CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104699_p7 (4890)

Formula C₁₂H₁₇N₂

MW 189.28

InChIKey PWCQAYFBMQDYNV-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 2

Unbranched_Chain 1

Chiral_Centers 0

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 1.99

logP 2.3605

PSA 17.33

MR 61.5907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.71001

PM7_Total_Energy_ev -2069.06507

PM7_Electronic_Energy_ev -13878.58704

PM7_Dipole_Debye 2.26569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.615

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 228.29

PM7_COSMO_Volue_cubic_ang 247.07

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 13.615

PM7_Energy_Gap_ev 9.807

PM7_Global_Hardness_ev 4.9035

PM7_Global_Softness_ev 0.20393596410727033

PM7_Chemical_Potential_ev -8.7115

PM7_Electronigativity_ev 8.7115

PM7_Back_Donation_Energy_ev -1.225875

PM7_Electrophilicity_ev 7.738373840114204

OPENEYE_Name 7-(2-pyridylmethyl)-7-azoniabicyclo[2.2.1]heptane

SMILES c1ccnc(c1)C[NH+]2C3CCC2CC3

Canonical_SMILES c1ccc(nc1)C[N@@H+]1[C@@H]2CC[C@H]1CC2

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

InChI_3D 1S/C12H16N2/c1-2-8-13-10(3-1)9-14-11-4-5-12(14)7-6-11/h1-3,8,11-12H,4-7,9H2/p+1/t11-,12+

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,12,5,10,11,13,14/E:(4,5,6,7)(11,12)/F:m/E:m/rA:31nCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;s8;s6s8;s7s9;s5;d4s5;s10s11s12;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s14;/rC:3.4558,-1.3958,0;3.3312,-2.3881,0;2.6622,-.7872,0;2.4038,-2.7757,0;1.7348,-1.1748,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;.9413,-.5662,0;1.6008,-2.171,0;-.4473,.4988,0;3.9171,-1.203,0;3.7293,-2.6906,0;2.7266,-.2914,0;2.3416,-3.2718,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-.8786,2.0322,0;.637,-.963,0;1.2456,-.1695,0;-.0511,.8038,0;

Duplicates CHEMBL104699_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p7.sdf

Formula	C₁₂H₁₇N₂
MW	189.28
InChIKey	PWCQAYFBMQDYNV-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	2
Unbranched_Chain	1
Chiral_Centers	0
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	1.99
logP	2.3605
PSA	17.33
MR	61.5907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.71001
PM7_Total_Energy_ev	-2069.06507
PM7_Electronic_Energy_ev	-13878.58704
PM7_Dipole_Debye	2.26569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.615
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	228.29
PM7_COSMO_Volue_cubic_ang	247.07
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	13.615
PM7_Energy_Gap_ev	9.807
PM7_Global_Hardness_ev	4.9035
PM7_Global_Softness_ev	0.20393596410727033
PM7_Chemical_Potential_ev	-8.7115
PM7_Electronigativity_ev	8.7115
PM7_Back_Donation_Energy_ev	-1.225875
PM7_Electrophilicity_ev	7.738373840114204
OPENEYE_Name	7-(2-pyridylmethyl)-7-azoniabicyclo[2.2.1]heptane
SMILES	c1ccnc(c1)C[NH+]2C3CCC2CC3
Canonical_SMILES	c1ccc(nc1)C[N@@H+]1[C@@H]2CC[C@H]1CC2
InChI	1/C12H16N2/c1-2-8-13-10(3-1)9-14-11-4-5-12(14)7-6-11/h1-3,8,11-12H,4-7,9H2/p+1/fC12H17N2/h14H/q+1
InChI_3D	1S/C12H16N2/c1-2-8-13-10(3-1)9-14-11-4-5-12(14)7-6-11/h1-3,8,11-12H,4-7,9H2/p+1/t11-,12+
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,12,5,10,11,13,14/E:(4,5,6,7)(11,12)/F:m/E:m/rA:31nCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;s8;s6s8;s7s9;s5;d4s5;s10s11s12;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s14;/rC:3.4558,-1.3958,0;3.3312,-2.3881,0;2.6622,-.7872,0;2.4038,-2.7757,0;1.7348,-1.1748,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;.9413,-.5662,0;1.6008,-2.171,0;-.4473,.4988,0;3.9171,-1.203,0;3.7293,-2.6906,0;2.7266,-.2914,0;2.3416,-3.2718,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-.8786,2.0322,0;.637,-.963,0;1.2456,-.1695,0;-.0511,.8038,0;
Duplicates	CHEMBL104699_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104699_p7.sdf