CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105749_p7 (5971)

Formula C₆H₁₉N₃O

MW 149.24

InChIKey IOPBADBCYSFPFZ-VBYFVKDGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 29

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP -1.8375

PSA 76.54

MR 42.7729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 322.09651

PM7_Total_Energy_ev -1831.03729

PM7_Electronic_Energy_ev -9902.90952

PM7_Dipole_Debye 7.70019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.341

PM7_LUMO_Energy_ev -5.937

PM7_COSMO_Area_square_ang 219.76

PM7_COSMO_Volue_cubic_ang 211.13

PM7_Electron_Affinity_ev 5.937

PM7_Ionization_Energy_ev 15.341

PM7_Energy_Gap_ev 9.404

PM7_Global_Hardness_ev 4.702

PM7_Global_Softness_ev 0.21267545725223308

PM7_Chemical_Potential_ev -10.639

PM7_Electronigativity_ev 10.639

PM7_Back_Donation_Energy_ev -1.1755

PM7_Electrophilicity_ev 12.036188962143768

OPENEYE_Name 3-(3-azaniumylpropoxyamino)propylammonium

SMILES C(C[NH3+])CNOCCC[NH3+]

Canonical_SMILES [NH3+]CCCONCCC[NH3+]

InChI 1/C6H17N3O/c7-3-1-5-9-10-6-2-4-8/h9H,1-8H2/p+2/fC6H19N3O/h7-8H/q+2

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

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10/F:m/rA:29nCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHH/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;s7;s8;/rC:;-4.5,-.866,0;1,0,0;-1,0,0;-5.5,-.866,0;-3.5,-.866,0;1,-1,0;-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;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;-5.5,-.366,0;-5.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;1.5,-1,0;.5,-1,0;-6.5,-.366,0;-6.5,-1.366,0;-2.25,.433,0;1,-1.5,0;-7,-.866,0;

Duplicates CHEMBL105749_p7;CHEMBL553063_m2_p7;CHEMBL1989035_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p7.sdf

Formula	C₆H₁₉N₃O
MW	149.24
InChIKey	IOPBADBCYSFPFZ-VBYFVKDGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	29
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	-1.8375
PSA	76.54
MR	42.7729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	322.09651
PM7_Total_Energy_ev	-1831.03729
PM7_Electronic_Energy_ev	-9902.90952
PM7_Dipole_Debye	7.70019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.341
PM7_LUMO_Energy_ev	-5.937
PM7_COSMO_Area_square_ang	219.76
PM7_COSMO_Volue_cubic_ang	211.13
PM7_Electron_Affinity_ev	5.937
PM7_Ionization_Energy_ev	15.341
PM7_Energy_Gap_ev	9.404
PM7_Global_Hardness_ev	4.702
PM7_Global_Softness_ev	0.21267545725223308
PM7_Chemical_Potential_ev	-10.639
PM7_Electronigativity_ev	10.639
PM7_Back_Donation_Energy_ev	-1.1755
PM7_Electrophilicity_ev	12.036188962143768
OPENEYE_Name	3-(3-azaniumylpropoxyamino)propylammonium
SMILES	C(C[NH3+])CNOCCC[NH3+]
Canonical_SMILES	[NH3+]CCCONCCC[NH3+]
InChI	1/C6H17N3O/c7-3-1-5-9-10-6-2-4-8/h9H,1-8H2/p+2/fC6H19N3O/h7-8H/q+2
InChI_3D	1S/C6H17N3O/c7-3-1-5-9-10-6-2-4-8/h9H,1-8H2/p+2
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10/F:m/rA:29nCCCCCCN+N+NOHHHHHHHHHHHHHHHHHHH/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;s7;s8;/rC:;-4.5,-.866,0;1,0,0;-1,0,0;-5.5,-.866,0;-3.5,-.866,0;1,-1,0;-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;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;-5.5,-.366,0;-5.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;1.5,-1,0;.5,-1,0;-6.5,-.366,0;-6.5,-1.366,0;-2.25,.433,0;1,-1.5,0;-7,-.866,0;
Duplicates	CHEMBL105749_p7;CHEMBL553063_m2_p7;CHEMBL1989035_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105749_p7.sdf