CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38041_p7 (12221)

Formula C₃H₁₀N₃

MW 88.13

InChIKey VWKKSBDTNICZRS-WOUCVOMTNA-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 -0.72

logP -0.1581

PSA 40.67

MR 35.5338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.64878

PM7_Total_Energy_ev -1053.85695

PM7_Electronic_Energy_ev -4739.34313

PM7_Dipole_Debye 6.20173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.639

PM7_LUMO_Energy_ev -4.758

PM7_COSMO_Area_square_ang 125.27

PM7_COSMO_Volue_cubic_ang 115.8

PM7_Electron_Affinity_ev 4.758

PM7_Ionization_Energy_ev 13.639

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -9.1985

PM7_Electronigativity_ev 9.1985

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 9.527350776939533

OPENEYE_Name 1,2,4-triazinan-1-ium

SMILES C1C[NH2+]NCN1

Canonical_SMILES C1CNCN[NH2+]1

InChI 1/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2/p+1/fC3H10N3/h5H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:16nCCCNN+NHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s1;s2;s2;s3;s3;s4;s5;s6;s5;/rC:;0,1.0052,0;1.735,0,0;.8675,-.4975,0;.8675,1.5129,0;1.735,1.0052,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;.8675,-.9975,0;.5454,1.8953,0;2.1687,1.2539,0;1.1896,1.8953,0;

Duplicates ChEBI38041_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p7.sdf

Formula	C₃H₁₀N₃
MW	88.13
InChIKey	VWKKSBDTNICZRS-WOUCVOMTNA-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	-0.72
logP	-0.1581
PSA	40.67
MR	35.5338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.64878
PM7_Total_Energy_ev	-1053.85695
PM7_Electronic_Energy_ev	-4739.34313
PM7_Dipole_Debye	6.20173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.639
PM7_LUMO_Energy_ev	-4.758
PM7_COSMO_Area_square_ang	125.27
PM7_COSMO_Volue_cubic_ang	115.8
PM7_Electron_Affinity_ev	4.758
PM7_Ionization_Energy_ev	13.639
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-9.1985
PM7_Electronigativity_ev	9.1985
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	9.527350776939533
OPENEYE_Name	1,2,4-triazinan-1-ium
SMILES	C1C[NH2+]NCN1
Canonical_SMILES	C1CNCN[NH2+]1
InChI	1/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2/p+1/fC3H10N3/h5H/q+1
InChI_3D	1S/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:16nCCCNN+NHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s1;s2;s2;s3;s3;s4;s5;s6;s5;/rC:;0,1.0052,0;1.735,0,0;.8675,-.4975,0;.8675,1.5129,0;1.735,1.0052,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;.8675,-.9975,0;.5454,1.8953,0;2.1687,1.2539,0;1.1896,1.8953,0;
Duplicates	ChEBI38041_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38041_p7.sdf