CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38789_p0 (12477)

Formula C₄H₁₂N₄

MW 116.17

InChIKey ZNXALBRTUNJVIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP -0.4964

PSA 48.12

MR 46.0948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.73393

PM7_Total_Energy_ev -1396.86956

PM7_Electronic_Energy_ev -7228.99719

PM7_Dipole_Debye 4.97011

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev 2.739

PM7_COSMO_Area_square_ang 145.65

PM7_COSMO_Volue_cubic_ang 146.06

PM7_Electron_Affinity_ev -2.739

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 11.468

PM7_Global_Hardness_ev 5.734

PM7_Global_Softness_ev 0.17439832577607256

PM7_Chemical_Potential_ev -2.995

PM7_Electronigativity_ev 2.995

PM7_Back_Donation_Energy_ev -1.4335

PM7_Electrophilicity_ev 0.7821786710847576

OPENEYE_Name 1,3,5,7-tetrazocane

SMILES C1NCNCNCN1

Canonical_SMILES N1CNCNCNC1

InChI 1/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6,7,8)/rA:20nCCCCNNNNHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:.7158,.7106,0;-.005,-1.005,0;2.4316,0,0;1.7107,-1.7156,0;;1.7208,.7106,0;.7057,-1.7156,0;2.4213,-.9999,0;.2834,.9617,0;.8458,1.1934,0;-.2557,-1.4376,0;-.4875,-.874,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;-.4611,.1933,0;1.9121,1.1726,0;.5144,-2.1775,0;2.8826,-1.1928,0;

Duplicates ChEBI38789_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p0.sdf

Formula	C₄H₁₂N₄
MW	116.17
InChIKey	ZNXALBRTUNJVIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	-0.4964
PSA	48.12
MR	46.0948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.73393
PM7_Total_Energy_ev	-1396.86956
PM7_Electronic_Energy_ev	-7228.99719
PM7_Dipole_Debye	4.97011
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	2.739
PM7_COSMO_Area_square_ang	145.65
PM7_COSMO_Volue_cubic_ang	146.06
PM7_Electron_Affinity_ev	-2.739
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	11.468
PM7_Global_Hardness_ev	5.734
PM7_Global_Softness_ev	0.17439832577607256
PM7_Chemical_Potential_ev	-2.995
PM7_Electronigativity_ev	2.995
PM7_Back_Donation_Energy_ev	-1.4335
PM7_Electrophilicity_ev	0.7821786710847576
OPENEYE_Name	1,3,5,7-tetrazocane
SMILES	C1NCNCNCN1
Canonical_SMILES	N1CNCNCNC1
InChI	1/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2
InChI_3D	1S/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6,7,8)/rA:20nCCCCNNNNHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:.7158,.7106,0;-.005,-1.005,0;2.4316,0,0;1.7107,-1.7156,0;;1.7208,.7106,0;.7057,-1.7156,0;2.4213,-.9999,0;.2834,.9617,0;.8458,1.1934,0;-.2557,-1.4376,0;-.4875,-.874,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;-.4611,.1933,0;1.9121,1.1726,0;.5144,-2.1775,0;2.8826,-1.1928,0;
Duplicates	ChEBI38789_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38789_p0.sdf