CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105951_p7 (6220)

Formula C₇H₂₀N₄O

MW 176.26

InChIKey WQMCKPBCJWLQNU-WRURZKPLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -0.0867

PSA 112.76

MR 50.8756

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 294.21757

PM7_Total_Energy_ev -2155.22917

PM7_Electronic_Energy_ev -12220.27339

PM7_Dipole_Debye 9.46493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.665

PM7_LUMO_Energy_ev -5.925

PM7_COSMO_Area_square_ang 246.08

PM7_COSMO_Volue_cubic_ang 237.43

PM7_Electron_Affinity_ev 5.925

PM7_Ionization_Energy_ev 15.665

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -10.795

PM7_Electronigativity_ev 10.795

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 11.964273613963039

OPENEYE_Name 3-(3-azaniumylpropoxy)propyl-(diaminomethylene)ammonium

SMILES C(=[NH+]CCCOCCC[NH3+])(N)N

Canonical_SMILES [NH3+]CCCOCCC[NH]=C(N)N

InChI 1/C7H18N4O/c8-3-1-5-12-6-2-4-11-7(9)10/h1-6,8H2,(H4,9,10,11)/p+2/fC7H20N4O/h8,11H,9-10H2/q+2

InChI_3D 1S/C7H19N4O/c8-3-1-5-12-6-2-4-11-7(9)10/h11H,1-6,8-10H2/p+1

AuxInfo 1/1/N:3,2,5,4,7,6,1,11,9,10,8,12/E:(9,10)/F:m/E:m/rA:32nCCCCCCCN+NNN+OHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;d1s4;s1;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s8;s11;/rC:;2,1.7321,0;4,5.1962,0;1.5,.866,0;4.5,6.0622,0;2.5,2.5981,0;3.5,4.3301,0;1,0,0;-.5,-.866,0;-.5,.866,0;5,6.9282,0;3,3.4641,0;2.433,1.4821,0;1.567,1.9821,0;3.567,5.4462,0;4.433,4.9462,0;1.933,.616,0;1.067,1.116,0;4.933,5.8122,0;4.067,6.3122,0;2.933,2.3481,0;2.067,2.8481,0;3.067,4.5801,0;3.933,4.0801,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;5.433,6.6782,0;4.567,7.1782,0;1.25,-.433,0;5.25,7.3612,0;

Duplicates CHEMBL105951_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p7.sdf

Formula	C₇H₂₀N₄O
MW	176.26
InChIKey	WQMCKPBCJWLQNU-WRURZKPLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-0.0867
PSA	112.76
MR	50.8756
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	294.21757
PM7_Total_Energy_ev	-2155.22917
PM7_Electronic_Energy_ev	-12220.27339
PM7_Dipole_Debye	9.46493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.665
PM7_LUMO_Energy_ev	-5.925
PM7_COSMO_Area_square_ang	246.08
PM7_COSMO_Volue_cubic_ang	237.43
PM7_Electron_Affinity_ev	5.925
PM7_Ionization_Energy_ev	15.665
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-10.795
PM7_Electronigativity_ev	10.795
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	11.964273613963039
OPENEYE_Name	3-(3-azaniumylpropoxy)propyl-(diaminomethylene)ammonium
SMILES	C(=[NH+]CCCOCCC[NH3+])(N)N
Canonical_SMILES	[NH3+]CCCOCCC[NH]=C(N)N
InChI	1/C7H18N4O/c8-3-1-5-12-6-2-4-11-7(9)10/h1-6,8H2,(H4,9,10,11)/p+2/fC7H20N4O/h8,11H,9-10H2/q+2
InChI_3D	1S/C7H19N4O/c8-3-1-5-12-6-2-4-11-7(9)10/h11H,1-6,8-10H2/p+1
AuxInfo	1/1/N:3,2,5,4,7,6,1,11,9,10,8,12/E:(9,10)/F:m/E:m/rA:32nCCCCCCCN+NNN+OHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;d1s4;s1;s1;s5;s6s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s8;s11;/rC:;2,1.7321,0;4,5.1962,0;1.5,.866,0;4.5,6.0622,0;2.5,2.5981,0;3.5,4.3301,0;1,0,0;-.5,-.866,0;-.5,.866,0;5,6.9282,0;3,3.4641,0;2.433,1.4821,0;1.567,1.9821,0;3.567,5.4462,0;4.433,4.9462,0;1.933,.616,0;1.067,1.116,0;4.933,5.8122,0;4.067,6.3122,0;2.933,2.3481,0;2.067,2.8481,0;3.067,4.5801,0;3.933,4.0801,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;5.433,6.6782,0;4.567,7.1782,0;1.25,-.433,0;5.25,7.3612,0;
Duplicates	CHEMBL105951_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105951_p7.sdf