CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35648_p0 (11609)

Formula C₁₅H₂₆N₂

MW 234.38

InChIKey UENROKUHQFYYJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 4

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 2.59

logP 2.2209

PSA 6.48

MR 79.385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.5039

PM7_Total_Energy_ev -2566.35323

PM7_Electronic_Energy_ev -21312.35318

PM7_Dipole_Debye 2.8853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.145

PM7_LUMO_Energy_ev 3.024

PM7_COSMO_Area_square_ang 256.02

PM7_COSMO_Volue_cubic_ang 308.72

PM7_Electron_Affinity_ev -3.024

PM7_Ionization_Energy_ev 8.145

PM7_Energy_Gap_ev 11.169

PM7_Global_Hardness_ev 5.5845

PM7_Global_Softness_ev 0.17906706061420002

PM7_Chemical_Potential_ev -2.5605

PM7_Electronigativity_ev 2.5605

PM7_Back_Donation_Energy_ev -1.396125

PM7_Electrophilicity_ev 0.5869961724415794

OPENEYE_Name (1~{R},2~{R},7~{S},9~{S},13~{S},17~{S})-7,13-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane

SMILES C1CCN2CC3CCCN4C3C(C2C1)CCC4

Canonical_SMILES C1CC[C@H]2N(C1)C[C@H]1[C@H]3[C@@H]2CCCN3CCC1

InChI 1/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2

InChI_3D 1S/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/t12-,13+,14+,15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/rA:43cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1;s2;s3;s4;;s5s11;s6;s7s13;s12s13;s9s10s15;s8s11s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:.0014,1.0126,0;;5.2552,.0208,0;3.473,3.0368,0;4.3788,-.4915,0;2.604,2.5267,0;.8727,1.5179,0;.8749,-.5054,0;5.2458,1.0402,0;4.3484,2.5419,0;2.6248,-.4979,0;3.4985,.0102,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;1.7493,.005,0;-.491,.9259,0;-.17,1.4823,0;-.1713,-.4697,0;-.4923,.0873,0;5.7469,.1115,0;5.4293,-.4479,0;3.1486,3.4173,0;3.7911,3.4225,0;4.7023,-.8728,0;4.0595,-.8763,0;2.1126,2.4341,0;2.4286,2.9949,0;.5503,1.9001,0;1.1928,1.902,0;1.1975,-.8874,0;.5541,-.8889,0;5.4107,1.5122,0;5.7391,.9589,0;4.5156,3.0131,0;4.8414,2.4586,0;2.9473,-.88,0;2.3044,-.8817,0;3.9302,.2625,0;3.048,1.779,0;1.3159,.7661,0;3.0621,.7762,0;

Duplicates ChEBI35648_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p0.sdf

Formula	C₁₅H₂₆N₂
MW	234.38
InChIKey	UENROKUHQFYYJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	4
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	2.59
logP	2.2209
PSA	6.48
MR	79.385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.5039
PM7_Total_Energy_ev	-2566.35323
PM7_Electronic_Energy_ev	-21312.35318
PM7_Dipole_Debye	2.8853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.145
PM7_LUMO_Energy_ev	3.024
PM7_COSMO_Area_square_ang	256.02
PM7_COSMO_Volue_cubic_ang	308.72
PM7_Electron_Affinity_ev	-3.024
PM7_Ionization_Energy_ev	8.145
PM7_Energy_Gap_ev	11.169
PM7_Global_Hardness_ev	5.5845
PM7_Global_Softness_ev	0.17906706061420002
PM7_Chemical_Potential_ev	-2.5605
PM7_Electronigativity_ev	2.5605
PM7_Back_Donation_Energy_ev	-1.396125
PM7_Electrophilicity_ev	0.5869961724415794
OPENEYE_Name	(1~{R},2~{R},7~{S},9~{S},13~{S},17~{S})-7,13-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane
SMILES	C1CCN2CC3CCCN4C3C(C2C1)CCC4
Canonical_SMILES	C1CC[C@H]2N(C1)C[C@H]1[C@H]3[C@@H]2CCCN3CCC1
InChI	1/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2
InChI_3D	1S/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/t12-,13+,14+,15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/rA:43cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1;s2;s3;s4;;s5s11;s6;s7s13;s12s13;s9s10s15;s8s11s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:.0014,1.0126,0;;5.2552,.0208,0;3.473,3.0368,0;4.3788,-.4915,0;2.604,2.5267,0;.8727,1.5179,0;.8749,-.5054,0;5.2458,1.0402,0;4.3484,2.5419,0;2.6248,-.4979,0;3.4985,.0102,0;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;1.7493,.005,0;-.491,.9259,0;-.17,1.4823,0;-.1713,-.4697,0;-.4923,.0873,0;5.7469,.1115,0;5.4293,-.4479,0;3.1486,3.4173,0;3.7911,3.4225,0;4.7023,-.8728,0;4.0595,-.8763,0;2.1126,2.4341,0;2.4286,2.9949,0;.5503,1.9001,0;1.1928,1.902,0;1.1975,-.8874,0;.5541,-.8889,0;5.4107,1.5122,0;5.7391,.9589,0;4.5156,3.0131,0;4.8414,2.4586,0;2.9473,-.88,0;2.3044,-.8817,0;3.9302,.2625,0;3.048,1.779,0;1.3159,.7661,0;3.0621,.7762,0;
Duplicates	ChEBI35648_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35648_p0.sdf