CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30260 (8857)

Formula C₆H₁₀N₆

MW 166.19

InChIKey LVQDKIWDGQRHTE-JMLXEIKVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 0.8457

PSA 102.74

MR 45.4415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.22367

PM7_Total_Energy_ev -1988.11113

PM7_Electronic_Energy_ev -10755.55719

PM7_Dipole_Debye 0.28965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev 0.368

PM7_COSMO_Area_square_ang 199.14

PM7_COSMO_Volue_cubic_ang 193.15

PM7_Electron_Affinity_ev -0.368

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 9.64

PM7_Global_Hardness_ev 4.82

PM7_Global_Softness_ev 0.2074688796680498

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -1.205

PM7_Electrophilicity_ev 2.056048132780083

OPENEYE_Name ~{N}2-cyclopropyl-1,3,5-triazine-2,4,6-triamine

SMILES c1(nc(nc(n1)NC2CC2)N)N

Canonical_SMILES Nc1nc(NC2CC2)nc(n1)N

InChI 1/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/f/h9H,7-8H2

InChI_3D 1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)

AuxInfo 1/1/N:4,5,6,1,2,3,10,11,12,7,8,9/E:(1,2)(4,5)(7,8)(11,12)/F:m/E:m/rA:22nCCCCCCNNNNNNHHHHHHHHHH/rB:;;;s4;s4s5;d1s2;s1d3;d2s3;s1;s2;s3s6;s4;s4;s5;s5;s6;s10;s10;s11;s11;s12;/rC:;.8675,-1.5027,0;1.735,0,0;3.5925,1.6692,0;2.9522,2.4374,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.0262,1.9179,0;3.7623,1.1989,0;2.5202,2.6891,0;3.275,2.8192,0;2.1134,1.5861,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;3.0348,.2462,0;

Duplicates ChEBI30260

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30260.sdf

Formula	C₆H₁₀N₆
MW	166.19
InChIKey	LVQDKIWDGQRHTE-JMLXEIKVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	0.8457
PSA	102.74
MR	45.4415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.22367
PM7_Total_Energy_ev	-1988.11113
PM7_Electronic_Energy_ev	-10755.55719
PM7_Dipole_Debye	0.28965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	0.368
PM7_COSMO_Area_square_ang	199.14
PM7_COSMO_Volue_cubic_ang	193.15
PM7_Electron_Affinity_ev	-0.368
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	9.64
PM7_Global_Hardness_ev	4.82
PM7_Global_Softness_ev	0.2074688796680498
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-1.205
PM7_Electrophilicity_ev	2.056048132780083
OPENEYE_Name	~{N}2-cyclopropyl-1,3,5-triazine-2,4,6-triamine
SMILES	c1(nc(nc(n1)NC2CC2)N)N
Canonical_SMILES	Nc1nc(NC2CC2)nc(n1)N
InChI	1/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/f/h9H,7-8H2
InChI_3D	1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
AuxInfo	1/1/N:4,5,6,1,2,3,10,11,12,7,8,9/E:(1,2)(4,5)(7,8)(11,12)/F:m/E:m/rA:22nCCCCCCNNNNNNHHHHHHHHHH/rB:;;;s4;s4s5;d1s2;s1d3;d2s3;s1;s2;s3s6;s4;s4;s5;s5;s6;s10;s10;s11;s11;s12;/rC:;.8675,-1.5027,0;1.735,0,0;3.5925,1.6692,0;2.9522,2.4374,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.0262,1.9179,0;3.7623,1.1989,0;2.5202,2.6891,0;3.275,2.8192,0;2.1134,1.5861,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;3.0348,.2462,0;
Duplicates	ChEBI30260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30260.sdf