CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111469_p0 (12500)

Formula C₆H₁₃N₃

MW 127.19

InChIKey UVMLHMAIUVSYOL-UNXFWZPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP 1.6266

PSA 64.4

MR 39.5818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.26259

PM7_Total_Energy_ev -1470.56801

PM7_Electronic_Energy_ev -7308.58869

PM7_Dipole_Debye 3.44939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev 1.491

PM7_COSMO_Area_square_ang 185.08

PM7_COSMO_Volue_cubic_ang 176.34

PM7_Electron_Affinity_ev -1.491

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 10.128

PM7_Global_Hardness_ev 5.064

PM7_Global_Softness_ev 0.19747235387045814

PM7_Chemical_Potential_ev -3.573

PM7_Electronigativity_ev 3.573

PM7_Back_Donation_Energy_ev -1.266

PM7_Electrophilicity_ev 1.2604985189573459

OPENEYE_Name 2-(3-methylbut-2-enyl)guanidine

SMILES C(=C(C)C)CN=C(N)N

Canonical_SMILES CC(=CCN=C(N)N)C

InChI 1/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)/f/h7-8H2

InChI_3D 1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)

AuxInfo 1/1/N:4,5,1,6,2,3,8,9,7/E:(1,2)(7,8)/F:m/E:m/rA:22nCCCCCCNNNHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;d3s6;s3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s8;s8;s9;s9;/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;

Duplicates CHEMBL111469_p0;CHEMBL2004717_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p0.sdf

Formula	C₆H₁₃N₃
MW	127.19
InChIKey	UVMLHMAIUVSYOL-UNXFWZPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	1.6266
PSA	64.4
MR	39.5818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.26259
PM7_Total_Energy_ev	-1470.56801
PM7_Electronic_Energy_ev	-7308.58869
PM7_Dipole_Debye	3.44939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	1.491
PM7_COSMO_Area_square_ang	185.08
PM7_COSMO_Volue_cubic_ang	176.34
PM7_Electron_Affinity_ev	-1.491
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	10.128
PM7_Global_Hardness_ev	5.064
PM7_Global_Softness_ev	0.19747235387045814
PM7_Chemical_Potential_ev	-3.573
PM7_Electronigativity_ev	3.573
PM7_Back_Donation_Energy_ev	-1.266
PM7_Electrophilicity_ev	1.2604985189573459
OPENEYE_Name	2-(3-methylbut-2-enyl)guanidine
SMILES	C(=C(C)C)CN=C(N)N
Canonical_SMILES	CC(=CCN=C(N)N)C
InChI	1/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)/f/h7-8H2
InChI_3D	1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)
AuxInfo	1/1/N:4,5,1,6,2,3,8,9,7/E:(1,2)(7,8)/F:m/E:m/rA:22nCCCCCCNNNHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;d3s6;s3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s8;s8;s9;s9;/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;
Duplicates	CHEMBL111469_p0;CHEMBL2004717_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111469_p0.sdf