CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18253_s0_p7 (6914)

Formula C₆H₁₁N₃O₃

MW 173.17

InChIKey ARBHXJXXVVHMET-JMLXEIKVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP 0.3085

PSA 118.44

MR 42.9903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.13508

PM7_Total_Energy_ev -2327.57476

PM7_Electronic_Energy_ev -11301.93697

PM7_Dipole_Debye 34.9982

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.939

PM7_LUMO_Energy_ev -2.357

PM7_COSMO_Area_square_ang 210.5

PM7_COSMO_Volue_cubic_ang 205.98

PM7_Electron_Affinity_ev 2.357

PM7_Ionization_Energy_ev 6.939

PM7_Energy_Gap_ev 4.582

PM7_Global_Hardness_ev 2.291

PM7_Global_Softness_ev 0.43649061545176776

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -0.57275

PM7_Electrophilicity_ev 4.714950676560454

OPENEYE_Name 5-[[amino(azaniumylidene)methyl]amino]-2-oxo-pentanoate

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

Canonical_SMILES NC(=[NH2])NCCCC(=O)C(=O)O

InChI 1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/f/h9H,7-8H2

InChI_3D 1S/C6H12N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h9H,1-3,7-8H2,(H,11,12)

AuxInfo 1/1/N:5,4,6,1,2,3,7,8,9,11,10,12/E:(7,8)(11,12)/F:m/E:m/rA:23nCCCCCCN+NNO-OOHHHHHHHHHHH/rB:s1;;s1;s4;s5;d3;s3;s3s6;s2;d1;d2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s7;/rC:;-.5,-.866,0;-3,3.4641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-3.5,2.5981,0;-3.5,4.3301,0;-2,3.4641,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.25,2.1651,0;-4,4.3301,0;-3.25,4.7631,0;-1.75,3.8971,0;-4,2.5981,0;

Duplicates ChEBI18253_s0_p7;ChEBI28116_s0_p7;ChEBI58489

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p7.sdf

Formula	C₆H₁₁N₃O₃
MW	173.17
InChIKey	ARBHXJXXVVHMET-JMLXEIKVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	0.3085
PSA	118.44
MR	42.9903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.13508
PM7_Total_Energy_ev	-2327.57476
PM7_Electronic_Energy_ev	-11301.93697
PM7_Dipole_Debye	34.9982
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.939
PM7_LUMO_Energy_ev	-2.357
PM7_COSMO_Area_square_ang	210.5
PM7_COSMO_Volue_cubic_ang	205.98
PM7_Electron_Affinity_ev	2.357
PM7_Ionization_Energy_ev	6.939
PM7_Energy_Gap_ev	4.582
PM7_Global_Hardness_ev	2.291
PM7_Global_Softness_ev	0.43649061545176776
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-0.57275
PM7_Electrophilicity_ev	4.714950676560454
OPENEYE_Name	5-[[amino(azaniumylidene)methyl]amino]-2-oxo-pentanoate
SMILES	C(=O)(C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCC(=O)C(=O)O
InChI	1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/f/h9H,7-8H2
InChI_3D	1S/C6H12N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h9H,1-3,7-8H2,(H,11,12)
AuxInfo	1/1/N:5,4,6,1,2,3,7,8,9,11,10,12/E:(7,8)(11,12)/F:m/E:m/rA:23nCCCCCCN+NNO-OOHHHHHHHHHHH/rB:s1;;s1;s4;s5;d3;s3;s3s6;s2;d1;d2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s7;/rC:;-.5,-.866,0;-3,3.4641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-3.5,2.5981,0;-3.5,4.3301,0;-2,3.4641,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.25,2.1651,0;-4,4.3301,0;-3.25,4.7631,0;-1.75,3.8971,0;-4,2.5981,0;
Duplicates	ChEBI18253_s0_p7;ChEBI28116_s0_p7;ChEBI58489
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18253_s0_p7.sdf