CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103537_s0_p7 (3642)

Formula C₁₃H₂₁N₂

MW 205.32

InChIKey PRZWMEZZLSVZHL-SHPVJOJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 3

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 2.59

logP 2.9529

PSA 17.33

MR 68.6707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.67948

PM7_Total_Energy_ev -2246.47649

PM7_Electronic_Energy_ev -15483.57518

PM7_Dipole_Debye 11.59858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.253

PM7_LUMO_Energy_ev -4.078

PM7_COSMO_Area_square_ang 263.1

PM7_COSMO_Volue_cubic_ang 284.51

PM7_Electron_Affinity_ev 4.078

PM7_Ionization_Energy_ev 13.253

PM7_Energy_Gap_ev 9.175

PM7_Global_Hardness_ev 4.5875

PM7_Global_Softness_ev 0.21798365122615804

PM7_Chemical_Potential_ev -8.6655

PM7_Electronigativity_ev 8.6655

PM7_Back_Donation_Energy_ev -1.146875

PM7_Electrophilicity_ev 8.184293215258856

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

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

Canonical_SMILES CCCc1ccc(cn1)[C@@H]1CCC[N@H+]1C

InChI 1/C13H20N2/c1-3-5-12-8-7-11(10-14-12)13-6-4-9-15(13)2/h7-8,10,13H,3-6,9H2,1-2H3/p+1/fC13H21N2/h15H/q+1

InChI_3D 1S/C13H20N2/c1-3-5-12-8-7-11(10-14-12)13-6-4-9-15(13)2/h7-8,10,13H,3-6,9H2,1-2H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:10,11,13,6,12,7,1,2,8,3,4,5,9,14,15/F:m/rA:36cCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5;s10s12;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;/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;-3.47,2.995,0;3.5114,-2.0893,0;-1.735,2.0001,0;-2.6025,2.4976,0;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;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;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;-2.3538,2.9313,0;-2.8512,2.0638,0;2.1081,-1.011,0;

Duplicates CHEMBL103537_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p7.sdf

Formula	C₁₃H₂₁N₂
MW	205.32
InChIKey	PRZWMEZZLSVZHL-SHPVJOJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	3
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	2.59
logP	2.9529
PSA	17.33
MR	68.6707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.67948
PM7_Total_Energy_ev	-2246.47649
PM7_Electronic_Energy_ev	-15483.57518
PM7_Dipole_Debye	11.59858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.253
PM7_LUMO_Energy_ev	-4.078
PM7_COSMO_Area_square_ang	263.1
PM7_COSMO_Volue_cubic_ang	284.51
PM7_Electron_Affinity_ev	4.078
PM7_Ionization_Energy_ev	13.253
PM7_Energy_Gap_ev	9.175
PM7_Global_Hardness_ev	4.5875
PM7_Global_Softness_ev	0.21798365122615804
PM7_Chemical_Potential_ev	-8.6655
PM7_Electronigativity_ev	8.6655
PM7_Back_Donation_Energy_ev	-1.146875
PM7_Electrophilicity_ev	8.184293215258856
OPENEYE_Name	5-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]-2-propyl-pyridine
SMILES	c1cc(ncc1C2CCC[NH+]2C)CCC
Canonical_SMILES	CCCc1ccc(cn1)[C@@H]1CCC[N@H+]1C
InChI	1/C13H20N2/c1-3-5-12-8-7-11(10-14-12)13-6-4-9-15(13)2/h7-8,10,13H,3-6,9H2,1-2H3/p+1/fC13H21N2/h15H/q+1
InChI_3D	1S/C13H20N2/c1-3-5-12-8-7-11(10-14-12)13-6-4-9-15(13)2/h7-8,10,13H,3-6,9H2,1-2H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:10,11,13,6,12,7,1,2,8,3,4,5,9,14,15/F:m/rA:36cCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5;s10s12;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;/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;-3.47,2.995,0;3.5114,-2.0893,0;-1.735,2.0001,0;-2.6025,2.4976,0;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;-3.7187,2.5613,0;-3.2213,3.4288,0;-3.9037,3.2437,0;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;-2.3538,2.9313,0;-2.8512,2.0638,0;2.1081,-1.011,0;
Duplicates	CHEMBL103537_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103537_s0_p7.sdf