CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6594_s0_p0 (2924)

Formula C₉H₁₅N₃O₇

MW 277.23

InChIKey YRSDOJQPYZOCMY-OJDMYWHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -11.84

logP -1.4859

PSA 179.05

MR 59.2032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.02166

PM7_Total_Energy_ev -3934.50045

PM7_Electronic_Energy_ev -24092.08593

PM7_Dipole_Debye 3.93855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.204

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 290.38

PM7_COSMO_Volue_cubic_ang 317.11

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 10.204

PM7_Energy_Gap_ev 10.354

PM7_Global_Hardness_ev 5.177

PM7_Global_Softness_ev 0.19316206297083252

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -1.29425

PM7_Electrophilicity_ev 2.440673073208422

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

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

Canonical_SMILES NC(=O)CN[C@@H](C(=O)O)CN[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)/f/h14,16,18H,10H2

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)/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:6,7,5,8,9,1,2,3,4,10,12,11,13,17,14,18,15,19,16/rA:34cCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHH/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;s17;s18;s19;/rC:;-1,-6.9282,0;.866,-5.6962,0;-1.366,-3.0981,0;-.5,-.866,0;-.5,-6.0622,0;0,-3.4641,0;0,-5.1962,0;-.5,-2.5981,0;-.5,.866,0;-1,-1.7321,0;.5,-4.3301,0;1,0,0;-2,-6.9282,0;1.7321,-5.1962,0;-2.2321,-2.5981,0;-.5,-7.7942,0;.866,-6.6962,0;-1.366,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-.067,-6.3122,0;-.933,-5.8122,0;-.433,-3.7141,0;.433,-3.2141,0;-.433,-4.9462,0;-.067,-2.3481,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;1,-4.3301,0;-.75,-8.2272,0;1.299,-6.9462,0;-1.799,-4.3481,0;

Duplicates ChEBI6594_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p0.sdf

Formula	C₉H₁₅N₃O₇
MW	277.23
InChIKey	YRSDOJQPYZOCMY-OJDMYWHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-11.84
logP	-1.4859
PSA	179.05
MR	59.2032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.02166
PM7_Total_Energy_ev	-3934.50045
PM7_Electronic_Energy_ev	-24092.08593
PM7_Dipole_Debye	3.93855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.204
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	290.38
PM7_COSMO_Volue_cubic_ang	317.11
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	10.204
PM7_Energy_Gap_ev	10.354
PM7_Global_Hardness_ev	5.177
PM7_Global_Softness_ev	0.19316206297083252
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-1.29425
PM7_Electrophilicity_ev	2.440673073208422
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[(2-amino-2-oxo-ethyl)amino]-2-carboxy-ethyl]amino]butanedioic acid
SMILES	C(=O)(CNC(C(=O)O)CNC(C(=O)O)CC(=O)O)N
Canonical_SMILES	NC(=O)CN[C@@H](C(=O)O)CN[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)/f/h14,16,18H,10H2
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)/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:6,7,5,8,9,1,2,3,4,10,12,11,13,17,14,18,15,19,16/rA:34cCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHH/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;s17;s18;s19;/rC:;-1,-6.9282,0;.866,-5.6962,0;-1.366,-3.0981,0;-.5,-.866,0;-.5,-6.0622,0;0,-3.4641,0;0,-5.1962,0;-.5,-2.5981,0;-.5,.866,0;-1,-1.7321,0;.5,-4.3301,0;1,0,0;-2,-6.9282,0;1.7321,-5.1962,0;-2.2321,-2.5981,0;-.5,-7.7942,0;.866,-6.6962,0;-1.366,-4.0981,0;-.067,-1.116,0;-.933,-.616,0;-.067,-6.3122,0;-.933,-5.8122,0;-.433,-3.7141,0;.433,-3.2141,0;-.433,-4.9462,0;-.067,-2.3481,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;1,-4.3301,0;-.75,-8.2272,0;1.299,-6.9462,0;-1.799,-4.3481,0;
Duplicates	ChEBI6594_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6594_s0_p0.sdf