CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111759_s0_p0_t1 (12838)

Formula C₁₀H₂₄N₄

MW 200.33

InChIKey VACJHYSOFQSYAC-LXNVBZSXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 1.1844

PSA 89.54

MR 63.8319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 337.0745

PM7_Total_Energy_ev -2282.40703

PM7_Electronic_Energy_ev -14803.22765

PM7_Dipole_Debye 22.83453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.785

PM7_LUMO_Energy_ev -6.377

PM7_COSMO_Area_square_ang 282.52

PM7_COSMO_Volue_cubic_ang 288.52

PM7_Electron_Affinity_ev 6.377

PM7_Ionization_Energy_ev 14.785

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -10.581

PM7_Electronigativity_ev 10.581

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 13.315599548049477

OPENEYE_Name (~{E})-[amino-(4-azaniumylbutylamino)methylene]-(3-methylbut-2-enyl)ammonium

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

Canonical_SMILES [NH3+]CCCCN/C(=[NH]/CC=C(C)C)/N

InChI 1/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)/p+2/fC10H24N4/h11,13-14H,12H2/q+2

InChI_3D 1S/C10H23N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5,13-14H,3-4,6-8,11-12H2,1-2H3/p+1/b14-10+

AuxInfo 1/1/N:4,5,8,7,1,10,9,6,2,3,14,11,12,13/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;;s7;s7;s8;s3;s3s9;w3s6;s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;-.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-3,3.4641,0;-4,3.4641,0;-2,3.4641,0;-5,3.4641,0;.5,2.5981,0;-1,3.4641,0;-1,1.7321,0;-6,3.4641,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-3,2.9641,0;-3,3.9641,0;-4,3.9641,0;-4,2.9641,0;-2,2.9641,0;-2,3.9641,0;-5,3.9641,0;-5,2.9641,0;.75,2.1651,0;.75,3.0311,0;-.75,3.8971,0;-1.5,1.7321,0;-6,3.9641,0;-6,2.9641,0;-6.5,3.4641,0;

Duplicates CHEMBL111759_s0_p0_t1;CHEMBL111759_s0_p7_t0;CHEMBL111759_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t1.sdf

Formula	C₁₀H₂₄N₄
MW	200.33
InChIKey	VACJHYSOFQSYAC-LXNVBZSXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	1.1844
PSA	89.54
MR	63.8319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	337.0745
PM7_Total_Energy_ev	-2282.40703
PM7_Electronic_Energy_ev	-14803.22765
PM7_Dipole_Debye	22.83453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.785
PM7_LUMO_Energy_ev	-6.377
PM7_COSMO_Area_square_ang	282.52
PM7_COSMO_Volue_cubic_ang	288.52
PM7_Electron_Affinity_ev	6.377
PM7_Ionization_Energy_ev	14.785
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-10.581
PM7_Electronigativity_ev	10.581
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	13.315599548049477
OPENEYE_Name	(~{E})-[amino-(4-azaniumylbutylamino)methylene]-(3-methylbut-2-enyl)ammonium
SMILES	C(=C(C)C)C[NH+]=C(N)NCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCN/C(=[NH]/CC=C(C)C)/N
InChI	1/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)/p+2/fC10H24N4/h11,13-14H,12H2/q+2
InChI_3D	1S/C10H23N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5,13-14H,3-4,6-8,11-12H2,1-2H3/p+1/b14-10+
AuxInfo	1/1/N:4,5,8,7,1,10,9,6,2,3,14,11,12,13/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;;s7;s7;s8;s3;s3s9;w3s6;s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;-.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-3,3.4641,0;-4,3.4641,0;-2,3.4641,0;-5,3.4641,0;.5,2.5981,0;-1,3.4641,0;-1,1.7321,0;-6,3.4641,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-3,2.9641,0;-3,3.9641,0;-4,3.9641,0;-4,2.9641,0;-2,2.9641,0;-2,3.9641,0;-5,3.9641,0;-5,2.9641,0;.75,2.1651,0;.75,3.0311,0;-.75,3.8971,0;-1.5,1.7321,0;-6,3.9641,0;-6,2.9641,0;-6.5,3.4641,0;
Duplicates	CHEMBL111759_s0_p0_t1;CHEMBL111759_s0_p7_t0;CHEMBL111759_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t1.sdf