CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191070_p0 (104930)

Formula C₅H₁₂N₄O₃

MW 176.17

InChIKey KOBHCUDVWOTEKO-GEWAGUAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.93

logP -0.1266

PSA 133.96

MR 40.5518

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.38472

PM7_Total_Energy_ev -2405.15528

PM7_Electronic_Energy_ev -12523.14744

PM7_Dipole_Debye 4.9986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev 0.671

PM7_COSMO_Area_square_ang 203.22

PM7_COSMO_Volue_cubic_ang 206.33

PM7_Electron_Affinity_ev -0.671

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 9.449

PM7_Global_Hardness_ev 4.7245

PM7_Global_Softness_ev 0.21166260979997883

PM7_Chemical_Potential_ev -4.0535

PM7_Electronigativity_ev 4.0535

PM7_Back_Donation_Energy_ev -1.181125

PM7_Electrophilicity_ev 1.7388995925494761

OPENEYE_Name (2~{S})-2-amino-4-[(~{E})-[amino-(hydroxyamino)methylene]amino]butanoic acid

SMILES C(=O)(C(CCN=C(N)NO)N)O

Canonical_SMILES ON/C(=N/CC[C@@H](C(=O)O)N)/N

InChI 1/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/f/h9-10H,7H2

InChI_3D 1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,8,7,6,9,10,11,12/E:(10,11)/F:3,4,5,1,2,8,7,6,9,11,10,12/rA:24cCCCCCNNNNOOOHHHHHHHHHHHH/rB:;;s3;s1s3;w2s4;s2;s5;s2;d1;s1;s9;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s11;s12;/rC:;2.0981,-3.366,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;2.9641,-3.866,0;-1.366,-.366,0;1.2321,-3.866,0;1,0,0;-.5,.866,0;.366,-3.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;3.3971,-3.616,0;2.9641,-4.366,0;-1.799,-.616,0;-1.366,.134,0;1.2321,-4.366,0;-.25,1.299,0;-.067,-3.616,0;

Duplicates ChEBI191070_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191070_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191070_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191070_p0.sdf

Formula	C₅H₁₂N₄O₃
MW	176.17
InChIKey	KOBHCUDVWOTEKO-GEWAGUAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.93
logP	-0.1266
PSA	133.96
MR	40.5518
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.38472
PM7_Total_Energy_ev	-2405.15528
PM7_Electronic_Energy_ev	-12523.14744
PM7_Dipole_Debye	4.9986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	0.671
PM7_COSMO_Area_square_ang	203.22
PM7_COSMO_Volue_cubic_ang	206.33
PM7_Electron_Affinity_ev	-0.671
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	9.449
PM7_Global_Hardness_ev	4.7245
PM7_Global_Softness_ev	0.21166260979997883
PM7_Chemical_Potential_ev	-4.0535
PM7_Electronigativity_ev	4.0535
PM7_Back_Donation_Energy_ev	-1.181125
PM7_Electrophilicity_ev	1.7388995925494761
OPENEYE_Name	(2~{S})-2-amino-4-[(~{E})-[amino-(hydroxyamino)methylene]amino]butanoic acid
SMILES	C(=O)(C(CCN=C(N)NO)N)O
Canonical_SMILES	ON/C(=N/CC[C@@H](C(=O)O)N)/N
InChI	1/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/f/h9-10H,7H2
InChI_3D	1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,8,7,6,9,10,11,12/E:(10,11)/F:3,4,5,1,2,8,7,6,9,11,10,12/rA:24cCCCCCNNNNOOOHHHHHHHHHHHH/rB:;;s3;s1s3;w2s4;s2;s5;s2;d1;s1;s9;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s11;s12;/rC:;2.0981,-3.366,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;2.9641,-3.866,0;-1.366,-.366,0;1.2321,-3.866,0;1,0,0;-.5,.866,0;.366,-3.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;3.3971,-3.616,0;2.9641,-4.366,0;-1.799,-.616,0;-1.366,.134,0;1.2321,-4.366,0;-.25,1.299,0;-.067,-3.616,0;
Duplicates	ChEBI191070_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191070_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191070_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191070_p0.sdf