CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187746 (2529679)

Formula C₁₃H₁₅N₇

MW 269.31

InChIKey BUFUIFIHVRNDHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.3082

PSA 74.31

MR 73.617

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.71587

PM7_Total_Energy_ev -3099.53095

PM7_Electronic_Energy_ev -22330.02923

PM7_Dipole_Debye 8.88775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 288.23

PM7_COSMO_Volue_cubic_ang 330.42

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -5.283

PM7_Electronigativity_ev 5.283

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 3.247624970909937

OPENEYE_Name 2-[1-[(1-ethyl-5-methyl-pyrazol-3-yl)methyl]tetrazol-5-yl]pyridine

SMILES c1ccnc(c1)c2nnnn2Cc3cc(n(n3)CC)C

Canonical_SMILES CCn1nc(cc1C)Cn1nnnc1c1ccccn1

InChI 1/C13H15N7/c1-3-19-10(2)8-11(16-19)9-20-13(15-17-18-20)12-6-4-5-7-14-12/h4-8H,3,9H2,1-2H3

InChI_3D 1S/C13H15N7/c1-3-19-10(2)8-11(16-19)9-20-13(15-17-18-20)12-6-4-5-7-14-12/h4-8H,3,9H2,1-2H3

AuxInfo 1/0/N:11,10,13,1,2,3,5,4,12,8,7,6,9,14,16,15,17,18,19,20/rA:35nCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;s6;s8;;s7;s11;d5s6;d7;d9;s16;d17;s8s13s15;s9s12s18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;3.9675,-.7779,0;-.8675,1.5027,0;.8675,1.5027,0;3.0544,-.3702,0;3.8592,-1.7735,0;1.735,2.0001,0;4.6007,-2.4444,0;2.0617,-3.8058,0;2.8504,.6087,0;2.4705,-2.8932,0;0,2.0104,0;2.3798,-1.1089,0;1.8394,2.9947,0;2.8195,3.2005,0;3.3202,2.3329,0;2.8792,-1.9806,0;2.6465,1.5877,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.4011,-.5289,0;-1.3012,1.7514,0;4.2652,-2.8152,0;4.9361,-2.0737,0;4.9714,-2.7799,0;2.518,-4.0102,0;1.6054,-3.6014,0;1.8573,-4.2621,0;3.3399,.7107,0;2.3609,.5068,0;2.0141,-2.6888,0;2.9268,-3.0976,0;

Duplicates CHEMBL5187746

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187746.sdf

Formula	C₁₃H₁₅N₇
MW	269.31
InChIKey	BUFUIFIHVRNDHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.3082
PSA	74.31
MR	73.617
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.71587
PM7_Total_Energy_ev	-3099.53095
PM7_Electronic_Energy_ev	-22330.02923
PM7_Dipole_Debye	8.88775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	288.23
PM7_COSMO_Volue_cubic_ang	330.42
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-5.283
PM7_Electronigativity_ev	5.283
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	3.247624970909937
OPENEYE_Name	2-[1-[(1-ethyl-5-methyl-pyrazol-3-yl)methyl]tetrazol-5-yl]pyridine
SMILES	c1ccnc(c1)c2nnnn2Cc3cc(n(n3)CC)C
Canonical_SMILES	CCn1nc(cc1C)Cn1nnnc1c1ccccn1
InChI	1/C13H15N7/c1-3-19-10(2)8-11(16-19)9-20-13(15-17-18-20)12-6-4-5-7-14-12/h4-8H,3,9H2,1-2H3
InChI_3D	1S/C13H15N7/c1-3-19-10(2)8-11(16-19)9-20-13(15-17-18-20)12-6-4-5-7-14-12/h4-8H,3,9H2,1-2H3
AuxInfo	1/0/N:11,10,13,1,2,3,5,4,12,8,7,6,9,14,16,15,17,18,19,20/rA:35nCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;s6;s8;;s7;s11;d5s6;d7;d9;s16;d17;s8s13s15;s9s12s18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;3.9675,-.7779,0;-.8675,1.5027,0;.8675,1.5027,0;3.0544,-.3702,0;3.8592,-1.7735,0;1.735,2.0001,0;4.6007,-2.4444,0;2.0617,-3.8058,0;2.8504,.6087,0;2.4705,-2.8932,0;0,2.0104,0;2.3798,-1.1089,0;1.8394,2.9947,0;2.8195,3.2005,0;3.3202,2.3329,0;2.8792,-1.9806,0;2.6465,1.5877,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.4011,-.5289,0;-1.3012,1.7514,0;4.2652,-2.8152,0;4.9361,-2.0737,0;4.9714,-2.7799,0;2.518,-4.0102,0;1.6054,-3.6014,0;1.8573,-4.2621,0;3.3399,.7107,0;2.3609,.5068,0;2.0141,-2.6888,0;2.9268,-3.0976,0;
Duplicates	CHEMBL5187746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187746.sdf