-.2321,0;-1.5,-4.3301,0;-1.2321,2.5981,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.433,1.4821,0;-.433,1.9821,0;.933,2.3481,0;.75,3.8971,0;1.5,3.4641,0;-1,.866,0;-1.75,-4.7631,0;-1.6651,2.8481,0;-3.1651,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI182406_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182406_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182406_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182406_s0_p0.sdf