CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192723_p0 (106277)

Formula C₇H₁₅N₃O₂

MW 173.21

InChIKey UYZFAUAYFLEHRC-ODDWZGCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.32

logP 0.9562

PSA 101.7

MR 46.6346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.84113

PM7_Total_Energy_ev -2211.96412

PM7_Electronic_Energy_ev -12225.18439

PM7_Dipole_Debye 4.68411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 216.67

PM7_COSMO_Volue_cubic_ang 227.06

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 9.86

PM7_Global_Hardness_ev 4.93

PM7_Global_Softness_ev 0.2028397565922921

PM7_Chemical_Potential_ev -4.1

PM7_Electronigativity_ev 4.1

PM7_Back_Donation_Energy_ev -1.2325

PM7_Electrophilicity_ev 1.704868154158215

OPENEYE_Name (2~{S})-2-amino-5-[(~{E})-1-aminoethylideneamino]pentanoic acid

SMILES C(=NCCCC(C(=O)O)N)(C)N

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

InChI 1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/f/h11H,8H2

InChI_3D 1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,9,10,8,11,12/E:(11,12)/F:3,4,5,6,1,7,2,9,10,8,12,11/rA:27cCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;w1s6;s1;s7;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s12;/rC:;3.866,2.9641,0;-.5,-.866,0;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;1,0,0;-.5,.866,0;3.5,4.3301,0;4.7321,3.4641,0;3.866,1.9641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;2.567,3.7141,0;-.25,1.299,0;-1,.866,0;4,4.3301,0;3.25,4.7631,0;4.299,1.7141,0;

Duplicates ChEBI192723_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p0.sdf

Formula	C₇H₁₅N₃O₂
MW	173.21
InChIKey	UYZFAUAYFLEHRC-ODDWZGCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.32
logP	0.9562
PSA	101.7
MR	46.6346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.84113
PM7_Total_Energy_ev	-2211.96412
PM7_Electronic_Energy_ev	-12225.18439
PM7_Dipole_Debye	4.68411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	216.67
PM7_COSMO_Volue_cubic_ang	227.06
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	9.86
PM7_Global_Hardness_ev	4.93
PM7_Global_Softness_ev	0.2028397565922921
PM7_Chemical_Potential_ev	-4.1
PM7_Electronigativity_ev	4.1
PM7_Back_Donation_Energy_ev	-1.2325
PM7_Electrophilicity_ev	1.704868154158215
OPENEYE_Name	(2~{S})-2-amino-5-[(~{E})-1-aminoethylideneamino]pentanoic acid
SMILES	C(=NCCCC(C(=O)O)N)(C)N
Canonical_SMILES	OC(=O)[C@H](CCC/N=C(/N)C)N
InChI	1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/f/h11H,8H2
InChI_3D	1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,9,10,8,11,12/E:(11,12)/F:3,4,5,6,1,7,2,9,10,8,12,11/rA:27cCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;w1s6;s1;s7;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s12;/rC:;3.866,2.9641,0;-.5,-.866,0;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;1,0,0;-.5,.866,0;3.5,4.3301,0;4.7321,3.4641,0;3.866,1.9641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;2.567,3.7141,0;-.25,1.299,0;-1,.866,0;4,4.3301,0;3.25,4.7631,0;4.299,1.7141,0;
Duplicates	ChEBI192723_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p0.sdf