CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105749_p0 (5970)

Formula C₆H₁₇N₃O

MW 147.22

InChIKey IOPBADBCYSFPFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP 0.9967

PSA 73.3

MR 40.2575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.01164

PM7_Total_Energy_ev -1819.16983

PM7_Electronic_Energy_ev -9599.98555

PM7_Dipole_Debye 1.56913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev 1.456

PM7_COSMO_Area_square_ang 212.57

PM7_COSMO_Volue_cubic_ang 207.06

PM7_Electron_Affinity_ev -1.456

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 11.085

PM7_Global_Hardness_ev 5.5425

PM7_Global_Softness_ev 0.18042399639152007

PM7_Chemical_Potential_ev -4.0865

PM7_Electronigativity_ev 4.0865

PM7_Back_Donation_Energy_ev -1.385625

PM7_Electrophilicity_ev 1.5064936626071268

OPENEYE_Name ~{N}'-(3-aminopropoxy)propane-1,3-diamine

SMILES C(CN)CNOCCCN

Canonical_SMILES NCCCONCCCN

InChI 1/C6H17N3O/c7-3-1-5-9-10-6-2-4-8/h9H,1-8H2

InChI_3D 1S/C6H17N3O/c7-3-1-5-9-10-6-2-4-8/h9H,1-8H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,10/rA:27nCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s5;s4;s6s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-4.5,.866,0;1,0,0;-1,0,0;-5.5,.866,0;-3.5,.866,0;2,0,0;-6.5,.866,0;-2,0,0;-2.5,.866,0;0,-.5,0;0,.5,0;-4.5,.366,0;-4.5,1.366,0;1,.5,0;1,-.5,0;-1,.5,0;-1,-.5,0;-5.5,1.366,0;-5.5,.366,0;-3.5,.366,0;-3.5,1.366,0;2.25,.433,0;2.25,-.433,0;-6.75,1.299,0;-6.75,.433,0;-2.25,-.433,0;

Duplicates CHEMBL105749_p0;CHEMBL553063_m2_p0;CHEMBL1989035_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p0.sdf

Formula	C₆H₁₇N₃O
MW	147.22
InChIKey	IOPBADBCYSFPFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	0.9967
PSA	73.3
MR	40.2575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.01164
PM7_Total_Energy_ev	-1819.16983
PM7_Electronic_Energy_ev	-9599.98555
PM7_Dipole_Debye	1.56913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	1.456
PM7_COSMO_Area_square_ang	212.57
PM7_COSMO_Volue_cubic_ang	207.06
PM7_Electron_Affinity_ev	-1.456
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	11.085
PM7_Global_Hardness_ev	5.5425
PM7_Global_Softness_ev	0.18042399639152007
PM7_Chemical_Potential_ev	-4.0865
PM7_Electronigativity_ev	4.0865
PM7_Back_Donation_Energy_ev	-1.385625
PM7_Electrophilicity_ev	1.5064936626071268
OPENEYE_Name	~{N}'-(3-aminopropoxy)propane-1,3-diamine
SMILES	C(CN)CNOCCCN
Canonical_SMILES	NCCCONCCCN
InChI	1/C6H17N3O/c7-3-1-5-9-10-6-2-4-8/h9H,1-8H2
InChI_3D	1S/C6H17N3O/c7-3-1-5-9-10-6-2-4-8/h9H,1-8H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,10/rA:27nCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s5;s4;s6s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-4.5,.866,0;1,0,0;-1,0,0;-5.5,.866,0;-3.5,.866,0;2,0,0;-6.5,.866,0;-2,0,0;-2.5,.866,0;0,-.5,0;0,.5,0;-4.5,.366,0;-4.5,1.366,0;1,.5,0;1,-.5,0;-1,.5,0;-1,-.5,0;-5.5,1.366,0;-5.5,.366,0;-3.5,.366,0;-3.5,1.366,0;2.25,.433,0;2.25,-.433,0;-6.75,1.299,0;-6.75,.433,0;-2.25,-.433,0;
Duplicates	CHEMBL105749_p0;CHEMBL553063_m2_p0;CHEMBL1989035_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p0.sdf