CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103566_s0_p7 (3673)

Formula C₁₅H₂₅N₂

MW 233.38

InChIKey BDIDSZSQSQZXNC-PLPMLCOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.7331

PSA 17.33

MR 78.2847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.52151

PM7_Total_Energy_ev -2546.40247

PM7_Electronic_Energy_ev -18458.54318

PM7_Dipole_Debye 15.13164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.126

PM7_LUMO_Energy_ev -4.065

PM7_COSMO_Area_square_ang 302.88

PM7_COSMO_Volue_cubic_ang 326.84

PM7_Electron_Affinity_ev 4.065

PM7_Ionization_Energy_ev 13.126

PM7_Energy_Gap_ev 9.061

PM7_Global_Hardness_ev 4.5305

PM7_Global_Softness_ev 0.2207261891623441

PM7_Chemical_Potential_ev -8.5955

PM7_Electronigativity_ev 8.5955

PM7_Back_Donation_Energy_ev -1.132625

PM7_Electrophilicity_ev 8.153914606555567

OPENEYE_Name 5-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]-2-pentyl-pyridine

SMILES c1cc(ncc1C2CCC[NH+]2C)CCCCC

Canonical_SMILES CCCCCc1ccc(cn1)[C@H]1CCC[N@@H+]1C

InChI 1/C15H24N2/c1-3-4-5-7-14-10-9-13(12-16-14)15-8-6-11-17(15)2/h9-10,12,15H,3-8,11H2,1-2H3/p+1/fC15H25N2/h17H/q+1

InChI_3D 1S/C15H24N2/c1-3-4-5-7-14-10-9-13(12-16-14)15-8-6-11-17(15)2/h9-10,12,15H,3-8,11H2,1-2H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:10,11,13,15,14,6,12,7,1,2,8,3,4,5,9,16,17/F:m/rA:42cCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5;s10;s12;s13s14;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.1382,.806,0;2.1421,.9104,0;3.3438,-.1726,0;1.7328,-.0038,0;-5.205,3.9899,0;3.5114,-2.0893,0;-1.735,2.0001,0;-4.3375,3.4925,0;-2.6025,2.4976,0;-3.47,2.995,0;0,2.0104,0;2.4793,-.676,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.1385,1.306,0;3.6355,.8575,0;1.6668,1.0655,0;2.2463,1.3994,0;3.8194,-.0182,0;3.5479,-.629,0;1.4386,-.408,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-4.9563,4.4237,0;3.1076,-2.3842,0;3.8063,-2.4931,0;3.9152,-1.7944,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.2213,3.4288,0;-3.7187,2.5613,0;2.1081,-1.011,0;

Duplicates CHEMBL103566_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p7.sdf

Formula	C₁₅H₂₅N₂
MW	233.38
InChIKey	BDIDSZSQSQZXNC-PLPMLCOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.7331
PSA	17.33
MR	78.2847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.52151
PM7_Total_Energy_ev	-2546.40247
PM7_Electronic_Energy_ev	-18458.54318
PM7_Dipole_Debye	15.13164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.126
PM7_LUMO_Energy_ev	-4.065
PM7_COSMO_Area_square_ang	302.88
PM7_COSMO_Volue_cubic_ang	326.84
PM7_Electron_Affinity_ev	4.065
PM7_Ionization_Energy_ev	13.126
PM7_Energy_Gap_ev	9.061
PM7_Global_Hardness_ev	4.5305
PM7_Global_Softness_ev	0.2207261891623441
PM7_Chemical_Potential_ev	-8.5955
PM7_Electronigativity_ev	8.5955
PM7_Back_Donation_Energy_ev	-1.132625
PM7_Electrophilicity_ev	8.153914606555567
OPENEYE_Name	5-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]-2-pentyl-pyridine
SMILES	c1cc(ncc1C2CCC[NH+]2C)CCCCC
Canonical_SMILES	CCCCCc1ccc(cn1)[C@H]1CCC[N@@H+]1C
InChI	1/C15H24N2/c1-3-4-5-7-14-10-9-13(12-16-14)15-8-6-11-17(15)2/h9-10,12,15H,3-8,11H2,1-2H3/p+1/fC15H25N2/h17H/q+1
InChI_3D	1S/C15H24N2/c1-3-4-5-7-14-10-9-13(12-16-14)15-8-6-11-17(15)2/h9-10,12,15H,3-8,11H2,1-2H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:10,11,13,15,14,6,12,7,1,2,8,3,4,5,9,16,17/F:m/rA:42cCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5;s10;s12;s13s14;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.1382,.806,0;2.1421,.9104,0;3.3438,-.1726,0;1.7328,-.0038,0;-5.205,3.9899,0;3.5114,-2.0893,0;-1.735,2.0001,0;-4.3375,3.4925,0;-2.6025,2.4976,0;-3.47,2.995,0;0,2.0104,0;2.4793,-.676,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.1385,1.306,0;3.6355,.8575,0;1.6668,1.0655,0;2.2463,1.3994,0;3.8194,-.0182,0;3.5479,-.629,0;1.4386,-.408,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-4.9563,4.4237,0;3.1076,-2.3842,0;3.8063,-2.4931,0;3.9152,-1.7944,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.0888,3.9262,0;-4.5862,3.0587,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.2213,3.4288,0;-3.7187,2.5613,0;2.1081,-1.011,0;
Duplicates	CHEMBL103566_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103566_s0_p7.sdf