CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03988_p0 (4278)

Formula C₆H₁₆N₃O

MW 146.21

InChIKey HKXLAGBDJVHRQG-FELDDKFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP -0.3882

PSA 96.75

MR 40.5359

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.2978

PM7_Total_Energy_ev -1801.58025

PM7_Electronic_Energy_ev -10088.57144

PM7_Dipole_Debye 6.08681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.186

PM7_LUMO_Energy_ev -2.948

PM7_COSMO_Area_square_ang 187.73

PM7_COSMO_Volue_cubic_ang 194.24

PM7_Electron_Affinity_ev 2.948

PM7_Ionization_Energy_ev 13.186

PM7_Energy_Gap_ev 10.238

PM7_Global_Hardness_ev 5.119

PM7_Global_Softness_ev 0.19535065442469232

PM7_Chemical_Potential_ev -8.067

PM7_Electronigativity_ev 8.067

PM7_Back_Donation_Energy_ev -1.27975

PM7_Electrophilicity_ev 6.356367356905646

OPENEYE_Name [(5~{S})-5,6-diamino-6-oxo-hexyl]ammonium

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

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

InChI 1/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/fC6H16N3O/h7H,9H2/q+1

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

AuxInfo 1/1/N:2,3,4,5,6,1,9,8,7,10/F:m/rA:26cCCCCCCNNN+OHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s6;s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;1.4821,-1.433,0;.9821,-2.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.366,.134,0;-1.799,-.616,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;

Duplicates DB03988_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p0.sdf

Formula	C₆H₁₆N₃O
MW	146.21
InChIKey	HKXLAGBDJVHRQG-FELDDKFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	-0.3882
PSA	96.75
MR	40.5359
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.2978
PM7_Total_Energy_ev	-1801.58025
PM7_Electronic_Energy_ev	-10088.57144
PM7_Dipole_Debye	6.08681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.186
PM7_LUMO_Energy_ev	-2.948
PM7_COSMO_Area_square_ang	187.73
PM7_COSMO_Volue_cubic_ang	194.24
PM7_Electron_Affinity_ev	2.948
PM7_Ionization_Energy_ev	13.186
PM7_Energy_Gap_ev	10.238
PM7_Global_Hardness_ev	5.119
PM7_Global_Softness_ev	0.19535065442469232
PM7_Chemical_Potential_ev	-8.067
PM7_Electronigativity_ev	8.067
PM7_Back_Donation_Energy_ev	-1.27975
PM7_Electrophilicity_ev	6.356367356905646
OPENEYE_Name	[(5~{S})-5,6-diamino-6-oxo-hexyl]ammonium
SMILES	C(=O)(C(CCCC[NH3+])N)N
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N)N
InChI	1/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/fC6H16N3O/h7H,9H2/q+1
InChI_3D	1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,9,8,7,10/F:m/rA:26cCCCCCCNNN+OHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s6;s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;1.4821,-1.433,0;.9821,-2.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;-.25,1.299,0;-1,.866,0;-1.366,.134,0;-1.799,-.616,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;
Duplicates	DB03988_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03988_p0.sdf