CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111526_s0_p7 (12564)

Formula C₁₂H₁₉N₂

MW 191.3

InChIKey OENQOTXBICIGII-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 2.15

logP 2.5628

PSA 17.33

MR 63.8637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.40624

PM7_Total_Energy_ev -2096.47913

PM7_Electronic_Energy_ev -14134.90342

PM7_Dipole_Debye 9.69532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.266

PM7_LUMO_Energy_ev -4.165

PM7_COSMO_Area_square_ang 242.43

PM7_COSMO_Volue_cubic_ang 263.49

PM7_Electron_Affinity_ev 4.165

PM7_Ionization_Energy_ev 13.266

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -8.7155

PM7_Electronigativity_ev 8.7155

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 8.346329002307439

OPENEYE_Name 3-ethyl-5-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]pyridine

SMILES c1c(cncc1CC)C2CCC[NH+]2C

Canonical_SMILES CCc1cncc(c1)[C@H]1CCC[N@@H+]1C

InChI 1/C12H18N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h7-9,12H,3-6H2,1-2H3/p+1/fC12H19N2/h14H/q+1

InChI_3D 1S/C12H18N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h7-9,12H,3-6H2,1-2H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:10,11,12,6,7,8,1,3,2,5,4,9,13,14/F:m/rA:33cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;;s6;s6;s4s7;;;s5s10;d2s3;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-2.3785,-2.0016,0;-1.7924,-1.1895,0;-3.3297,-1.6932,0;-2.3818,-.3797,0;2.5981,-.505,0;-5.0757,-.8851,0;1.7328,-.0038,0;0,2.0104,0;-3.3363,-.6928,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9449,-2.2506,0;-2.5812,-2.4587,0;-1.4214,-.8544,0;-1.4201,-1.5232,0;-3.4324,-2.1825,0;-3.8272,-1.6432,0;-2.5861,.0766,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-5.0208,-1.382,0;-5.1307,-.3881,0;-5.5727,-.94,0;1.4822,-.4364,0;1.9834,.4289,0;-3.4423,-.2042,0;

Duplicates CHEMBL111526_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p7.sdf

Formula	C₁₂H₁₉N₂
MW	191.3
InChIKey	OENQOTXBICIGII-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	2.15
logP	2.5628
PSA	17.33
MR	63.8637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.40624
PM7_Total_Energy_ev	-2096.47913
PM7_Electronic_Energy_ev	-14134.90342
PM7_Dipole_Debye	9.69532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.266
PM7_LUMO_Energy_ev	-4.165
PM7_COSMO_Area_square_ang	242.43
PM7_COSMO_Volue_cubic_ang	263.49
PM7_Electron_Affinity_ev	4.165
PM7_Ionization_Energy_ev	13.266
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-8.7155
PM7_Electronigativity_ev	8.7155
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	8.346329002307439
OPENEYE_Name	3-ethyl-5-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]pyridine
SMILES	c1c(cncc1CC)C2CCC[NH+]2C
Canonical_SMILES	CCc1cncc(c1)[C@H]1CCC[N@@H+]1C
InChI	1/C12H18N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h7-9,12H,3-6H2,1-2H3/p+1/fC12H19N2/h14H/q+1
InChI_3D	1S/C12H18N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h7-9,12H,3-6H2,1-2H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:10,11,12,6,7,8,1,3,2,5,4,9,13,14/F:m/rA:33cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;;s6;s6;s4s7;;;s5s10;d2s3;s8s9s11;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-2.3785,-2.0016,0;-1.7924,-1.1895,0;-3.3297,-1.6932,0;-2.3818,-.3797,0;2.5981,-.505,0;-5.0757,-.8851,0;1.7328,-.0038,0;0,2.0104,0;-3.3363,-.6928,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9449,-2.2506,0;-2.5812,-2.4587,0;-1.4214,-.8544,0;-1.4201,-1.5232,0;-3.4324,-2.1825,0;-3.8272,-1.6432,0;-2.5861,.0766,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-5.0208,-1.382,0;-5.1307,-.3881,0;-5.5727,-.94,0;1.4822,-.4364,0;1.9834,.4289,0;-3.4423,-.2042,0;
Duplicates	CHEMBL111526_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111526_s0_p7.sdf