CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191152_p7 (105017)

Formula C₆H₁₆N₅O₂

MW 190.22

InChIKey NCHSYZVVWKVWFQ-GNICGWMBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.38

logP -2.3859

PSA 142.99

MR 49.8521

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.33086

PM7_Total_Energy_ev -2467.10048

PM7_Electronic_Energy_ev -15032.50686

PM7_Dipole_Debye 4.813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.413

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 208.93

PM7_COSMO_Volue_cubic_ang 225.36

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 12.413

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -8.0755

PM7_Electronigativity_ev 8.0755

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 7.517429423631124

OPENEYE_Name (2~{S})-5-[(~{E})-[amino-(azaniumylamino)methylene]amino]-2-azaniumyl-pentanoate

SMILES C(=O)(C(CCCN=C(N)N[NH3+])[NH3+])[O-]

Canonical_SMILES [NH3+]N/C(=N/CCC[C@@H](C(=O)O)[NH3+])/N

InChI 1/C6H15N5O2/c7-4(5(12)13)2-1-3-10-6(8)11-9/h4H,1-3,7,9H2,(H,12,13)(H3,8,10,11)/p+1/fC6H16N5O2/h7,9,11H,8H2/q+1

InChI_3D 1S/C6H15N5O2/c7-4(5(12)13)2-1-3-10-6(8)11-9/h4H,1-3,7,9H2,(H,12,13)(H3,8,10,11)/p+2/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,9,8,10,7,11,12,13/E:(12,13)/F:m/E:m/rA:29cCCCCCCNNN+N+NOO-HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2s5;s2;s6;;s2s10;d1;s1;s3;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s11;s9;s10;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;3.8301,-4.366,0;-1.366,-.366,0;2.0981,-5.366,0;2.0981,-4.366,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;4.2631,-4.116,0;3.8301,-4.866,0;-1.616,-.799,0;-1.116,.067,0;1.5981,-5.366,0;2.5981,-5.366,0;1.6651,-4.116,0;-1.799,-.116,0;2.0981,-5.866,0;

Duplicates ChEBI191152_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p7.sdf

Formula	C₆H₁₆N₅O₂
MW	190.22
InChIKey	NCHSYZVVWKVWFQ-GNICGWMBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.38
logP	-2.3859
PSA	142.99
MR	49.8521
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.33086
PM7_Total_Energy_ev	-2467.10048
PM7_Electronic_Energy_ev	-15032.50686
PM7_Dipole_Debye	4.813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.413
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	208.93
PM7_COSMO_Volue_cubic_ang	225.36
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	12.413
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-8.0755
PM7_Electronigativity_ev	8.0755
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	7.517429423631124
OPENEYE_Name	(2~{S})-5-[(~{E})-[amino-(azaniumylamino)methylene]amino]-2-azaniumyl-pentanoate
SMILES	C(=O)(C(CCCN=C(N)N[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]N/C(=N/CCC[C@@H](C(=O)O)[NH3+])/N
InChI	1/C6H15N5O2/c7-4(5(12)13)2-1-3-10-6(8)11-9/h4H,1-3,7,9H2,(H,12,13)(H3,8,10,11)/p+1/fC6H16N5O2/h7,9,11H,8H2/q+1
InChI_3D	1S/C6H15N5O2/c7-4(5(12)13)2-1-3-10-6(8)11-9/h4H,1-3,7,9H2,(H,12,13)(H3,8,10,11)/p+2/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,9,8,10,7,11,12,13/E:(12,13)/F:m/E:m/rA:29cCCCCCCNNN+N+NOO-HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2s5;s2;s6;;s2s10;d1;s1;s3;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s11;s9;s10;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;3.8301,-4.366,0;-1.366,-.366,0;2.0981,-5.366,0;2.0981,-4.366,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;4.2631,-4.116,0;3.8301,-4.866,0;-1.616,-.799,0;-1.116,.067,0;1.5981,-5.366,0;2.5981,-5.366,0;1.6651,-4.116,0;-1.799,-.116,0;2.0981,-5.866,0;
Duplicates	ChEBI191152_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p7.sdf