CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15728_s0_p7 (5121)

Formula C₅H₁₁N₃O₂

MW 145.16

InChIKey TUHVEAJXIMEOSA-ZKALUANQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP 0.7394

PSA 101.37

MR 37.9833

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.67091

PM7_Total_Energy_ev -1911.49961

PM7_Electronic_Energy_ev -9821.09561

PM7_Dipole_Debye 9.12466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 166.36

PM7_COSMO_Volue_cubic_ang 170.87

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.5444154812707445

OPENEYE_Name 4-[[amino(azaniumylidene)methyl]amino]butanoate

SMILES C(=O)(CCCNC(=[NH2+])N)[O-]

Canonical_SMILES NC(=[NH2])NCCCC(=O)O

InChI 1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)/f/h8H,6-7H2

InChI_3D 1S/C5H12N3O2/c6-5(7)8-3-1-2-4(9)10/h8H,1-3,6-7H2,(H,9,10)

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,9,10/E:(6,7)(9,10)/F:m/E:m/rA:21nCCCCCN+NNOO-HHHHHHHHHHH/rB:;s1;s3;s4;d2;s2;s2s5;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s6;/rC:;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-4.3301,0;-2,-5.1962,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,-3.8971,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-2.5,-3.4641,0;-.25,-4.7631,0;

Duplicates ChEBI15728_s0_p7;ChEBI57486;ChEBI86392_s0_p7;ChEBI86564_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p7.sdf

Formula	C₅H₁₁N₃O₂
MW	145.16
InChIKey	TUHVEAJXIMEOSA-ZKALUANQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	0.7394
PSA	101.37
MR	37.9833
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.67091
PM7_Total_Energy_ev	-1911.49961
PM7_Electronic_Energy_ev	-9821.09561
PM7_Dipole_Debye	9.12466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	166.36
PM7_COSMO_Volue_cubic_ang	170.87
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.5444154812707445
OPENEYE_Name	4-[[amino(azaniumylidene)methyl]amino]butanoate
SMILES	C(=O)(CCCNC(=[NH2+])N)[O-]
Canonical_SMILES	NC(=[NH2])NCCCC(=O)O
InChI	1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)/f/h8H,6-7H2
InChI_3D	1S/C5H12N3O2/c6-5(7)8-3-1-2-4(9)10/h8H,1-3,6-7H2,(H,9,10)
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,9,10/E:(6,7)(9,10)/F:m/E:m/rA:21nCCCCCN+NNOO-HHHHHHHHHHH/rB:;s1;s3;s4;d2;s2;s2s5;d1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s6;/rC:;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-4.3301,0;-2,-5.1962,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,-3.8971,0;-1.75,-5.6292,0;-2.5,-5.1962,0;-2.5,-3.4641,0;-.25,-4.7631,0;
Duplicates	ChEBI15728_s0_p7;ChEBI57486;ChEBI86392_s0_p7;ChEBI86564_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15728_s0_p7.sdf