CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111008_p7 (11930)

Formula C₁₂H₁₆N₃

MW 202.28

InChIKey VXTZUYSBQCAVOJ-PXVFQQNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.3174

PSA 42.39

MR 64.4164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.06548

PM7_Total_Energy_ev -2240.78748

PM7_Electronic_Energy_ev -15097.42922

PM7_Dipole_Debye 9.19495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.318

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 230.09

PM7_COSMO_Volue_cubic_ang 253.64

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 13.318

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -8.6825

PM7_Electronigativity_ev 8.6825

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 8.131356514939057

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

SMILES c1cc(nnc1)C2=CCCC3CCC2[NH2+]3

Canonical_SMILES c1ccc(nn1)C1=CCC[C@@H]2[NH2+][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/p+1/fC12H16N3/h14H/q+1

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/p+1/t9-,11-/m0/s1

AuxInfo 1/1/N:7,1,8,5,2,10,9,3,12,6,11,4,13,15,14/F:m/rA:31cCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/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;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;-.9387,.9452,0;-.9437,.2755,0;

Duplicates CHEMBL111008_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p7.sdf

Formula	C₁₂H₁₆N₃
MW	202.28
InChIKey	VXTZUYSBQCAVOJ-PXVFQQNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.3174
PSA	42.39
MR	64.4164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.06548
PM7_Total_Energy_ev	-2240.78748
PM7_Electronic_Energy_ev	-15097.42922
PM7_Dipole_Debye	9.19495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.318
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	230.09
PM7_COSMO_Volue_cubic_ang	253.64
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	13.318
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-8.6825
PM7_Electronigativity_ev	8.6825
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	8.131356514939057
OPENEYE_Name	(1~{S},6~{S})-2-pyridazin-3-yl-9-azoniabicyclo[4.2.1]non-2-ene
SMILES	c1cc(nnc1)C2=CCCC3CCC2[NH2+]3
Canonical_SMILES	c1ccc(nn1)C1=CCC[C@@H]2[NH2+][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/p+1/fC12H16N3/h14H/q+1
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/p+1/t9-,11-/m0/s1
AuxInfo	1/1/N:7,1,8,5,2,10,9,3,12,6,11,4,13,15,14/F:m/rA:31cCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/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;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;-.9387,.9452,0;-.9437,.2755,0;
Duplicates	CHEMBL111008_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111008_p7.sdf