CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38027_p7 (12215)

Formula C₃H₁₀N₃

MW 88.13

InChIKey LKLLNYWECKEQIB-HVMXAUOYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP -0.1581

PSA 40.67

MR 35.5338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.59123

PM7_Total_Energy_ev -1054.42794

PM7_Electronic_Energy_ev -4819.53305

PM7_Dipole_Debye 5.15254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.69

PM7_LUMO_Energy_ev -4.141

PM7_COSMO_Area_square_ang 122.73

PM7_COSMO_Volue_cubic_ang 113.74

PM7_Electron_Affinity_ev 4.141

PM7_Ionization_Energy_ev 14.69

PM7_Energy_Gap_ev 10.549

PM7_Global_Hardness_ev 5.2745

PM7_Global_Softness_ev 0.18959143046734286

PM7_Chemical_Potential_ev -9.4155

PM7_Electronigativity_ev 9.4155

PM7_Back_Donation_Energy_ev -1.318625

PM7_Electrophilicity_ev 8.403795644136885

OPENEYE_Name 1,3,5-triazinan-1-ium

SMILES C1NC[NH2+]CN1

Canonical_SMILES C1NC[NH2+]CN1

InChI 1/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2/p+1/fC3H10N3/h4H/q+1

InChI_3D 1S/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2,3)(4,5,6)/F:2,3,1,6,4,5/E:(1,2)(5,6)/rA:16nCCCNNN+HHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3001,.2469,0;1.3001,.2469,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI38027_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p7.sdf

Formula	C₃H₁₀N₃
MW	88.13
InChIKey	LKLLNYWECKEQIB-HVMXAUOYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	-0.1581
PSA	40.67
MR	35.5338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.59123
PM7_Total_Energy_ev	-1054.42794
PM7_Electronic_Energy_ev	-4819.53305
PM7_Dipole_Debye	5.15254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.69
PM7_LUMO_Energy_ev	-4.141
PM7_COSMO_Area_square_ang	122.73
PM7_COSMO_Volue_cubic_ang	113.74
PM7_Electron_Affinity_ev	4.141
PM7_Ionization_Energy_ev	14.69
PM7_Energy_Gap_ev	10.549
PM7_Global_Hardness_ev	5.2745
PM7_Global_Softness_ev	0.18959143046734286
PM7_Chemical_Potential_ev	-9.4155
PM7_Electronigativity_ev	9.4155
PM7_Back_Donation_Energy_ev	-1.318625
PM7_Electrophilicity_ev	8.403795644136885
OPENEYE_Name	1,3,5-triazinan-1-ium
SMILES	C1NC[NH2+]CN1
Canonical_SMILES	C1NC[NH2+]CN1
InChI	1/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2/p+1/fC3H10N3/h4H/q+1
InChI_3D	1S/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2,3)(4,5,6)/F:2,3,1,6,4,5/E:(1,2)(5,6)/rA:16nCCCNNN+HHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3001,.2469,0;1.3001,.2469,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI38027_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p7.sdf