CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21236_s0_p7 (7299)

Formula C₆H₁₇N₅O

MW 175.23

InChIKey ULEBESPCVWBNIF-DSIMIZSMNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP -0.5491

PSA 134.8

MR 47.891

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 307.8071

PM7_Total_Energy_ev -2178.10873

PM7_Electronic_Energy_ev -12279.39529

PM7_Dipole_Debye 6.46227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.862

PM7_LUMO_Energy_ev -6.697

PM7_COSMO_Area_square_ang 226.06

PM7_COSMO_Volue_cubic_ang 228.08

PM7_Electron_Affinity_ev 6.697

PM7_Ionization_Energy_ev 16.862

PM7_Energy_Gap_ev 10.165

PM7_Global_Hardness_ev 5.0825

PM7_Global_Softness_ev 0.19675356615838663

PM7_Chemical_Potential_ev -11.7795

PM7_Electronigativity_ev 11.7795

PM7_Back_Donation_Energy_ev -1.270625

PM7_Electrophilicity_ev 13.650429931136252

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-azaniumyl-5-oxo-pentyl]amino]methylene]ammonium

SMILES C(=O)(C(CCCNC(=[NH2+])N)[NH3+])N

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

InChI 1/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+2/fC6H17N5O/h7,11H,8-10H2/q+2

InChI_3D 1S/C6H16N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4,11H,1-3,7,9-10H2,(H2,8,12)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,10,8,7,9,11,12/E:(9,10)/F:m/E:m/rA:29cCCCCCCN+NNN+NOHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;d2;s1;s2;s6;s2s5;d1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s7;s10;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;-.5,.866,0;3.8301,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.6651,-4.116,0;-.25,1.299,0;-1,.866,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;3.3971,-2.616,0;2.0981,-4.866,0;-1.799,-.116,0;

Duplicates ChEBI21236_s0_p7;ChEBI40477_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21236_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21236_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21236_s0_p7.sdf

Formula	C₆H₁₇N₅O
MW	175.23
InChIKey	ULEBESPCVWBNIF-DSIMIZSMNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	-0.5491
PSA	134.8
MR	47.891
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	307.8071
PM7_Total_Energy_ev	-2178.10873
PM7_Electronic_Energy_ev	-12279.39529
PM7_Dipole_Debye	6.46227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.862
PM7_LUMO_Energy_ev	-6.697
PM7_COSMO_Area_square_ang	226.06
PM7_COSMO_Volue_cubic_ang	228.08
PM7_Electron_Affinity_ev	6.697
PM7_Ionization_Energy_ev	16.862
PM7_Energy_Gap_ev	10.165
PM7_Global_Hardness_ev	5.0825
PM7_Global_Softness_ev	0.19675356615838663
PM7_Chemical_Potential_ev	-11.7795
PM7_Electronigativity_ev	11.7795
PM7_Back_Donation_Energy_ev	-1.270625
PM7_Electrophilicity_ev	13.650429931136252
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-azaniumyl-5-oxo-pentyl]amino]methylene]ammonium
SMILES	C(=O)(C(CCCNC(=[NH2+])N)[NH3+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)N)[NH3+]
InChI	1/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+2/fC6H17N5O/h7,11H,8-10H2/q+2
InChI_3D	1S/C6H16N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4,11H,1-3,7,9-10H2,(H2,8,12)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,10,8,7,9,11,12/E:(9,10)/F:m/E:m/rA:29cCCCCCCN+NNN+NOHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;d2;s1;s2;s6;s2s5;d1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s7;s10;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;-.5,.866,0;3.8301,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;1.6651,-4.116,0;-.25,1.299,0;-1,.866,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;3.3971,-2.616,0;2.0981,-4.866,0;-1.799,-.116,0;
Duplicates	ChEBI21236_s0_p7;ChEBI40477_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21236_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21236_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021000-0000021249/ChEBI21236_s0_p7.sdf