CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111580_s0_p7 (12631)

Formula C₁₂H₁₅N₂

MW 187.26

InChIKey NUPUDYKEEJNZRG-DQLSGEMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

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 2.07

logP 1.9817

PSA 17.33

MR 62.0257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.29208

PM7_Total_Energy_ev -2040.50373

PM7_Electronic_Energy_ev -12998.60434

PM7_Dipole_Debye 9.58304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.026

PM7_LUMO_Energy_ev -4.264

PM7_COSMO_Area_square_ang 236.17

PM7_COSMO_Volue_cubic_ang 252.53

PM7_Electron_Affinity_ev 4.264

PM7_Ionization_Energy_ev 13.026

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -8.645

PM7_Electronigativity_ev 8.645

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 8.52956231454006

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

SMILES C#Cc1cc(cnc1)C2CCC[NH+]2C

Canonical_SMILES C#Cc1cncc(c1)[C@H]1CCC[N@@H+]1C

InChI 1/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/p+1/fC12H15N2/h14H/q+1

InChI_3D 1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:1,12,2,8,9,10,3,4,5,6,7,11,13,14/F:m/rA:29cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:t1;;;;s2d3s4;s3d5;;s8;s8;s7s9;;d4s5;s10s11s12;s1;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;/rC:-2.5981,-.505,0;-1.7328,-.0038,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;3.1382,.806,0;2.1421,.9104,0;3.3438,-.1726,0;1.7328,-.0038,0;3.5114,-2.0893,0;0,2.0104,0;2.4793,-.676,0;-3.0307,-.7556,0;0,-.5,0;-1.3012,1.7514,0;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;3.1076,-2.3842,0;3.9152,-1.7944,0;3.8063,-2.4931,0;2.1081,-1.011,0;

Duplicates CHEMBL111580_s0_p7;CHEMBL111659_p7;CHEMBL1788226_p7;CHEMBL2146093_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p7.sdf

Formula	C₁₂H₁₅N₂
MW	187.26
InChIKey	NUPUDYKEEJNZRG-DQLSGEMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
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	2.07
logP	1.9817
PSA	17.33
MR	62.0257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.29208
PM7_Total_Energy_ev	-2040.50373
PM7_Electronic_Energy_ev	-12998.60434
PM7_Dipole_Debye	9.58304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.026
PM7_LUMO_Energy_ev	-4.264
PM7_COSMO_Area_square_ang	236.17
PM7_COSMO_Volue_cubic_ang	252.53
PM7_Electron_Affinity_ev	4.264
PM7_Ionization_Energy_ev	13.026
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-8.645
PM7_Electronigativity_ev	8.645
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	8.52956231454006
OPENEYE_Name	3-ethynyl-5-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]pyridine
SMILES	C#Cc1cc(cnc1)C2CCC[NH+]2C
Canonical_SMILES	C#Cc1cncc(c1)[C@H]1CCC[N@@H+]1C
InChI	1/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/p+1/fC12H15N2/h14H/q+1
InChI_3D	1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:1,12,2,8,9,10,3,4,5,6,7,11,13,14/F:m/rA:29cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:t1;;;;s2d3s4;s3d5;;s8;s8;s7s9;;d4s5;s10s11s12;s1;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;/rC:-2.5981,-.505,0;-1.7328,-.0038,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;3.1382,.806,0;2.1421,.9104,0;3.3438,-.1726,0;1.7328,-.0038,0;3.5114,-2.0893,0;0,2.0104,0;2.4793,-.676,0;-3.0307,-.7556,0;0,-.5,0;-1.3012,1.7514,0;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;3.1076,-2.3842,0;3.9152,-1.7944,0;3.8063,-2.4931,0;2.1081,-1.011,0;
Duplicates	CHEMBL111580_s0_p7;CHEMBL111659_p7;CHEMBL1788226_p7;CHEMBL2146093_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p7.sdf