CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191152_p0 (105016)

Formula C₆H₁₅N₅O₂

MW 189.22

InChIKey NCHSYZVVWKVWFQ-SZZFBRDFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.09

logP 0.4483

PSA 139.75

MR 47.3367

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.92103

PM7_Total_Energy_ev -2460.43622

PM7_Electronic_Energy_ev -13733.26889

PM7_Dipole_Debye 6.38545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev 0.827

PM7_COSMO_Area_square_ang 228.47

PM7_COSMO_Volue_cubic_ang 232.47

PM7_Electron_Affinity_ev -0.827

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 9.837

PM7_Global_Hardness_ev 4.9185

PM7_Global_Softness_ev 0.20331401850157568

PM7_Chemical_Potential_ev -4.0915

PM7_Electronigativity_ev 4.0915

PM7_Back_Donation_Energy_ev -1.229625

PM7_Electrophilicity_ev 1.701776176679882

OPENEYE_Name (2~{S})-2-amino-5-[(~{E})-[amino(hydrazino)methylene]amino]pentanoic acid

SMILES C(=O)(C(CCCN=C(N)NN)N)O

Canonical_SMILES NN/C(=N/CCC[C@@H](C(=O)O)N)/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)/f/h11-12H,8H2

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)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,9,8,10,7,11,12,13/E:(12,13)/F:3,4,5,6,1,2,9,8,10,7,11,13,12/rA:28cCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2s5;s2;s6;;s2s10;d1;s1;s3;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;3.8301,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;3.8301,-1.366,0;-1.366,-.366,0;4.6962,-3.866,0;4.6962,-2.866,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;3.3971,-1.116,0;4.2631,-1.116,0;-1.366,.134,0;-1.799,-.616,0;5.1292,-4.116,0;4.2631,-4.116,0;5.1292,-2.616,0;-.25,1.299,0;

Duplicates ChEBI191152_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p0.sdf

Formula	C₆H₁₅N₅O₂
MW	189.22
InChIKey	NCHSYZVVWKVWFQ-SZZFBRDFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.09
logP	0.4483
PSA	139.75
MR	47.3367
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.92103
PM7_Total_Energy_ev	-2460.43622
PM7_Electronic_Energy_ev	-13733.26889
PM7_Dipole_Debye	6.38545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	0.827
PM7_COSMO_Area_square_ang	228.47
PM7_COSMO_Volue_cubic_ang	232.47
PM7_Electron_Affinity_ev	-0.827
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	9.837
PM7_Global_Hardness_ev	4.9185
PM7_Global_Softness_ev	0.20331401850157568
PM7_Chemical_Potential_ev	-4.0915
PM7_Electronigativity_ev	4.0915
PM7_Back_Donation_Energy_ev	-1.229625
PM7_Electrophilicity_ev	1.701776176679882
OPENEYE_Name	(2~{S})-2-amino-5-[(~{E})-[amino(hydrazino)methylene]amino]pentanoic acid
SMILES	C(=O)(C(CCCN=C(N)NN)N)O
Canonical_SMILES	NN/C(=N/CCC[C@@H](C(=O)O)N)/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)/f/h11-12H,8H2
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)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,9,8,10,7,11,12,13/E:(12,13)/F:3,4,5,6,1,2,9,8,10,7,11,13,12/rA:28cCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;w2s5;s2;s6;;s2s10;d1;s1;s3;s3;s4;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;3.8301,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;3.8301,-1.366,0;-1.366,-.366,0;4.6962,-3.866,0;4.6962,-2.866,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;3.3971,-1.116,0;4.2631,-1.116,0;-1.366,.134,0;-1.799,-.616,0;5.1292,-4.116,0;4.2631,-4.116,0;5.1292,-2.616,0;-.25,1.299,0;
Duplicates	ChEBI191152_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191152_p0.sdf