CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37405_p0 (12063)

Formula C₆H₁₅N₃

MW 129.2

InChIKey ITWBWJFEJCHKSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 24

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 -1.28

logP -0.2448

PSA 36.09

MR 48.9921

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.66802

PM7_Total_Energy_ev -1497.59856

PM7_Electronic_Energy_ev -8503.43266

PM7_Dipole_Debye 4.27366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev 2.565

PM7_COSMO_Area_square_ang 165.97

PM7_COSMO_Volue_cubic_ang 173.75

PM7_Electron_Affinity_ev -2.565

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 11.518

PM7_Global_Hardness_ev 5.759

PM7_Global_Softness_ev 0.17364125716270185

PM7_Chemical_Potential_ev -3.194

PM7_Electronigativity_ev 3.194

PM7_Back_Donation_Energy_ev -1.43975

PM7_Electrophilicity_ev 0.8857124500781386

OPENEYE_Name 1,4,7-triazonane

SMILES C1CNCCNCCN1

Canonical_SMILES N1CCNCCNCC1

InChI 1/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2

InChI_3D 1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4,5,6)(7,8,9)/rA:24nCCCCCCNNNHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s2s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;/rC:;.8674,-.4975,0;.8674,1.5125,0;1.7348,1.005,0;2.6864,-.305,0;3.2746,.5046,0;0,1.005,0;1.7346,.0043,0;2.6864,1.3141,0;-.1701,-.4702,0;-.4925,.0864,0;1.1894,-.88,0;.5469,-.8812,0;.5453,1.8949,0;1.1895,1.8949,0;1.5988,1.4862,0;1.9704,1.446,0;3.1194,-.555,0;2.483,-.7618,0;3.6462,.8392,0;3.6462,.17,0;-.4337,1.2537,0;1.7871,-.4929,0;2.8409,1.7896,0;

Duplicates ChEBI37405_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p0.sdf

Formula	C₆H₁₅N₃
MW	129.2
InChIKey	ITWBWJFEJCHKSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	24
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	-1.28
logP	-0.2448
PSA	36.09
MR	48.9921
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.66802
PM7_Total_Energy_ev	-1497.59856
PM7_Electronic_Energy_ev	-8503.43266
PM7_Dipole_Debye	4.27366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	2.565
PM7_COSMO_Area_square_ang	165.97
PM7_COSMO_Volue_cubic_ang	173.75
PM7_Electron_Affinity_ev	-2.565
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	11.518
PM7_Global_Hardness_ev	5.759
PM7_Global_Softness_ev	0.17364125716270185
PM7_Chemical_Potential_ev	-3.194
PM7_Electronigativity_ev	3.194
PM7_Back_Donation_Energy_ev	-1.43975
PM7_Electrophilicity_ev	0.8857124500781386
OPENEYE_Name	1,4,7-triazonane
SMILES	C1CNCCNCCN1
Canonical_SMILES	N1CCNCCNCC1
InChI	1/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2
InChI_3D	1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4,5,6)(7,8,9)/rA:24nCCCCCCNNNHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s2s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;/rC:;.8674,-.4975,0;.8674,1.5125,0;1.7348,1.005,0;2.6864,-.305,0;3.2746,.5046,0;0,1.005,0;1.7346,.0043,0;2.6864,1.3141,0;-.1701,-.4702,0;-.4925,.0864,0;1.1894,-.88,0;.5469,-.8812,0;.5453,1.8949,0;1.1895,1.8949,0;1.5988,1.4862,0;1.9704,1.446,0;3.1194,-.555,0;2.483,-.7618,0;3.6462,.8392,0;3.6462,.17,0;-.4337,1.2537,0;1.7871,-.4929,0;2.8409,1.7896,0;
Duplicates	ChEBI37405_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p0.sdf