CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03566_p0 (3844)

Formula C₇H₁₉N₃

MW 145.25

InChIKey ATHGHQPFGPMSJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 1.4552

PSA 64.07

MR 43.9795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.13932

PM7_Total_Energy_ev -1675.03521

PM7_Electronic_Energy_ev -9103.07951

PM7_Dipole_Debye 2.12134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev 2.898

PM7_COSMO_Area_square_ang 222.57

PM7_COSMO_Volue_cubic_ang 214.44

PM7_Electron_Affinity_ev -2.898

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 12.06

PM7_Global_Hardness_ev 6.03

PM7_Global_Softness_ev 0.16583747927031509

PM7_Chemical_Potential_ev -3.132

PM7_Electronigativity_ev 3.132

PM7_Back_Donation_Energy_ev -1.5075

PM7_Electrophilicity_ev 0.8133850746268657

OPENEYE_Name ~{N}'-(3-aminopropyl)butane-1,4-diamine

SMILES C(CCNCCCN)CN

Canonical_SMILES NCCCNCCCCN

InChI 1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2

InChI_3D 1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10/rA:29nCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;s3;s4;s6;s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1,0,0;4,1.7321,0;-1,0,0;2,0,0;4.5,2.5981,0;3.5,.866,0;-2,0,0;5,3.4641,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;4.433,1.4821,0;3.567,1.9821,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;4.067,2.8481,0;4.933,2.3481,0;3.933,.616,0;3.067,1.116,0;-2.25,-.433,0;-2.25,.433,0;4.75,3.8971,0;5.5,3.4641,0;3.25,-.433,0;

Duplicates DB03566_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p0.sdf

Formula	C₇H₁₉N₃
MW	145.25
InChIKey	ATHGHQPFGPMSJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	1.4552
PSA	64.07
MR	43.9795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.13932
PM7_Total_Energy_ev	-1675.03521
PM7_Electronic_Energy_ev	-9103.07951
PM7_Dipole_Debye	2.12134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	2.898
PM7_COSMO_Area_square_ang	222.57
PM7_COSMO_Volue_cubic_ang	214.44
PM7_Electron_Affinity_ev	-2.898
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	12.06
PM7_Global_Hardness_ev	6.03
PM7_Global_Softness_ev	0.16583747927031509
PM7_Chemical_Potential_ev	-3.132
PM7_Electronigativity_ev	3.132
PM7_Back_Donation_Energy_ev	-1.5075
PM7_Electrophilicity_ev	0.8133850746268657
OPENEYE_Name	~{N}'-(3-aminopropyl)butane-1,4-diamine
SMILES	C(CCNCCCN)CN
Canonical_SMILES	NCCCNCCCCN
InChI	1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
InChI_3D	1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10/rA:29nCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;s3;s4;s6;s5s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;1,0,0;4,1.7321,0;-1,0,0;2,0,0;4.5,2.5981,0;3.5,.866,0;-2,0,0;5,3.4641,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;4.433,1.4821,0;3.567,1.9821,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;4.067,2.8481,0;4.933,2.3481,0;3.933,.616,0;3.067,1.116,0;-2.25,-.433,0;-2.25,.433,0;4.75,3.8971,0;5.5,3.4641,0;3.25,-.433,0;
Duplicates	DB03566_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03566_p0.sdf