CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21309_p7 (7310)

Formula C₅H₁₂N₃O₂

MW 146.17

InChIKey LCGISIDBXHGCDW-CHNOZTMDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP -1.2517

PSA 113.82

MR 35.9289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.83511

PM7_Total_Energy_ev -1919.73067

PM7_Electronic_Energy_ev -9458.37334

PM7_Dipole_Debye 8.30192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.368

PM7_LUMO_Energy_ev -4.298

PM7_COSMO_Area_square_ang 182.53

PM7_COSMO_Volue_cubic_ang 181.04

PM7_Electron_Affinity_ev 4.298

PM7_Ionization_Energy_ev 13.368

PM7_Energy_Gap_ev 9.07

PM7_Global_Hardness_ev 4.535

PM7_Global_Softness_ev 0.2205071664829107

PM7_Chemical_Potential_ev -8.833

PM7_Electronigativity_ev 8.833

PM7_Back_Donation_Energy_ev -1.13375

PM7_Electrophilicity_ev 8.602192833517089

OPENEYE_Name [(1~{S})-4-amino-1-carbamoyl-4-oxo-butyl]ammonium

SMILES C(=O)(CCC(C(=O)N)[NH3+])N

Canonical_SMILES NC(=O)CC[C@@H](C(=O)N)[NH3+]

InChI 1/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/p+1/fC5H12N3O2/h6H,7-8H2/q+1

InChI_3D 1S/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/p+1/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,8,6,7,9,10/F:m/rA:22cCCCCCNNN+OOHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s2;s5;d1;d2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;.2321,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;.2321,-2.0981,0;.6651,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI21309_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p7.sdf

Formula	C₅H₁₂N₃O₂
MW	146.17
InChIKey	LCGISIDBXHGCDW-CHNOZTMDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	-1.2517
PSA	113.82
MR	35.9289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.83511
PM7_Total_Energy_ev	-1919.73067
PM7_Electronic_Energy_ev	-9458.37334
PM7_Dipole_Debye	8.30192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.368
PM7_LUMO_Energy_ev	-4.298
PM7_COSMO_Area_square_ang	182.53
PM7_COSMO_Volue_cubic_ang	181.04
PM7_Electron_Affinity_ev	4.298
PM7_Ionization_Energy_ev	13.368
PM7_Energy_Gap_ev	9.07
PM7_Global_Hardness_ev	4.535
PM7_Global_Softness_ev	0.2205071664829107
PM7_Chemical_Potential_ev	-8.833
PM7_Electronigativity_ev	8.833
PM7_Back_Donation_Energy_ev	-1.13375
PM7_Electrophilicity_ev	8.602192833517089
OPENEYE_Name	[(1~{S})-4-amino-1-carbamoyl-4-oxo-butyl]ammonium
SMILES	C(=O)(CCC(C(=O)N)[NH3+])N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)N)[NH3+]
InChI	1/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/p+1/fC5H12N3O2/h6H,7-8H2/q+1
InChI_3D	1S/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/p+1/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,8,6,7,9,10/F:m/rA:22cCCCCCNNN+OOHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1;s2;s5;d1;d2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;.2321,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-1,.866,0;.2321,-2.0981,0;.6651,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI21309_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21309_p7.sdf