CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105667_s0_p0 (5878)

Formula C₁₈H₃₆N₂

MW 280.5

InChIKey PNOYADQUASQUET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 2

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 1

XLogP3 0

XLogP 5.12

logP 4.0289

PSA 6.48

MR 98.034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.31912

PM7_Total_Energy_ev -3070.13899

PM7_Electronic_Energy_ev -24922.12961

PM7_Dipole_Debye 1.89179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev 2.834

PM7_COSMO_Area_square_ang 370.85

PM7_COSMO_Volue_cubic_ang 409.61

PM7_Electron_Affinity_ev -2.834

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 11.336

PM7_Global_Hardness_ev 5.668

PM7_Global_Softness_ev 0.17642907551164433

PM7_Chemical_Potential_ev -2.834

PM7_Electronigativity_ev 2.834

PM7_Back_Donation_Energy_ev -1.417

PM7_Electrophilicity_ev 0.7085

OPENEYE_Name (1~{S},3~{R})-3-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]-1-octyl-piperidine

SMILES C1CC(CN(C1)CCCCCCCC)C2CCCN2C

Canonical_SMILES CCCCCCCCN1CCC[C@H](C1)[C@@H]1CCCN1C

InChI 1/C18H36N2/c1-3-4-5-6-7-8-14-20-15-9-11-17(16-20)18-12-10-13-19(18)2/h17-18H,3-16H2,1-2H3

InChI_3D 1S/C18H36N2/c1-3-4-5-6-7-8-14-20-15-9-11-17(16-20)18-12-10-13-19(18)2/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1

AuxInfo 1/0/N:10,11,12,13,14,15,16,17,1,2,3,4,6,18,5,7,8,9,20,19/rA:56cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s3s7;s4s8;;;s10;s12;s13;s14;s15;s16;s17;s5s7s18;s6s9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;4.1645,.4056,0;;3.5207,1.1728,0;-.8675,1.5027,0;3.6325,-.441,0;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-6,4.0104,0;1.3222,-1.3295,0;-5,4.0104,0;-4,4.0104,0;-3,4.0104,0;-2,4.0104,0;-1,4.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.661,-.2024,0;-1.0376,.0273,0;-1.36,.5838,0;4.5121,.765,0;4.558,.0971,0;.321,-.3833,0;-.321,-.3833,0;3.2866,1.6146,0;3.9354,1.4521,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.0818,-.6604,0;3.4622,-.9111,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.4542,1.2806,0;-6,3.5104,0;-6,4.5104,0;-6.5,4.0104,0;1.6443,-1.712,0;1.0002,-.947,0;.9397,-1.6515,0;-5,4.5104,0;-5,3.5104,0;-4,4.5104,0;-4,3.5104,0;-3,4.5104,0;-3,3.5104,0;-2,4.5104,0;-2,3.5104,0;-1,4.5104,0;-1,3.5104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL105667_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p0.sdf

Formula	C₁₈H₃₆N₂
MW	280.5
InChIKey	PNOYADQUASQUET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	2
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	1
XLogP3	0
XLogP	5.12
logP	4.0289
PSA	6.48
MR	98.034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.31912
PM7_Total_Energy_ev	-3070.13899
PM7_Electronic_Energy_ev	-24922.12961
PM7_Dipole_Debye	1.89179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	2.834
PM7_COSMO_Area_square_ang	370.85
PM7_COSMO_Volue_cubic_ang	409.61
PM7_Electron_Affinity_ev	-2.834
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	11.336
PM7_Global_Hardness_ev	5.668
PM7_Global_Softness_ev	0.17642907551164433
PM7_Chemical_Potential_ev	-2.834
PM7_Electronigativity_ev	2.834
PM7_Back_Donation_Energy_ev	-1.417
PM7_Electrophilicity_ev	0.7085
OPENEYE_Name	(1~{S},3~{R})-3-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]-1-octyl-piperidine
SMILES	C1CC(CN(C1)CCCCCCCC)C2CCCN2C
Canonical_SMILES	CCCCCCCCN1CCC[C@H](C1)[C@@H]1CCCN1C
InChI	1/C18H36N2/c1-3-4-5-6-7-8-14-20-15-9-11-17(16-20)18-12-10-13-19(18)2/h17-18H,3-16H2,1-2H3
InChI_3D	1S/C18H36N2/c1-3-4-5-6-7-8-14-20-15-9-11-17(16-20)18-12-10-13-19(18)2/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1
AuxInfo	1/0/N:10,11,12,13,14,15,16,17,1,2,3,4,6,18,5,7,8,9,20,19/rA:56cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s3s7;s4s8;;;s10;s12;s13;s14;s15;s16;s17;s5s7s18;s6s9s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;4.1645,.4056,0;;3.5207,1.1728,0;-.8675,1.5027,0;3.6325,-.441,0;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;-6,4.0104,0;1.3222,-1.3295,0;-5,4.0104,0;-4,4.0104,0;-3,4.0104,0;-2,4.0104,0;-1,4.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.661,-.2024,0;-1.0376,.0273,0;-1.36,.5838,0;4.5121,.765,0;4.558,.0971,0;.321,-.3833,0;-.321,-.3833,0;3.2866,1.6146,0;3.9354,1.4521,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.0818,-.6604,0;3.4622,-.9111,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.4542,1.2806,0;-6,3.5104,0;-6,4.5104,0;-6.5,4.0104,0;1.6443,-1.712,0;1.0002,-.947,0;.9397,-1.6515,0;-5,4.5104,0;-5,3.5104,0;-4,4.5104,0;-4,3.5104,0;-3,4.5104,0;-3,3.5104,0;-2,4.5104,0;-2,3.5104,0;-1,4.5104,0;-1,3.5104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL105667_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p0.sdf