CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35989_p0 (11708)

Formula C₇H₁₄N₂

MW 126.2

InChIKey DYQFUHFIBUCCMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP -0.1165

PSA 6.48

MR 45.157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.54004

PM7_Total_Energy_ev -1421.0086

PM7_Electronic_Energy_ev -8230.34103

PM7_Dipole_Debye 0.91058

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev 2.699

PM7_COSMO_Area_square_ang 159.35

PM7_COSMO_Volue_cubic_ang 168.06

PM7_Electron_Affinity_ev -2.699

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 11.23

PM7_Global_Hardness_ev 5.615

PM7_Global_Softness_ev 0.17809439002671415

PM7_Chemical_Potential_ev -2.916

PM7_Electronigativity_ev 2.916

PM7_Back_Donation_Energy_ev -1.40375

PM7_Electrophilicity_ev 0.757173285841496

OPENEYE_Name 1,5-diazabicyclo[3.2.2]nonane

SMILES C1CN2CCN(C1)CC2

Canonical_SMILES C1CN2CCN(C1)CC2

InChI 1/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2

InChI_3D 1S/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5,6,7)(8,9)/rA:23nCCCCCCCNNHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2s4s5;s3s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.4973,1.0167,0;-.4794,-1.0284,0;-2.4852,.5367,0;-.8742,.5363,0;-2.4781,-.5915,0;-.8685,-.5932,0;-1.604,1.2537,0;-1.5837,-1.2921,0;.3883,.315,0;.3941,-.3077,0;-.5028,1.5167,0;-.0108,1.1321,0;.0093,-1.1339,0;-.474,-1.5284,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;

Duplicates ChEBI35989_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p0.sdf

Formula	C₇H₁₄N₂
MW	126.2
InChIKey	DYQFUHFIBUCCMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	-0.1165
PSA	6.48
MR	45.157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.54004
PM7_Total_Energy_ev	-1421.0086
PM7_Electronic_Energy_ev	-8230.34103
PM7_Dipole_Debye	0.91058
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	2.699
PM7_COSMO_Area_square_ang	159.35
PM7_COSMO_Volue_cubic_ang	168.06
PM7_Electron_Affinity_ev	-2.699
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	11.23
PM7_Global_Hardness_ev	5.615
PM7_Global_Softness_ev	0.17809439002671415
PM7_Chemical_Potential_ev	-2.916
PM7_Electronigativity_ev	2.916
PM7_Back_Donation_Energy_ev	-1.40375
PM7_Electrophilicity_ev	0.757173285841496
OPENEYE_Name	1,5-diazabicyclo[3.2.2]nonane
SMILES	C1CN2CCN(C1)CC2
Canonical_SMILES	C1CN2CCN(C1)CC2
InChI	1/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2
InChI_3D	1S/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5,6,7)(8,9)/rA:23nCCCCCCCNNHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2s4s5;s3s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-.4973,1.0167,0;-.4794,-1.0284,0;-2.4852,.5367,0;-.8742,.5363,0;-2.4781,-.5915,0;-.8685,-.5932,0;-1.604,1.2537,0;-1.5837,-1.2921,0;.3883,.315,0;.3941,-.3077,0;-.5028,1.5167,0;-.0108,1.1321,0;.0093,-1.1339,0;-.474,-1.5284,0;-2.9718,.4218,0;-2.706,.9853,0;-.6274,.9711,0;-.3904,.4099,0;-2.6915,-1.0437,0;-2.9663,-.4837,0;-.3855,-.464,0;-.6211,-1.0277,0;
Duplicates	ChEBI35989_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35989_p0.sdf