CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102897_s0_p7 (3005)

Formula C₁₃H₂₀N₃

MW 218.32

InChIKey HZLFTADBJNHGTM-FGUHVULGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.0547

PSA 30.22

MR 69.3177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.71356

PM7_Total_Energy_ev -2419.20748

PM7_Electronic_Energy_ev -17629.2725

PM7_Dipole_Debye 10.62486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.709

PM7_LUMO_Energy_ev -3.489

PM7_COSMO_Area_square_ang 250.66

PM7_COSMO_Volue_cubic_ang 286.48

PM7_Electron_Affinity_ev 3.489

PM7_Ionization_Energy_ev 12.709

PM7_Energy_Gap_ev 9.22

PM7_Global_Hardness_ev 4.61

PM7_Global_Softness_ev 0.21691973969631237

PM7_Chemical_Potential_ev -8.099

PM7_Electronigativity_ev 8.099

PM7_Back_Donation_Energy_ev -1.1525

PM7_Electrophilicity_ev 7.114295119305857

OPENEYE_Name (3~{R})-3-(5,6-dimethylpyrazin-2-yl)quinuclidin-1-ium

SMILES c1c(nc(c(n1)C)C)C2C[NH+]3CCC2CC3

Canonical_SMILES Cc1nc(cnc1C)[C@H]1C[N@@H+]2CC[C@H]1CC2

InChI 1/C13H19N3/c1-9-10(2)15-13(7-14-9)12-8-16-5-3-11(12)4-6-16/h7,11-12H,3-6,8H2,1-2H3/p+1/fC13H20N3/h16H/q+1

InChI_3D 1S/C13H19N3/c1-9-10(2)15-13(7-14-9)12-8-16-5-3-11(12)4-6-16/h7,11-12H,3-6,8H2,1-2H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:12,13,5,6,7,8,1,9,3,4,11,10,2,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s2s9;s5s6s10;s3;s4;s1d3;s2d4;s7s8s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;/rC:1.7891,-1.0785,0;.7991,-.905,0;1.4895,-2.7873,0;.4995,-2.6137,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;1.8337,-3.7262,0;-.1403,-3.3822,0;2.1294,-2.0188,0;.1494,-1.6717,0;-.7521,2.1473,0;2.1107,-.6957,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;.9514,.1217,0;-.7521,-1.1591,0;1.3643,-3.8983,0;2.3032,-3.554,0;2.0058,-4.1956,0;.2439,-3.7021,0;-.5246,-3.0623,0;-.4603,-3.7665,0;-.7521,2.6473,0;

Duplicates CHEMBL102897_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p7.sdf

Formula	C₁₃H₂₀N₃
MW	218.32
InChIKey	HZLFTADBJNHGTM-FGUHVULGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.0547
PSA	30.22
MR	69.3177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.71356
PM7_Total_Energy_ev	-2419.20748
PM7_Electronic_Energy_ev	-17629.2725
PM7_Dipole_Debye	10.62486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.709
PM7_LUMO_Energy_ev	-3.489
PM7_COSMO_Area_square_ang	250.66
PM7_COSMO_Volue_cubic_ang	286.48
PM7_Electron_Affinity_ev	3.489
PM7_Ionization_Energy_ev	12.709
PM7_Energy_Gap_ev	9.22
PM7_Global_Hardness_ev	4.61
PM7_Global_Softness_ev	0.21691973969631237
PM7_Chemical_Potential_ev	-8.099
PM7_Electronigativity_ev	8.099
PM7_Back_Donation_Energy_ev	-1.1525
PM7_Electrophilicity_ev	7.114295119305857
OPENEYE_Name	(3~{R})-3-(5,6-dimethylpyrazin-2-yl)quinuclidin-1-ium
SMILES	c1c(nc(c(n1)C)C)C2C[NH+]3CCC2CC3
Canonical_SMILES	Cc1nc(cnc1C)[C@H]1C[N@@H+]2CC[C@H]1CC2
InChI	1/C13H19N3/c1-9-10(2)15-13(7-14-9)12-8-16-5-3-11(12)4-6-16/h7,11-12H,3-6,8H2,1-2H3/p+1/fC13H20N3/h16H/q+1
InChI_3D	1S/C13H19N3/c1-9-10(2)15-13(7-14-9)12-8-16-5-3-11(12)4-6-16/h7,11-12H,3-6,8H2,1-2H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:12,13,5,6,7,8,1,9,3,4,11,10,2,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s2s9;s5s6s10;s3;s4;s1d3;s2d4;s7s8s9;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s16;/rC:1.7891,-1.0785,0;.7991,-.905,0;1.4895,-2.7873,0;.4995,-2.6137,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;1.8337,-3.7262,0;-.1403,-3.3822,0;2.1294,-2.0188,0;.1494,-1.6717,0;-.7521,2.1473,0;2.1107,-.6957,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;.9514,.1217,0;-.7521,-1.1591,0;1.3643,-3.8983,0;2.3032,-3.554,0;2.0058,-4.1956,0;.2439,-3.7021,0;-.5246,-3.0623,0;-.4603,-3.7665,0;-.7521,2.6473,0;
Duplicates	CHEMBL102897_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102897_s0_p7.sdf