CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102995_s0_p0 (3100)

Formula C₁₂H₁₇N₃

MW 203.29

InChIKey JLOBVGDQVUCSJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.5321

PSA 29.02

MR 63.389

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.67097

PM7_Total_Energy_ev -2261.81005

PM7_Electronic_Energy_ev -15460.20122

PM7_Dipole_Debye 2.36842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 234.59

PM7_COSMO_Volue_cubic_ang 261.11

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 2.6269221493795363

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

SMILES c1c(nc(cn1)C)C2CN3CCC2CC3

Canonical_SMILES Cc1cncc(n1)[C@H]1CN2CC[C@H]1CC2

InChI 1/C12H17N3/c1-9-6-13-7-12(14-9)11-8-15-4-2-10(11)3-5-15/h6-7,10-11H,2-5,8H2,1H3

InChI_3D 1S/C12H17N3/c1-9-6-13-7-12(14-9)11-8-15-4-2-10(11)3-5-15/h6-7,10-11H,2-5,8H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:12,5,6,7,8,2,1,9,4,11,10,3,13,14,15/E:(2,3)(4,5)/rA:32cCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;;s3s9;s5s6s10;s4;s1d2;s3d4;s7s8s9;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/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;3.1254,2.2554,0;3.072,-.3918,0;1.7858,1.1531,0;-.7521,2.1473,0;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;3.5941,2.0813,0;2.6568,2.4296,0;3.2996,2.7241,0;

Duplicates CHEMBL102995_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102995_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102995_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102995_s0_p0.sdf

Formula	C₁₂H₁₇N₃
MW	203.29
InChIKey	JLOBVGDQVUCSJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.5321
PSA	29.02
MR	63.389
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.67097
PM7_Total_Energy_ev	-2261.81005
PM7_Electronic_Energy_ev	-15460.20122
PM7_Dipole_Debye	2.36842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	234.59
PM7_COSMO_Volue_cubic_ang	261.11
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	2.6269221493795363
OPENEYE_Name	(3~{R})-3-(6-methylpyrazin-2-yl)quinuclidine
SMILES	c1c(nc(cn1)C)C2CN3CCC2CC3
Canonical_SMILES	Cc1cncc(n1)[C@H]1CN2CC[C@H]1CC2
InChI	1/C12H17N3/c1-9-6-13-7-12(14-9)11-8-15-4-2-10(11)3-5-15/h6-7,10-11H,2-5,8H2,1H3
InChI_3D	1S/C12H17N3/c1-9-6-13-7-12(14-9)11-8-15-4-2-10(11)3-5-15/h6-7,10-11H,2-5,8H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:12,5,6,7,8,2,1,9,4,11,10,3,13,14,15/E:(2,3)(4,5)/rA:32cCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;;s3s9;s5s6s10;s4;s1d2;s3d4;s7s8s9;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;/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;3.1254,2.2554,0;3.072,-.3918,0;1.7858,1.1531,0;-.7521,2.1473,0;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;3.5941,2.0813,0;2.6568,2.4296,0;3.2996,2.7241,0;
Duplicates	CHEMBL102995_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102995_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102995_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102995_s0_p0.sdf