CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35988_p0 (11706)

Formula C₇H₁₄N₂

MW 126.2

InChIKey HYTQTNKKOHXGKR-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 0.65

logP 0.2311

PSA 6.48

MR 45.157

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.93725

PM7_Total_Energy_ev -1421.25276

PM7_Electronic_Energy_ev -8251.26143

PM7_Dipole_Debye 1.94533

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev 2.721

PM7_COSMO_Area_square_ang 159.26

PM7_COSMO_Volue_cubic_ang 166.96

PM7_Electron_Affinity_ev -2.721

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 11.195

PM7_Global_Hardness_ev 5.5975

PM7_Global_Softness_ev 0.1786511835640911

PM7_Chemical_Potential_ev -2.8765

PM7_Electronigativity_ev 2.8765

PM7_Back_Donation_Energy_ev -1.399375

PM7_Electrophilicity_ev 0.739102478785172

OPENEYE_Name 1,5-diazabicyclo[3.3.1]nonane

SMILES C1CN2CCCN(C1)C2

Canonical_SMILES C1CN2CCCN(C1)C2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4,5,6)(8,9)/rA:23nCCCCCCCNNHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s3s5s7;s4s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-2.6548,-.0422,0;-.4065,.9296,0;-.3714,-.9285,0;-2.2848,.9024,0;-2.2483,-.9718,0;-.9657,-.0215,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;.3914,.3111,0;.4011,-.2985,0;-3.0455,-.3542,0;-3.0573,.2544,0;-.3497,1.4264,0;.0879,1.0039,0;.1253,-.9857,0;-.296,-1.4228,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-.5619,.2734,0;-.5513,-.3013,0;

Duplicates ChEBI35988_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p0.sdf

Formula	C₇H₁₄N₂
MW	126.2
InChIKey	HYTQTNKKOHXGKR-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	0.65
logP	0.2311
PSA	6.48
MR	45.157
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.93725
PM7_Total_Energy_ev	-1421.25276
PM7_Electronic_Energy_ev	-8251.26143
PM7_Dipole_Debye	1.94533
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	2.721
PM7_COSMO_Area_square_ang	159.26
PM7_COSMO_Volue_cubic_ang	166.96
PM7_Electron_Affinity_ev	-2.721
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	11.195
PM7_Global_Hardness_ev	5.5975
PM7_Global_Softness_ev	0.1786511835640911
PM7_Chemical_Potential_ev	-2.8765
PM7_Electronigativity_ev	2.8765
PM7_Back_Donation_Energy_ev	-1.399375
PM7_Electrophilicity_ev	0.739102478785172
OPENEYE_Name	1,5-diazabicyclo[3.3.1]nonane
SMILES	C1CN2CCCN(C1)C2
Canonical_SMILES	C1CN2CCCN(C1)C2
InChI	1/C7H14N2/c1-3-8-5-2-6-9(4-1)7-8/h1-7H2
InChI_3D	1S/C7H14N2/c1-3-8-5-2-6-9(4-1)7-8/h1-7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4,5,6)(8,9)/rA:23nCCCCCCCNNHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s3s5s7;s4s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-2.6548,-.0422,0;-.4065,.9296,0;-.3714,-.9285,0;-2.2848,.9024,0;-2.2483,-.9718,0;-.9657,-.0215,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;.3914,.3111,0;.4011,-.2985,0;-3.0455,-.3542,0;-3.0573,.2544,0;-.3497,1.4264,0;.0879,1.0039,0;.1253,-.9857,0;-.296,-1.4228,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-.5619,.2734,0;-.5513,-.3013,0;
Duplicates	ChEBI35988_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35988_p0.sdf