CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111008_p0 (11929)

Formula C₁₂H₁₅N₃

MW 201.27

InChIKey VXTZUYSBQCAVOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.1032

PSA 37.81

MR 63.4537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.27499

PM7_Total_Energy_ev -2233.40051

PM7_Electronic_Energy_ev -14762.00372

PM7_Dipole_Debye 3.16335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 228.81

PM7_COSMO_Volue_cubic_ang 251.41

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.96022621539893

OPENEYE_Name (1~{S},6~{S})-2-pyridazin-3-yl-9-azabicyclo[4.2.1]non-2-ene

SMILES c1cc(nnc1)C2=CCCC3CCC2N3

Canonical_SMILES c1ccc(nn1)C1=CCC[C@@H]2N[C@H]1CC2

InChI 1/C12H15N3/c1-3-9-6-7-11(14-9)10(4-1)12-5-2-8-13-15-12/h2,4-5,8-9,11,14H,1,3,6-7H2

InChI_3D 1S/C12H15N3/c1-3-9-6-7-11(14-9)10(4-1)12-5-2-8-13-15-12/h2,4-5,8-9,11,14H,1,3,6-7H2/t9-,11-/m0/s1

AuxInfo 1/0/N:7,1,8,5,2,10,9,3,12,6,11,4,13,15,14/rA:30cCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s4d5;s5;s7;;s9;s6s9;s8s10;d3;d4s13;s11s12;s1;s2;s3;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;/rC:.1571,-2.9598,0;.0083,-1.971,0;-.6306,-3.5841,0;-.9204,-1.6003,0;;-1.0651,-.6108,0;0,1.2341,0;-1.0651,1.8574,0;-3.2148,.0057,0;-3.2085,1.2397,0;-2.0492,-.3801,0;-2.0366,1.6206,0;-1.5671,-3.2196,0;-1.7081,-2.2246,0;-1.3125,.6131,0;.6223,-3.1433,0;.4002,-1.6604,0;-.5561,-4.0786,0;.4326,-.2506,0;.1728,1.7033,0;.4922,1.1463,0;-1.3077,2.2946,0;-.7075,2.2069,0;-3.3214,-.4828,0;-3.7118,.0606,0;-3.7059,1.1891,0;-3.3117,1.7289,0;-2.185,-.8613,0;-2.1732,2.1016,0;-.8125,.6093,0;

Duplicates CHEMBL111008_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p0.sdf

Formula	C₁₂H₁₅N₃
MW	201.27
InChIKey	VXTZUYSBQCAVOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.1032
PSA	37.81
MR	63.4537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.27499
PM7_Total_Energy_ev	-2233.40051
PM7_Electronic_Energy_ev	-14762.00372
PM7_Dipole_Debye	3.16335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	228.81
PM7_COSMO_Volue_cubic_ang	251.41
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.96022621539893
OPENEYE_Name	(1~{S},6~{S})-2-pyridazin-3-yl-9-azabicyclo[4.2.1]non-2-ene
SMILES	c1cc(nnc1)C2=CCCC3CCC2N3
Canonical_SMILES	c1ccc(nn1)C1=CCC[C@@H]2N[C@H]1CC2
InChI	1/C12H15N3/c1-3-9-6-7-11(14-9)10(4-1)12-5-2-8-13-15-12/h2,4-5,8-9,11,14H,1,3,6-7H2
InChI_3D	1S/C12H15N3/c1-3-9-6-7-11(14-9)10(4-1)12-5-2-8-13-15-12/h2,4-5,8-9,11,14H,1,3,6-7H2/t9-,11-/m0/s1
AuxInfo	1/0/N:7,1,8,5,2,10,9,3,12,6,11,4,13,15,14/rA:30cCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s4d5;s5;s7;;s9;s6s9;s8s10;d3;d4s13;s11s12;s1;s2;s3;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;/rC:.1571,-2.9598,0;.0083,-1.971,0;-.6306,-3.5841,0;-.9204,-1.6003,0;;-1.0651,-.6108,0;0,1.2341,0;-1.0651,1.8574,0;-3.2148,.0057,0;-3.2085,1.2397,0;-2.0492,-.3801,0;-2.0366,1.6206,0;-1.5671,-3.2196,0;-1.7081,-2.2246,0;-1.3125,.6131,0;.6223,-3.1433,0;.4002,-1.6604,0;-.5561,-4.0786,0;.4326,-.2506,0;.1728,1.7033,0;.4922,1.1463,0;-1.3077,2.2946,0;-.7075,2.2069,0;-3.3214,-.4828,0;-3.7118,.0606,0;-3.7059,1.1891,0;-3.3117,1.7289,0;-2.185,-.8613,0;-2.1732,2.1016,0;-.8125,.6093,0;
Duplicates	CHEMBL111008_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p0.sdf