CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192723_p7 (106278)

Formula C₇H₁₆N₃O₂

MW 174.22

InChIKey UYZFAUAYFLEHRC-JEBIDSRNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.61

logP -0.2467

PSA 114.81

MR 48.855

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.63517

PM7_Total_Energy_ev -2218.38365

PM7_Electronic_Energy_ev -12451.82544

PM7_Dipole_Debye 16.61699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.213

PM7_LUMO_Energy_ev -4.47

PM7_COSMO_Area_square_ang 216.47

PM7_COSMO_Volue_cubic_ang 222.16

PM7_Electron_Affinity_ev 4.47

PM7_Ionization_Energy_ev 12.213

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -8.3415

PM7_Electronigativity_ev 8.3415

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 8.98626142967842

OPENEYE_Name (2~{S})-5-(1-aminoethylideneammonio)-2-azaniumyl-pentanoate

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

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

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)/p+1/fC7H16N3O2/h9-10H,8H2/q+1

InChI_3D 1S/C7H16N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6,10H,2-4,8-9H2,1H3,(H,11,12)/p+1/b10-5+/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,9,10,8,11,12/E:(11,12)/F:m/E:m/rA:28cCCCCCCCN+NN+OO-HHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;w1s6;s1;s7;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s8;s10;/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;3.866,1.9641,0;4.7321,3.4641,0;-.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;3.067,4.5801,0;3.933,4.0801,0;1.25,-.433,0;3.75,4.7631,0;

Duplicates ChEBI192723_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p7.sdf

Formula	C₇H₁₆N₃O₂
MW	174.22
InChIKey	UYZFAUAYFLEHRC-JEBIDSRNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.61
logP	-0.2467
PSA	114.81
MR	48.855
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.63517
PM7_Total_Energy_ev	-2218.38365
PM7_Electronic_Energy_ev	-12451.82544
PM7_Dipole_Debye	16.61699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.213
PM7_LUMO_Energy_ev	-4.47
PM7_COSMO_Area_square_ang	216.47
PM7_COSMO_Volue_cubic_ang	222.16
PM7_Electron_Affinity_ev	4.47
PM7_Ionization_Energy_ev	12.213
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-8.3415
PM7_Electronigativity_ev	8.3415
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	8.98626142967842
OPENEYE_Name	(2~{S})-5-(1-aminoethylideneammonio)-2-azaniumyl-pentanoate
SMILES	C(=[NH+]CCCC(C(=O)[O-])[NH3+])(C)N
Canonical_SMILES	OC(=O)[C@H](CCC/[NH]=C(/N)C)[NH3+]
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)/p+1/fC7H16N3O2/h9-10H,8H2/q+1
InChI_3D	1S/C7H16N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6,10H,2-4,8-9H2,1H3,(H,11,12)/p+1/b10-5+/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,9,10,8,11,12/E:(11,12)/F:m/E:m/rA:28cCCCCCCCN+NN+OO-HHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;w1s6;s1;s7;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s10;s10;s8;s10;/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;3.866,1.9641,0;4.7321,3.4641,0;-.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;3.067,4.5801,0;3.933,4.0801,0;1.25,-.433,0;3.75,4.7631,0;
Duplicates	ChEBI192723_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192723_p7.sdf