CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103225_s0_p7 (3331)

Formula C₁₂H₁₉N₂

MW 191.3

InChIKey WQDQDLHATTVJSW-QELWTTHENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

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 2.09

logP 2.5628

PSA 17.33

MR 63.8637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.67435

PM7_Total_Energy_ev -2096.52025

PM7_Electronic_Energy_ev -14002.28264

PM7_Dipole_Debye 10.19736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.324

PM7_LUMO_Energy_ev -4.085

PM7_COSMO_Area_square_ang 243.4

PM7_COSMO_Volue_cubic_ang 261.77

PM7_Electron_Affinity_ev 4.085

PM7_Ionization_Energy_ev 13.324

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -8.7045

PM7_Electronigativity_ev 8.7045

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 8.200922204784067

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

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

Canonical_SMILES CCc1ccc(cn1)[C@@H]1CCC[N@H+]1C

InChI 1/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3/p+1/fC12H19N2/h14H/q+1

InChI_3D 1S/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:10,11,12,6,7,1,2,8,3,4,5,9,13,14/F:m/rA:33cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5s10;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;/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;-2.6025,2.4976,0;3.5114,-2.0893,0;-1.735,2.0001,0;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;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;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;2.1081,-1.011,0;

Duplicates CHEMBL103225_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p7.sdf

Formula	C₁₂H₁₉N₂
MW	191.3
InChIKey	WQDQDLHATTVJSW-QELWTTHENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
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	2.09
logP	2.5628
PSA	17.33
MR	63.8637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.67435
PM7_Total_Energy_ev	-2096.52025
PM7_Electronic_Energy_ev	-14002.28264
PM7_Dipole_Debye	10.19736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.324
PM7_LUMO_Energy_ev	-4.085
PM7_COSMO_Area_square_ang	243.4
PM7_COSMO_Volue_cubic_ang	261.77
PM7_Electron_Affinity_ev	4.085
PM7_Ionization_Energy_ev	13.324
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-8.7045
PM7_Electronigativity_ev	8.7045
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	8.200922204784067
OPENEYE_Name	2-ethyl-5-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]pyridine
SMILES	c1cc(ncc1C2CCC[NH+]2C)CC
Canonical_SMILES	CCc1ccc(cn1)[C@@H]1CCC[N@H+]1C
InChI	1/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3/p+1/fC12H19N2/h14H/q+1
InChI_3D	1S/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:10,11,12,6,7,1,2,8,3,4,5,9,13,14/F:m/rA:33cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;s6;s4s7;;;s5s10;s3d5;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;/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;-2.6025,2.4976,0;3.5114,-2.0893,0;-1.735,2.0001,0;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;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;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;2.1081,-1.011,0;
Duplicates	CHEMBL103225_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103225_s0_p7.sdf