CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111469_p7 (12501)

Formula C₆H₁₄N₃

MW 128.2

InChIKey UVMLHMAIUVSYOL-UAWMZUFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP 1.8408

PSA 75.89

MR 40.5445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.57062

PM7_Total_Energy_ev -1478.44801

PM7_Electronic_Energy_ev -7650.21676

PM7_Dipole_Debye 7.0946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.315

PM7_LUMO_Energy_ev -4.08

PM7_COSMO_Area_square_ang 185.53

PM7_COSMO_Volue_cubic_ang 181.17

PM7_Electron_Affinity_ev 4.08

PM7_Ionization_Energy_ev 13.315

PM7_Energy_Gap_ev 9.235

PM7_Global_Hardness_ev 4.6175

PM7_Global_Softness_ev 0.2165674066053059

PM7_Chemical_Potential_ev -8.6975

PM7_Electronigativity_ev 8.6975

PM7_Back_Donation_Energy_ev -1.154375

PM7_Electrophilicity_ev 8.191283838657283

OPENEYE_Name diaminomethylene(3-methylbut-2-enyl)ammonium

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

Canonical_SMILES CC(=CC[NH]=C(N)N)C

InChI 1/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)/p+1/fC6H14N3/h9H,7-8H2/q+1

InChI_3D 1S/C6H14N3/c1-5(2)3-4-9-6(7)8/h3,9H,4,7-8H2,1-2H3

AuxInfo 1/1/N:4,5,1,6,2,3,8,9,7/E:(1,2)(7,8)/F:m/E:m/rA:23nCCCCCCN+NNHHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;d3s6;s3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s8;s8;s9;s9;s7;/rC:;-.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1,3.4641,0;.5,2.5981,0;.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;-1.5,3.4641,0;-.75,3.8971,0;.75,3.0311,0;.75,2.1651,0;-1.5,1.7321,0;

Duplicates CHEMBL111469_p7;CHEMBL2004717_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p7.sdf

Formula	C₆H₁₄N₃
MW	128.2
InChIKey	UVMLHMAIUVSYOL-UAWMZUFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	1.8408
PSA	75.89
MR	40.5445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.57062
PM7_Total_Energy_ev	-1478.44801
PM7_Electronic_Energy_ev	-7650.21676
PM7_Dipole_Debye	7.0946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.315
PM7_LUMO_Energy_ev	-4.08
PM7_COSMO_Area_square_ang	185.53
PM7_COSMO_Volue_cubic_ang	181.17
PM7_Electron_Affinity_ev	4.08
PM7_Ionization_Energy_ev	13.315
PM7_Energy_Gap_ev	9.235
PM7_Global_Hardness_ev	4.6175
PM7_Global_Softness_ev	0.2165674066053059
PM7_Chemical_Potential_ev	-8.6975
PM7_Electronigativity_ev	8.6975
PM7_Back_Donation_Energy_ev	-1.154375
PM7_Electrophilicity_ev	8.191283838657283
OPENEYE_Name	diaminomethylene(3-methylbut-2-enyl)ammonium
SMILES	C(=C(C)C)C[NH+]=C(N)N
Canonical_SMILES	CC(=CC[NH]=C(N)N)C
InChI	1/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)/p+1/fC6H14N3/h9H,7-8H2/q+1
InChI_3D	1S/C6H14N3/c1-5(2)3-4-9-6(7)8/h3,9H,4,7-8H2,1-2H3
AuxInfo	1/1/N:4,5,1,6,2,3,8,9,7/E:(1,2)(7,8)/F:m/E:m/rA:23nCCCCCCN+NNHHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;d3s6;s3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s8;s8;s9;s9;s7;/rC:;-.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1,3.4641,0;.5,2.5981,0;.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;-1.5,3.4641,0;-.75,3.8971,0;.75,3.0311,0;.75,2.1651,0;-1.5,1.7321,0;
Duplicates	CHEMBL111469_p7;CHEMBL2004717_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p7.sdf