CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27429_s0_p7 (7598)

Formula C₇H₁₇N₄O₃

MW 205.24

InChIKey UFBPWFODSIJGPL-GSCIEOARNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.71

logP -1.2892

PSA 149.24

MR 52.7242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.35374

PM7_Total_Energy_ev -2713.59035

PM7_Electronic_Energy_ev -15880.2925

PM7_Dipole_Debye 18.1835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.612

PM7_LUMO_Energy_ev -4.321

PM7_COSMO_Area_square_ang 239.43

PM7_COSMO_Volue_cubic_ang 249.82

PM7_Electron_Affinity_ev 4.321

PM7_Ionization_Energy_ev 11.612

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -7.9665

PM7_Electronigativity_ev 7.9665

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 8.704584041969552

OPENEYE_Name (2~{S},4~{R})-6-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-4-hydroxy-hexanoate

SMILES C(=O)(C(CC(CCNC(=[NH2+])N)O)[NH3+])[O-]

Canonical_SMILES O[C@@H](C[C@@H](C(=O)O)[NH3+])CCNC(=[NH2])N

InChI 1/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/p+1/fC7H17N4O3/h8,11H,9-10H2/q+1

InChI_3D 1S/C7H17N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,11-12H,1-3,8-10H2,(H,13,14)/p+1/t4-,5+/m1/s1

AuxInfo 1/1/N:3,5,4,7,6,1,2,10,8,9,11,14,12,13/E:(9,10)(13,14)/F:m/E:m/rA:31cCCCCCCCN+NN+NOO-OHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s3s4;d2;s2;s6;s2s5;d1;s1;s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s14;s8;s10;/rC:;3.8301,-4.366,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;1.2321,-1.866,0;2.9641,-4.866,0;4.6962,-4.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;.7321,-2.7321,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;1.4821,-1.433,0;2.5311,-4.616,0;4.6962,-5.366,0;5.1292,-4.616,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;.9821,-3.1651,0;2.9641,-5.366,0;-1.799,-.116,0;

Duplicates ChEBI27429_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p7.sdf

Formula	C₇H₁₇N₄O₃
MW	205.24
InChIKey	UFBPWFODSIJGPL-GSCIEOARNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.71
logP	-1.2892
PSA	149.24
MR	52.7242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.35374
PM7_Total_Energy_ev	-2713.59035
PM7_Electronic_Energy_ev	-15880.2925
PM7_Dipole_Debye	18.1835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.612
PM7_LUMO_Energy_ev	-4.321
PM7_COSMO_Area_square_ang	239.43
PM7_COSMO_Volue_cubic_ang	249.82
PM7_Electron_Affinity_ev	4.321
PM7_Ionization_Energy_ev	11.612
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-7.9665
PM7_Electronigativity_ev	7.9665
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	8.704584041969552
OPENEYE_Name	(2~{S},4~{R})-6-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-4-hydroxy-hexanoate
SMILES	C(=O)(C(CC(CCNC(=[NH2+])N)O)[NH3+])[O-]
Canonical_SMILES	O[C@@H](C[C@@H](C(=O)O)[NH3+])CCNC(=[NH2])N
InChI	1/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/p+1/fC7H17N4O3/h8,11H,9-10H2/q+1
InChI_3D	1S/C7H17N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,11-12H,1-3,8-10H2,(H,13,14)/p+1/t4-,5+/m1/s1
AuxInfo	1/1/N:3,5,4,7,6,1,2,10,8,9,11,14,12,13/E:(9,10)(13,14)/F:m/E:m/rA:31cCCCCCCCN+NN+NOO-OHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4;s3s4;d2;s2;s6;s2s5;d1;s1;s7;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s14;s8;s10;/rC:;3.8301,-4.366,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;1.2321,-1.866,0;2.9641,-4.866,0;4.6962,-4.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;.7321,-2.7321,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;1.4821,-1.433,0;2.5311,-4.616,0;4.6962,-5.366,0;5.1292,-4.616,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;.9821,-3.1651,0;2.9641,-5.366,0;-1.799,-.116,0;
Duplicates	ChEBI27429_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27429_s0_p7.sdf