CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105374_s0_p7 (5577)

Formula C₁₂H₁₇N₂

MW 189.28

InChIKey YJYPZLAZNIGNRP-VNHQYABTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 0

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 1.77

logP 2.3905

PSA 17.33

MR 61.5907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.33704

PM7_Total_Energy_ev -2069.14114

PM7_Electronic_Energy_ev -14087.30699

PM7_Dipole_Debye 7.17187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.683

PM7_LUMO_Energy_ev -4.147

PM7_COSMO_Area_square_ang 219.81

PM7_COSMO_Volue_cubic_ang 245.39

PM7_Electron_Affinity_ev 4.147

PM7_Ionization_Energy_ev 13.683

PM7_Energy_Gap_ev 9.536

PM7_Global_Hardness_ev 4.768

PM7_Global_Softness_ev 0.20973154362416108

PM7_Chemical_Potential_ev -8.915

PM7_Electronigativity_ev 8.915

PM7_Back_Donation_Energy_ev -1.192

PM7_Electrophilicity_ev 8.334440541107382

OPENEYE_Name (2~{S})-2-(3-pyridyl)quinuclidin-1-ium

SMILES c1cc(cnc1)C2CC3CC[NH+]2CC3

Canonical_SMILES c1ccc(cn1)[C@@H]1C[C@@H]2CC[N@H+]1CC2

InChI 1/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2/p+1/fC12H17N2/h14H/q+1

InChI_3D 1S/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,6,7,3,9,10,8,4,12,5,11,13,14/E:(3,4)(6,7)/F:m/E:m/rA:31cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;;s6;s7;s5s8;s6s7s8;d3s4;s9s10s11;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;/rC:.767,4.79,0;.4253,3.8501,0;1.7573,4.962,0;2.0543,3.2526,0;1.0639,3.0806,0;;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;2.406,4.1942,0;-.7521,2.1473,0;.446,5.1733,0;-.0673,3.7645,0;1.9281,5.432,0;2.3736,2.8679,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;-.7521,2.6473,0;

Duplicates CHEMBL105374_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105374_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105374_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105374_s0_p7.sdf

Formula	C₁₂H₁₇N₂
MW	189.28
InChIKey	YJYPZLAZNIGNRP-VNHQYABTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	0
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	1.77
logP	2.3905
PSA	17.33
MR	61.5907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.33704
PM7_Total_Energy_ev	-2069.14114
PM7_Electronic_Energy_ev	-14087.30699
PM7_Dipole_Debye	7.17187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.683
PM7_LUMO_Energy_ev	-4.147
PM7_COSMO_Area_square_ang	219.81
PM7_COSMO_Volue_cubic_ang	245.39
PM7_Electron_Affinity_ev	4.147
PM7_Ionization_Energy_ev	13.683
PM7_Energy_Gap_ev	9.536
PM7_Global_Hardness_ev	4.768
PM7_Global_Softness_ev	0.20973154362416108
PM7_Chemical_Potential_ev	-8.915
PM7_Electronigativity_ev	8.915
PM7_Back_Donation_Energy_ev	-1.192
PM7_Electrophilicity_ev	8.334440541107382
OPENEYE_Name	(2~{S})-2-(3-pyridyl)quinuclidin-1-ium
SMILES	c1cc(cnc1)C2CC3CC[NH+]2CC3
Canonical_SMILES	c1ccc(cn1)[C@@H]1C[C@@H]2CC[N@H+]1CC2
InChI	1/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2/p+1/fC12H17N2/h14H/q+1
InChI_3D	1S/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,6,7,3,9,10,8,4,12,5,11,13,14/E:(3,4)(6,7)/F:m/E:m/rA:31cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;;s6;s7;s5s8;s6s7s8;d3s4;s9s10s11;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;/rC:.767,4.79,0;.4253,3.8501,0;1.7573,4.962,0;2.0543,3.2526,0;1.0639,3.0806,0;;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;2.406,4.1942,0;-.7521,2.1473,0;.446,5.1733,0;-.0673,3.7645,0;1.9281,5.432,0;2.3736,2.8679,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;-.7521,2.6473,0;
Duplicates	CHEMBL105374_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105374_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105374_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105374_s0_p7.sdf