CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37405_p7 (12064)

Formula C₆H₁₆N₃

MW 130.21

InChIKey ITWBWJFEJCHKSN-HKAZULGRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 25

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 -1.28

logP -0.0306

PSA 40.67

MR 49.9548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.44189

PM7_Total_Energy_ev -1504.65322

PM7_Electronic_Energy_ev -8781.89478

PM7_Dipole_Debye 5.32008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.768

PM7_LUMO_Energy_ev -3.595

PM7_COSMO_Area_square_ang 168.89

PM7_COSMO_Volue_cubic_ang 177.19

PM7_Electron_Affinity_ev 3.595

PM7_Ionization_Energy_ev 12.768

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -8.1815

PM7_Electronigativity_ev 8.1815

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 7.297170200588684

OPENEYE_Name 1,4,7-triazonan-1-ium

SMILES C1CNCC[NH2+]CCN1

Canonical_SMILES [NH2+]1CCNCCNCC1

InChI 1/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2/p+1/fC6H16N3/h7H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4,5,6)(7,8,9)/F:4,3,6,5,1,2,9,7,8/E:(1,3)(2,4)(5,6)(8,9)/rA:25nCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s2s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;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;2.4831,1.7709,0;3.1194,1.5641,0;

Duplicates ChEBI37405_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p7.sdf

Formula	C₆H₁₆N₃
MW	130.21
InChIKey	ITWBWJFEJCHKSN-HKAZULGRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	25
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	-1.28
logP	-0.0306
PSA	40.67
MR	49.9548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.44189
PM7_Total_Energy_ev	-1504.65322
PM7_Electronic_Energy_ev	-8781.89478
PM7_Dipole_Debye	5.32008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.768
PM7_LUMO_Energy_ev	-3.595
PM7_COSMO_Area_square_ang	168.89
PM7_COSMO_Volue_cubic_ang	177.19
PM7_Electron_Affinity_ev	3.595
PM7_Ionization_Energy_ev	12.768
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-8.1815
PM7_Electronigativity_ev	8.1815
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	7.297170200588684
OPENEYE_Name	1,4,7-triazonan-1-ium
SMILES	C1CNCC[NH2+]CCN1
Canonical_SMILES	[NH2+]1CCNCCNCC1
InChI	1/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2/p+1/fC6H16N3/h7H/q+1
InChI_3D	1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4,5,6)(7,8,9)/F:4,3,6,5,1,2,9,7,8/E:(1,3)(2,4)(5,6)(8,9)/rA:25nCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s2s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;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;2.4831,1.7709,0;3.1194,1.5641,0;
Duplicates	ChEBI37405_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37405_p7.sdf