CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03236_p7 (3511)

Formula C₇H₁₆N₃O₃

MW 190.22

InChIKey ZTTQHTAQUGLWNQ-ADNIPMMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.38

logP -2.7893

PSA 121.68

MR 48.4667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.20146

PM7_Total_Energy_ev -2513.3183

PM7_Electronic_Energy_ev -13933.3998

PM7_Dipole_Debye 27.06172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.358

PM7_LUMO_Energy_ev -4.169

PM7_COSMO_Area_square_ang 230.65

PM7_COSMO_Volue_cubic_ang 233.03

PM7_Electron_Affinity_ev 4.169

PM7_Ionization_Energy_ev 11.358

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev -7.7635

PM7_Electronigativity_ev 7.7635

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 8.38391045347058

OPENEYE_Name (2~{S})-2-azaniumyl-4-(3-azaniumylpropanoylamino)butanoate

SMILES C(=O)(CC[NH3+])NCCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H]([NH3+])CCNC(=O)CC[NH3+]

InChI 1/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/p+1/fC7H16N3O3/h8-10H/q+1

InChI_3D 1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/p+2/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:29cCCCCCCCN+N+NOOO-HHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s2s4;s5;s7;s1s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s8;s9;/rC:;-3.5,1.866,0;-.5,-.866,0;-2.5,.866,0;-1,-1.7321,0;-1.5,.866,0;-3.5,.866,0;-1.5,-2.5981,0;-4.5,.866,0;-.5,.866,0;1,0,0;-2.634,2.366,0;-4.366,2.366,0;-.933,-.616,0;-.067,-1.116,0;-2.5,1.366,0;-2.5,.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.5,.366,0;-4.5,1.366,0;-.25,1.299,0;-1.75,-3.0311,0;-5,.866,0;

Duplicates DB03236_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p7.sdf

Formula	C₇H₁₆N₃O₃
MW	190.22
InChIKey	ZTTQHTAQUGLWNQ-ADNIPMMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.38
logP	-2.7893
PSA	121.68
MR	48.4667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.20146
PM7_Total_Energy_ev	-2513.3183
PM7_Electronic_Energy_ev	-13933.3998
PM7_Dipole_Debye	27.06172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.358
PM7_LUMO_Energy_ev	-4.169
PM7_COSMO_Area_square_ang	230.65
PM7_COSMO_Volue_cubic_ang	233.03
PM7_Electron_Affinity_ev	4.169
PM7_Ionization_Energy_ev	11.358
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	-7.7635
PM7_Electronigativity_ev	7.7635
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	8.38391045347058
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(3-azaniumylpropanoylamino)butanoate
SMILES	C(=O)(CC[NH3+])NCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CCNC(=O)CC[NH3+]
InChI	1/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/p+1/fC7H16N3O3/h8-10H/q+1
InChI_3D	1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/p+2/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:29cCCCCCCCN+N+NOOO-HHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s2s4;s5;s7;s1s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s8;s9;/rC:;-3.5,1.866,0;-.5,-.866,0;-2.5,.866,0;-1,-1.7321,0;-1.5,.866,0;-3.5,.866,0;-1.5,-2.5981,0;-4.5,.866,0;-.5,.866,0;1,0,0;-2.634,2.366,0;-4.366,2.366,0;-.933,-.616,0;-.067,-1.116,0;-2.5,1.366,0;-2.5,.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.5,.366,0;-4.5,1.366,0;-.25,1.299,0;-1.75,-3.0311,0;-5,.866,0;
Duplicates	DB03236_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p7.sdf