CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38027_p0 (12214)

Formula C₃H₉N₃

MW 87.12

InChIKey LKLLNYWECKEQIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP -0.3723

PSA 36.09

MR 34.5711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.70021

PM7_Total_Energy_ev -1047.55913

PM7_Electronic_Energy_ev -4607.50693

PM7_Dipole_Debye 3.75615

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev 2.754

PM7_COSMO_Area_square_ang 120.11

PM7_COSMO_Volue_cubic_ang 110.66

PM7_Electron_Affinity_ev -2.754

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 11.997

PM7_Global_Hardness_ev 5.9985

PM7_Global_Softness_ev 0.16670834375260482

PM7_Chemical_Potential_ev -3.2445

PM7_Electronigativity_ev 3.2445

PM7_Back_Donation_Energy_ev -1.499625

PM7_Electrophilicity_ev 0.8774510502625656

OPENEYE_Name 1,3,5-triazinane

SMILES C1NCNCN1

Canonical_SMILES N1CNCNC1

InChI 1/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3)(4,5,6)/rA:15nCCCNNNHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;-.4326,-1.2558,0;.8675,1.0077,0;2.1676,-1.2558,0;

Duplicates ChEBI38027_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p0.sdf

Formula	C₃H₉N₃
MW	87.12
InChIKey	LKLLNYWECKEQIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	-0.3723
PSA	36.09
MR	34.5711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.70021
PM7_Total_Energy_ev	-1047.55913
PM7_Electronic_Energy_ev	-4607.50693
PM7_Dipole_Debye	3.75615
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	2.754
PM7_COSMO_Area_square_ang	120.11
PM7_COSMO_Volue_cubic_ang	110.66
PM7_Electron_Affinity_ev	-2.754
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	11.997
PM7_Global_Hardness_ev	5.9985
PM7_Global_Softness_ev	0.16670834375260482
PM7_Chemical_Potential_ev	-3.2445
PM7_Electronigativity_ev	3.2445
PM7_Back_Donation_Energy_ev	-1.499625
PM7_Electrophilicity_ev	0.8774510502625656
OPENEYE_Name	1,3,5-triazinane
SMILES	C1NCNCN1
Canonical_SMILES	N1CNCNC1
InChI	1/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2
InChI_3D	1S/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3)(4,5,6)/rA:15nCCCNNNHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.4922,-.0878,0;-.1729,.4692,0;1.1885,-1.886,0;.5465,-1.886,0;1.9079,.4692,0;2.2272,-.0878,0;-.4326,-1.2558,0;.8675,1.0077,0;2.1676,-1.2558,0;
Duplicates	ChEBI38027_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38027_p0.sdf