CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102560_s0_p7 (2704)

Formula C₁₁H₁₆N₃

MW 190.27

InChIKey JNCZFHRKMBPTOW-OFSGVBHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 0

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 0.42

logP 1.4379

PSA 30.22

MR 59.3857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.98482

PM7_Total_Energy_ev -2118.79133

PM7_Electronic_Energy_ev -14218.30758

PM7_Dipole_Debye 9.54347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.334

PM7_LUMO_Energy_ev -3.741

PM7_COSMO_Area_square_ang 216.95

PM7_COSMO_Volue_cubic_ang 241.59

PM7_Electron_Affinity_ev 3.741

PM7_Ionization_Energy_ev 13.334

PM7_Energy_Gap_ev 9.593

PM7_Global_Hardness_ev 4.7965

PM7_Global_Softness_ev 0.20848535390388825

PM7_Chemical_Potential_ev -8.5375

PM7_Electronigativity_ev 8.5375

PM7_Back_Donation_Energy_ev -1.199125

PM7_Electrophilicity_ev 7.598134707599291

OPENEYE_Name (3~{S})-3-pyrazin-2-ylquinuclidin-1-ium

SMILES c1cnc(cn1)C2C[NH+]3CCC2CC3

Canonical_SMILES C1C[N@H+]2CC[C@@H]1[C@@H](C2)c1nccnc1

InChI 1/C11H15N3/c1-5-14-6-2-9(1)10(8-14)11-7-12-3-4-13-11/h3-4,7,9-10H,1-2,5-6,8H2/p+1/fC11H16N3/h14H/q+1

InChI_3D 1S/C11H15N3/c1-5-14-6-2-9(1)10(8-14)11-7-12-3-4-13-11/h3-4,7,9-10H,1-2,5-6,8H2/p+1/t10-/m1/s1

AuxInfo 1/1/N:5,6,1,2,7,8,3,9,11,10,4,12,13,14/E:(1,2)(5,6)/F:m/E:m/rA:30cCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s4s9;s5s6s10;s1d3;s2d4;s7s8s9;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;/rC:1.7446,-3.4925,0;.7546,-3.3189,0;2.0443,-1.7838,0;1.0543,-1.6102,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;2.3846,-2.7241,0;.4046,-2.3769,0;-.7521,2.1473,0;1.9168,-3.962,0;.4347,-3.7032,0;2.3658,-1.4009,0;.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;-.7521,2.6473,0;

Duplicates CHEMBL102560_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p7.sdf

Formula	C₁₁H₁₆N₃
MW	190.27
InChIKey	JNCZFHRKMBPTOW-OFSGVBHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	0
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	0.42
logP	1.4379
PSA	30.22
MR	59.3857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.98482
PM7_Total_Energy_ev	-2118.79133
PM7_Electronic_Energy_ev	-14218.30758
PM7_Dipole_Debye	9.54347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.334
PM7_LUMO_Energy_ev	-3.741
PM7_COSMO_Area_square_ang	216.95
PM7_COSMO_Volue_cubic_ang	241.59
PM7_Electron_Affinity_ev	3.741
PM7_Ionization_Energy_ev	13.334
PM7_Energy_Gap_ev	9.593
PM7_Global_Hardness_ev	4.7965
PM7_Global_Softness_ev	0.20848535390388825
PM7_Chemical_Potential_ev	-8.5375
PM7_Electronigativity_ev	8.5375
PM7_Back_Donation_Energy_ev	-1.199125
PM7_Electrophilicity_ev	7.598134707599291
OPENEYE_Name	(3~{S})-3-pyrazin-2-ylquinuclidin-1-ium
SMILES	c1cnc(cn1)C2C[NH+]3CCC2CC3
Canonical_SMILES	C1C[N@H+]2CC[C@@H]1[C@@H](C2)c1nccnc1
InChI	1/C11H15N3/c1-5-14-6-2-9(1)10(8-14)11-7-12-3-4-13-11/h3-4,7,9-10H,1-2,5-6,8H2/p+1/fC11H16N3/h14H/q+1
InChI_3D	1S/C11H15N3/c1-5-14-6-2-9(1)10(8-14)11-7-12-3-4-13-11/h3-4,7,9-10H,1-2,5-6,8H2/p+1/t10-/m1/s1
AuxInfo	1/1/N:5,6,1,2,7,8,3,9,11,10,4,12,13,14/E:(1,2)(5,6)/F:m/E:m/rA:30cCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;s4s9;s5s6s10;s1d3;s2d4;s7s8s9;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;/rC:1.7446,-3.4925,0;.7546,-3.3189,0;2.0443,-1.7838,0;1.0543,-1.6102,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;.4589,.0354,0;-.7521,-.6591,0;2.3846,-2.7241,0;.4046,-2.3769,0;-.7521,2.1473,0;1.9168,-3.962,0;.4347,-3.7032,0;2.3658,-1.4009,0;.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;-.7521,2.6473,0;
Duplicates	CHEMBL102560_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102560_s0_p7.sdf