CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102998_s0_p0 (3104)

Formula C₁₃H₁₉N₃O

MW 233.31

InChIKey CDCPGNZUXREYIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.6224

PSA 38.25

MR 69.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.08427

PM7_Total_Energy_ev -2706.66915

PM7_Electronic_Energy_ev -19170.90694

PM7_Dipole_Debye 3.33818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 262.66

PM7_COSMO_Volue_cubic_ang 294.4

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 2.7203176691729323

OPENEYE_Name (3~{R})-3-(6-ethoxypyrazin-2-yl)quinuclidine

SMILES c1c(nc(cn1)OCC)C2CN3CCC2CC3

Canonical_SMILES CCOc1cncc(n1)[C@H]1CN2CC[C@H]1CC2

InChI 1/C13H19N3O/c1-2-17-13-8-14-7-12(15-13)11-9-16-5-3-10(11)4-6-16/h7-8,10-11H,2-6,9H2,1H3

InChI_3D 1S/C13H19N3O/c1-2-17-13-8-14-7-12(15-13)11-9-16-5-3-10(11)4-6-16/h7-8,10-11H,2-6,9H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:12,13,5,6,7,8,1,2,9,11,10,3,4,14,15,16,17/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;;s3s9;s5s6s10;;s12;s1d2;s3d4;s7s8s9;s4s13;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;/rC:2.087,-.5643,0;3.4202,.5456,0;1.4439,.2081,0;2.7771,1.3181,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;1.8502,3.7962,0;2.4878,3.0258,0;3.072,-.3918,0;1.7858,1.1531,0;-.7521,2.1473,0;3.1254,2.2554,0;1.9148,-1.0338,0;3.913,.6299,0;.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;.629,-.4348,0;-.7521,-1.1591,0;2.2354,4.115,0;1.4651,3.4774,0;1.5314,4.1813,0;2.873,3.3446,0;2.1027,2.707,0;

Duplicates CHEMBL102998_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102998_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102998_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102998_s0_p0.sdf

Formula	C₁₃H₁₉N₃O
MW	233.31
InChIKey	CDCPGNZUXREYIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.6224
PSA	38.25
MR	69.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.08427
PM7_Total_Energy_ev	-2706.66915
PM7_Electronic_Energy_ev	-19170.90694
PM7_Dipole_Debye	3.33818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	262.66
PM7_COSMO_Volue_cubic_ang	294.4
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	2.7203176691729323
OPENEYE_Name	(3~{R})-3-(6-ethoxypyrazin-2-yl)quinuclidine
SMILES	c1c(nc(cn1)OCC)C2CN3CCC2CC3
Canonical_SMILES	CCOc1cncc(n1)[C@H]1CN2CC[C@H]1CC2
InChI	1/C13H19N3O/c1-2-17-13-8-14-7-12(15-13)11-9-16-5-3-10(11)4-6-16/h7-8,10-11H,2-6,9H2,1H3
InChI_3D	1S/C13H19N3O/c1-2-17-13-8-14-7-12(15-13)11-9-16-5-3-10(11)4-6-16/h7-8,10-11H,2-6,9H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:12,13,5,6,7,8,1,2,9,11,10,3,4,14,15,16,17/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;;s3s9;s5s6s10;;s12;s1d2;s3d4;s7s8s9;s4s13;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;/rC:2.087,-.5643,0;3.4202,.5456,0;1.4439,.2081,0;2.7771,1.3181,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;1.8502,3.7962,0;2.4878,3.0258,0;3.072,-.3918,0;1.7858,1.1531,0;-.7521,2.1473,0;3.1254,2.2554,0;1.9148,-1.0338,0;3.913,.6299,0;.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;.629,-.4348,0;-.7521,-1.1591,0;2.2354,4.115,0;1.4651,3.4774,0;1.5314,4.1813,0;2.873,3.3446,0;2.1027,2.707,0;
Duplicates	CHEMBL102998_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102998_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102998_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102998_s0_p0.sdf