CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105667_s0_p7 (5879)

Formula C₁₈H₃₈N₂

MW 282.51

InChIKey PNOYADQUASQUET-DVTUADGNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 4.4573

PSA 8.88

MR 99.9594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 295.3973

PM7_Total_Energy_ev -3082.30777

PM7_Electronic_Energy_ev -25677.55146

PM7_Dipole_Debye 25.68683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.272

PM7_LUMO_Energy_ev -6.654

PM7_COSMO_Area_square_ang 375.65

PM7_COSMO_Volue_cubic_ang 416.03

PM7_Electron_Affinity_ev 6.654

PM7_Ionization_Energy_ev 14.272

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -10.463

PM7_Electronigativity_ev 10.463

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 14.370486873195064

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

SMILES C1CC(C[NH+](C1)CCCCCCCC)C2CCC[NH+]2C

Canonical_SMILES CCCCCCCC[N@H+]1CCC[C@H](C1)[C@@H]1CCC[N@H+]1C

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/p+2/fC18H38N2/h19-20H/q+2

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/p+2/t17-,18+/m1/s1

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,1,2,3,4,6,18,5,7,8,9,20,19/F:m/rA:58cCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;s20;/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;-5.6376,8.7022,0;2.4214,-1.936,0;-4.9933,7.9374,0;-4.349,7.1727,0;-3.7047,6.4079,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;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;-6.02,8.3801,0;-5.2552,9.0244,0;-5.9597,9.0846,0;2.9167,-2.0044,0;1.9261,-1.8675,0;2.3529,-2.4313,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;2.1613,-.1855,0;

Duplicates CHEMBL105667_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p7.sdf

Formula	C₁₈H₃₈N₂
MW	282.51
InChIKey	PNOYADQUASQUET-DVTUADGNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	4.4573
PSA	8.88
MR	99.9594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	295.3973
PM7_Total_Energy_ev	-3082.30777
PM7_Electronic_Energy_ev	-25677.55146
PM7_Dipole_Debye	25.68683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.272
PM7_LUMO_Energy_ev	-6.654
PM7_COSMO_Area_square_ang	375.65
PM7_COSMO_Volue_cubic_ang	416.03
PM7_Electron_Affinity_ev	6.654
PM7_Ionization_Energy_ev	14.272
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-10.463
PM7_Electronigativity_ev	10.463
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	14.370486873195064
OPENEYE_Name	(1~{S},3~{R})-3-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]-1-octyl-piperidin-1-ium
SMILES	C1CC(C[NH+](C1)CCCCCCCC)C2CCC[NH+]2C
Canonical_SMILES	CCCCCCCC[N@H+]1CCC[C@H](C1)[C@@H]1CCC[N@H+]1C
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/p+2/fC18H38N2/h19-20H/q+2
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/p+2/t17-,18+/m1/s1
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,1,2,3,4,6,18,5,7,8,9,20,19/F:m/rA:58cCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;s20;/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;-5.6376,8.7022,0;2.4214,-1.936,0;-4.9933,7.9374,0;-4.349,7.1727,0;-3.7047,6.4079,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;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;-6.02,8.3801,0;-5.2552,9.0244,0;-5.9597,9.0846,0;2.9167,-2.0044,0;1.9261,-1.8675,0;2.3529,-2.4313,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;2.1613,-.1855,0;
Duplicates	CHEMBL105667_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105667_s0_p7.sdf