CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38789_p7 (12478)

Formula C₄H₁₃N₄

MW 117.17

InChIKey ZNXALBRTUNJVIH-NXRIYVJWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP -0.2822

PSA 52.7

MR 47.0575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.65045

PM7_Total_Energy_ev -1403.81614

PM7_Electronic_Energy_ev -7496.65397

PM7_Dipole_Debye 3.13875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.103

PM7_LUMO_Energy_ev -3.545

PM7_COSMO_Area_square_ang 148.42

PM7_COSMO_Volue_cubic_ang 148.69

PM7_Electron_Affinity_ev 3.545

PM7_Ionization_Energy_ev 14.103

PM7_Energy_Gap_ev 10.558

PM7_Global_Hardness_ev 5.279

PM7_Global_Softness_ev 0.18942981625307823

PM7_Chemical_Potential_ev -8.824

PM7_Electronigativity_ev 8.824

PM7_Back_Donation_Energy_ev -1.31975

PM7_Electrophilicity_ev 7.3747846182989205

OPENEYE_Name 1,3,5,7-tetrazocan-1-ium

SMILES C1NCNC[NH2+]CN1

Canonical_SMILES N1CNC[NH2+]CNC1

InChI 1/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2/p+1/fC4H13N4/h5H/q+1

InChI_3D 1S/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6,7,8)/F:3,4,1,2,8,6,7,5/E:(1,2)(3,4)(6,7)/rA:21nCCCCNNNN+HHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;/rC:.005,1.005,0;.7107,-.7106,0;1.7258,1.7156,0;2.4263,.0051,0;;.7208,1.7156,0;1.7157,-.7106,0;2.4366,1.005,0;-.4785,.8778,0;-.2432,1.439,0;.8401,-1.1936,0;.2777,-.9606,0;1.5964,2.1986,0;2.1588,1.9656,0;2.91,.1318,0;2.6758,-.4282,0;-.4624,-.1902,0;.5303,2.1779,0;1.9079,-1.1722,0;2.688,1.4372,0;2.9187,.8723,0;

Duplicates ChEBI38789_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p7.sdf

Formula	C₄H₁₃N₄
MW	117.17
InChIKey	ZNXALBRTUNJVIH-NXRIYVJWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	-0.2822
PSA	52.7
MR	47.0575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.65045
PM7_Total_Energy_ev	-1403.81614
PM7_Electronic_Energy_ev	-7496.65397
PM7_Dipole_Debye	3.13875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.103
PM7_LUMO_Energy_ev	-3.545
PM7_COSMO_Area_square_ang	148.42
PM7_COSMO_Volue_cubic_ang	148.69
PM7_Electron_Affinity_ev	3.545
PM7_Ionization_Energy_ev	14.103
PM7_Energy_Gap_ev	10.558
PM7_Global_Hardness_ev	5.279
PM7_Global_Softness_ev	0.18942981625307823
PM7_Chemical_Potential_ev	-8.824
PM7_Electronigativity_ev	8.824
PM7_Back_Donation_Energy_ev	-1.31975
PM7_Electrophilicity_ev	7.3747846182989205
OPENEYE_Name	1,3,5,7-tetrazocan-1-ium
SMILES	C1NCNC[NH2+]CN1
Canonical_SMILES	N1CNC[NH2+]CNC1
InChI	1/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2/p+1/fC4H13N4/h5H/q+1
InChI_3D	1S/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6,7,8)/F:3,4,1,2,8,6,7,5/E:(1,2)(3,4)(6,7)/rA:21nCCCCNNNN+HHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;/rC:.005,1.005,0;.7107,-.7106,0;1.7258,1.7156,0;2.4263,.0051,0;;.7208,1.7156,0;1.7157,-.7106,0;2.4366,1.005,0;-.4785,.8778,0;-.2432,1.439,0;.8401,-1.1936,0;.2777,-.9606,0;1.5964,2.1986,0;2.1588,1.9656,0;2.91,.1318,0;2.6758,-.4282,0;-.4624,-.1902,0;.5303,2.1779,0;1.9079,-1.1722,0;2.688,1.4372,0;2.9187,.8723,0;
Duplicates	ChEBI38789_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p7.sdf