CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111580_s0_p0 (12630)

Formula C₁₂H₁₄N₂

MW 186.26

InChIKey NUPUDYKEEJNZRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 1.7675

PSA 16.13

MR 61.063

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.76203

PM7_Total_Energy_ev -2033.32087

PM7_Electronic_Energy_ev -12672.93795

PM7_Dipole_Debye 3.12522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 234.91

PM7_COSMO_Volue_cubic_ang 251.03

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.6070855633802816

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

SMILES C#Cc1cc(cnc1)C2CCCN2C

Canonical_SMILES C#Cc1cncc(c1)[C@H]1CCCN1C

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

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/t12-/m1/s1

AuxInfo 1/0/N:1,12,2,8,9,10,3,4,5,6,7,11,13,14/rA:28cCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:t1;;;;s2d3s4;s3d5;;s8;s8;s7s9;;d4s5;s10s11s12;s1;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:-2.5981,-.505,0;-1.7328,-.0038,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7295,-1.6257,0;1.1435,-.8136,0;2.6807,-1.3172,0;1.7328,-.0038,0;3.4991,.2671,0;0,2.0104,0;2.6873,-.3169,0;-3.0307,-.7556,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.296,-1.8747,0;1.9323,-2.0828,0;.7724,-.4784,0;.7711,-1.1473,0;2.7834,-1.8066,0;3.1782,-1.2673,0;1.9371,.4526,0;3.7911,-.1388,0;3.2071,.673,0;3.905,.5591,0;

Duplicates CHEMBL111580_s0_p0;CHEMBL111659_p0;CHEMBL1788226_p0;CHEMBL2146093_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p0.sdf

Formula	C₁₂H₁₄N₂
MW	186.26
InChIKey	NUPUDYKEEJNZRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	1.7675
PSA	16.13
MR	61.063
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.76203
PM7_Total_Energy_ev	-2033.32087
PM7_Electronic_Energy_ev	-12672.93795
PM7_Dipole_Debye	3.12522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	234.91
PM7_COSMO_Volue_cubic_ang	251.03
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.6070855633802816
OPENEYE_Name	3-ethynyl-5-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]pyridine
SMILES	C#Cc1cc(cnc1)C2CCCN2C
Canonical_SMILES	C#Cc1cncc(c1)[C@H]1CCCN1C
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
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/t12-/m1/s1
AuxInfo	1/0/N:1,12,2,8,9,10,3,4,5,6,7,11,13,14/rA:28cCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:t1;;;;s2d3s4;s3d5;;s8;s8;s7s9;;d4s5;s10s11s12;s1;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:-2.5981,-.505,0;-1.7328,-.0038,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7295,-1.6257,0;1.1435,-.8136,0;2.6807,-1.3172,0;1.7328,-.0038,0;3.4991,.2671,0;0,2.0104,0;2.6873,-.3169,0;-3.0307,-.7556,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.296,-1.8747,0;1.9323,-2.0828,0;.7724,-.4784,0;.7711,-1.1473,0;2.7834,-1.8066,0;3.1782,-1.2673,0;1.9371,.4526,0;3.7911,-.1388,0;3.2071,.673,0;3.905,.5591,0;
Duplicates	CHEMBL111580_s0_p0;CHEMBL111659_p0;CHEMBL1788226_p0;CHEMBL2146093_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111580_s0_p0.sdf