CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03988_p7 (4279)

Formula C₆H₁₇N₃O

MW 147.22

InChIKey HKXLAGBDJVHRQG-AVQILUIRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP -1.8053

PSA 98.37

MR 41.7936

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 300.81578

PM7_Total_Energy_ev -1805.25944

PM7_Electronic_Energy_ev -9898.66575

PM7_Dipole_Debye 4.22881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.093

PM7_LUMO_Energy_ev -7.077

PM7_COSMO_Area_square_ang 202.65

PM7_COSMO_Volue_cubic_ang 202.82

PM7_Electron_Affinity_ev 7.077

PM7_Ionization_Energy_ev 17.093

PM7_Energy_Gap_ev 10.016

PM7_Global_Hardness_ev 5.008

PM7_Global_Softness_ev 0.19968051118210864

PM7_Chemical_Potential_ev -12.085

PM7_Electronigativity_ev 12.085

PM7_Back_Donation_Energy_ev -1.252

PM7_Electrophilicity_ev 14.581392272364218

OPENEYE_Name [(5~{S})-6-amino-5-azaniumyl-6-oxo-hexyl]ammonium

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

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N)[NH3+]

InChI 1/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/fC6H17N3O/h7-8H,9H2/q+2

InChI_3D 1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,9,8,7,10/F:m/rA:27cCCCCCCNN+N+OHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s6;s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s8;s9;/rC:;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;-4.8301,1.634,0;1,0,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;.116,-1.799,0;.616,-.933,0;-4.5801,2.067,0;-5.0801,1.201,0;.799,-1.616,0;-5.2631,1.884,0;

Duplicates DB03988_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p7.sdf

Formula	C₆H₁₇N₃O
MW	147.22
InChIKey	HKXLAGBDJVHRQG-AVQILUIRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	-1.8053
PSA	98.37
MR	41.7936
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	300.81578
PM7_Total_Energy_ev	-1805.25944
PM7_Electronic_Energy_ev	-9898.66575
PM7_Dipole_Debye	4.22881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.093
PM7_LUMO_Energy_ev	-7.077
PM7_COSMO_Area_square_ang	202.65
PM7_COSMO_Volue_cubic_ang	202.82
PM7_Electron_Affinity_ev	7.077
PM7_Ionization_Energy_ev	17.093
PM7_Energy_Gap_ev	10.016
PM7_Global_Hardness_ev	5.008
PM7_Global_Softness_ev	0.19968051118210864
PM7_Chemical_Potential_ev	-12.085
PM7_Electronigativity_ev	12.085
PM7_Back_Donation_Energy_ev	-1.252
PM7_Electrophilicity_ev	14.581392272364218
OPENEYE_Name	[(5~{S})-6-amino-5-azaniumyl-6-oxo-hexyl]ammonium
SMILES	C(=O)(C(CCCC[NH3+])[NH3+])N
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N)[NH3+]
InChI	1/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/fC6H17N3O/h7-8H,9H2/q+2
InChI_3D	1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+2/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,9,8,7,10/F:m/rA:27cCCCCCCNN+N+OHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s6;s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s8;s9;/rC:;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;-4.8301,1.634,0;1,0,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;.116,-1.799,0;.616,-.933,0;-4.5801,2.067,0;-5.0801,1.201,0;.799,-1.616,0;-5.2631,1.884,0;
Duplicates	DB03988_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p7.sdf