CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15968_s0_p7 (5310)

Formula C₄H₉N₃O₂

MW 131.13

InChIKey KMXXSJLYVJEBHI-DODMFIEYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 3

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 -4

logP 0.3493

PSA 101.37

MR 33.1763

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.58503

PM7_Total_Energy_ev -1760.54067

PM7_Electronic_Energy_ev -7711.34198

PM7_Dipole_Debye 22.764

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.745

PM7_LUMO_Energy_ev -1.515

PM7_COSMO_Area_square_ang 165.99

PM7_COSMO_Volue_cubic_ang 156.06

PM7_Electron_Affinity_ev 1.515

PM7_Ionization_Energy_ev 7.745

PM7_Energy_Gap_ev 6.23

PM7_Global_Hardness_ev 3.115

PM7_Global_Softness_ev 0.32102728731942215

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -0.77875

PM7_Electrophilicity_ev 3.44091492776886

OPENEYE_Name 3-[[amino(azaniumylidene)methyl]amino]propanoate

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

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

InChI 1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h7H,5-6H2

InChI_3D 1S/C4H10N3O2/c5-4(6)7-2-1-3(8)9/h7H,1-2,5-6H2,(H,8,9)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9/E:(5,6)(8,9)/F:m/E:m/rA:18nCCCCN+NNOO-HHHHHHHHH/rB:;s1;s3;d2;s2;s2s4;d1;s1;s3;s3;s4;s4;s5;s6;s6;s7;s5;/rC:;-1,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;0,-3.4641,0;-1.5,-4.3301,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,-3.0311,0;-1.25,-4.7631,0;-2,-4.3301,0;-2,-2.5981,0;.25,-3.8971,0;

Duplicates ChEBI15968_s0_p7;ChEBI57593

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p7.sdf

Formula	C₄H₉N₃O₂
MW	131.13
InChIKey	KMXXSJLYVJEBHI-DODMFIEYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	3
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	-4
logP	0.3493
PSA	101.37
MR	33.1763
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.58503
PM7_Total_Energy_ev	-1760.54067
PM7_Electronic_Energy_ev	-7711.34198
PM7_Dipole_Debye	22.764
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.745
PM7_LUMO_Energy_ev	-1.515
PM7_COSMO_Area_square_ang	165.99
PM7_COSMO_Volue_cubic_ang	156.06
PM7_Electron_Affinity_ev	1.515
PM7_Ionization_Energy_ev	7.745
PM7_Energy_Gap_ev	6.23
PM7_Global_Hardness_ev	3.115
PM7_Global_Softness_ev	0.32102728731942215
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-0.77875
PM7_Electrophilicity_ev	3.44091492776886
OPENEYE_Name	3-[[amino(azaniumylidene)methyl]amino]propanoate
SMILES	C(=O)(CCNC(=[NH2+])N)[O-]
Canonical_SMILES	NC(=[NH2])NCCC(=O)O
InChI	1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h7H,5-6H2
InChI_3D	1S/C4H10N3O2/c5-4(6)7-2-1-3(8)9/h7H,1-2,5-6H2,(H,8,9)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9/E:(5,6)(8,9)/F:m/E:m/rA:18nCCCCN+NNOO-HHHHHHHHH/rB:;s1;s3;d2;s2;s2s4;d1;s1;s3;s3;s4;s4;s5;s6;s6;s7;s5;/rC:;-1,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;0,-3.4641,0;-1.5,-4.3301,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,-3.0311,0;-1.25,-4.7631,0;-2,-4.3301,0;-2,-2.5981,0;.25,-3.8971,0;
Duplicates	ChEBI15968_s0_p7;ChEBI57593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15968_s0_p7.sdf