CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6594_s0_p7 (2925)

Formula C₉H₁₃N₃O₇

MW 275.22

InChIKey YRSDOJQPYZOCMY-JNZYWKCVNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -10.05

logP -2.903

PSA 183.63

MR 60.4609

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.4846

PM7_Total_Energy_ev -3909.58421

PM7_Electronic_Energy_ev -23881.35043

PM7_Dipole_Debye 17.55468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.662

PM7_LUMO_Energy_ev 5.579

PM7_COSMO_Area_square_ang 275.4

PM7_COSMO_Volue_cubic_ang 302.1

PM7_Electron_Affinity_ev -5.579

PM7_Ionization_Energy_ev 2.662

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev 1.4585

PM7_Electronigativity_ev -1.4585

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 0.2581267139910205

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

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

Canonical_SMILES NC(=O)CN[C@@H](C(=O)O)C[NH2+][C@H](C(=O)O)CC(=O)O

InChI 1/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/p-2/fC9H13N3O7/h11H,10H2/q-2

InChI_3D 1S/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/p+1/t4-,5+/m0/s1

AuxInfo 1/1/N:6,7,5,8,9,1,2,3,4,10,12,11,13,14,17,15,18,16,19/E:(14,15)(16,17)(18,19)/F:m/E:m/rA:32cCCCCCCCCCNNN+OOOOO-O-O-HHHHHHHHHHHHH/rB:;;;s1;s2;;s3s6;s4s7;s1;s5s9;s7s8;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s12;/rC:;2,-6.9282,0;.134,-5.6962,0;-1.366,-3.0981,0;-.5,-.866,0;1.5,-6.0622,0;0,-3.4641,0;1,-5.1962,0;-.5,-2.5981,0;-.5,.866,0;-1,-1.7321,0;.5,-4.3301,0;1,0,0;3,-6.9282,0;.134,-6.6962,0;-2.2321,-2.5981,0;1.5,-7.7942,0;-.7321,-5.1962,0;-1.366,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;1.933,-5.8122,0;1.067,-6.3122,0;-.433,-3.7141,0;.433,-3.2141,0;1.433,-4.9462,0;-.067,-2.3481,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;.067,-4.5801,0;.933,-4.0801,0;

Duplicates ChEBI6594_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p7.sdf

Formula	C₉H₁₃N₃O₇
MW	275.22
InChIKey	YRSDOJQPYZOCMY-JNZYWKCVNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-10.05
logP	-2.903
PSA	183.63
MR	60.4609
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.4846
PM7_Total_Energy_ev	-3909.58421
PM7_Electronic_Energy_ev	-23881.35043
PM7_Dipole_Debye	17.55468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.662
PM7_LUMO_Energy_ev	5.579
PM7_COSMO_Area_square_ang	275.4
PM7_COSMO_Volue_cubic_ang	302.1
PM7_Electron_Affinity_ev	-5.579
PM7_Ionization_Energy_ev	2.662
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	1.4585
PM7_Electronigativity_ev	-1.4585
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	0.2581267139910205
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[(2-amino-2-oxo-ethyl)amino]-2-carboxylato-ethyl]ammonio]butanedioate
SMILES	C(=O)(CNC(C(=O)[O-])C[NH2+]C(C(=O)[O-])CC(=O)[O-])N
Canonical_SMILES	NC(=O)CN[C@@H](C(=O)O)C[NH2+][C@H](C(=O)O)CC(=O)O
InChI	1/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/p-2/fC9H13N3O7/h11H,10H2/q-2
InChI_3D	1S/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/p+1/t4-,5+/m0/s1
AuxInfo	1/1/N:6,7,5,8,9,1,2,3,4,10,12,11,13,14,17,15,18,16,19/E:(14,15)(16,17)(18,19)/F:m/E:m/rA:32cCCCCCCCCCNNN+OOOOO-O-O-HHHHHHHHHHHHH/rB:;;;s1;s2;;s3s6;s4s7;s1;s5s9;s7s8;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s12;s12;/rC:;2,-6.9282,0;.134,-5.6962,0;-1.366,-3.0981,0;-.5,-.866,0;1.5,-6.0622,0;0,-3.4641,0;1,-5.1962,0;-.5,-2.5981,0;-.5,.866,0;-1,-1.7321,0;.5,-4.3301,0;1,0,0;3,-6.9282,0;.134,-6.6962,0;-2.2321,-2.5981,0;1.5,-7.7942,0;-.7321,-5.1962,0;-1.366,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;1.933,-5.8122,0;1.067,-6.3122,0;-.433,-3.7141,0;.433,-3.2141,0;1.433,-4.9462,0;-.067,-2.3481,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;.067,-4.5801,0;.933,-4.0801,0;
Duplicates	ChEBI6594_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p7.sdf