CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03056_p0 (3331)

Formula C₁₀H₂₀N₂

MW 168.28

InChIKey QDVBKXJMLILLLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.491

PSA 15.27

MR 59.4837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.06209

PM7_Total_Energy_ev -1870.8823

PM7_Electronic_Energy_ev -12328.63597

PM7_Dipole_Debye 2.2301

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev 2.699

PM7_COSMO_Area_square_ang 215.32

PM7_COSMO_Volue_cubic_ang 232.1

PM7_Electron_Affinity_ev -2.699

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 11.245

PM7_Global_Hardness_ev 5.6225

PM7_Global_Softness_ev 0.17785682525566918

PM7_Chemical_Potential_ev -2.9235

PM7_Electronigativity_ev 2.9235

PM7_Back_Donation_Energy_ev -1.405625

PM7_Electrophilicity_ev 0.7600580035571365

OPENEYE_Name 1-(4-piperidyl)piperidine

SMILES C1CCN(CC1)C2CCNCC2

Canonical_SMILES C1CCN(CC1)C1CCNCC1

InChI 1/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2

InChI_3D 1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,7,10,11,12/E:(2,3)(4,5)(6,7)(8,9)/rA:32nCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s4s5;s8s9;s6s7s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.3457,4.6988,0;.9845,3.5848,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,5.4694,0;1.6299,4.3555,0;0,3.7604,0;1.2908,5.3017,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,4.4475,0;-.6678,5.0812,0;1.4175,3.3348,0;.813,3.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,5.7182,0;.4684,5.9401,0;2.0636,4.6042,0;1.9509,3.9722,0;-.4922,3.6726,0;1.6118,5.685,0;

Duplicates DB03056_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p0.sdf

Formula	C₁₀H₂₀N₂
MW	168.28
InChIKey	QDVBKXJMLILLLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.491
PSA	15.27
MR	59.4837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.06209
PM7_Total_Energy_ev	-1870.8823
PM7_Electronic_Energy_ev	-12328.63597
PM7_Dipole_Debye	2.2301
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	2.699
PM7_COSMO_Area_square_ang	215.32
PM7_COSMO_Volue_cubic_ang	232.1
PM7_Electron_Affinity_ev	-2.699
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	11.245
PM7_Global_Hardness_ev	5.6225
PM7_Global_Softness_ev	0.17785682525566918
PM7_Chemical_Potential_ev	-2.9235
PM7_Electronigativity_ev	2.9235
PM7_Back_Donation_Energy_ev	-1.405625
PM7_Electrophilicity_ev	0.7600580035571365
OPENEYE_Name	1-(4-piperidyl)piperidine
SMILES	C1CCN(CC1)C2CCNCC2
Canonical_SMILES	C1CCN(CC1)C1CCNCC1
InChI	1/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2
InChI_3D	1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,7,10,11,12/E:(2,3)(4,5)(6,7)(8,9)/rA:32nCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s4s5;s8s9;s6s7s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.3457,4.6988,0;.9845,3.5848,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,5.4694,0;1.6299,4.3555,0;0,3.7604,0;1.2908,5.3017,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,4.4475,0;-.6678,5.0812,0;1.4175,3.3348,0;.813,3.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,5.7182,0;.4684,5.9401,0;2.0636,4.6042,0;1.9509,3.9722,0;-.4922,3.6726,0;1.6118,5.685,0;
Duplicates	DB03056_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p0.sdf