CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108425 (9009)

Formula C₁₆H₁₂BrN₅

MW 354.21

InChIKey GGPPBTSXFROGAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.38218

PSA 57.74

MR 87.107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.18991

PM7_Total_Energy_ev -3276.82294

PM7_Electronic_Energy_ev -23429.23566

PM7_Dipole_Debye 5.84701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 321.04

PM7_COSMO_Volue_cubic_ang 369.46

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -5.2945

PM7_Electronigativity_ev 5.2945

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.43063642760984

OPENEYE_Name 4-[(4-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

SMILES C(#N)c1ccc(cc1)N(Cc2ccc(cc2)Br)n3cnnc3

Canonical_SMILES N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)Br

InChI 1/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2

InChI_3D 1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2

AuxInfo 1/0/N:4,5,2,3,8,9,6,7,1,16,10,11,12,13,15,14,22,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)/rA:34cCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;;s1s2d3;s4d5;s6d7;s8d9;s13;t1;d10;d11s18;s10s11;s14s16s20;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;/rC:.036,-4.4741,0;-1.3642,-3.457,0;.2217,-2.7534,0;-4.1656,-1.4066,0;-3.982,.3187,0;-1.7719,-2.5382,0;-.186,-1.8346,0;-5.1652,-1.3002,0;-4.9816,.4251,0;;-1.308,.9518,0;-.3695,-3.56,0;-3.5791,-.5966,0;-1.1848,-1.7223,0;-5.5782,-.3838,0;-2.5847,-.7024,0;.4416,-5.3881,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.5903,-.8082,0;-6.5726,-.278,0;-1.6581,-3.8616,0;.7188,-2.8071,0;-3.9622,-1.8633,0;-3.687,.7224,0;-2.2692,-2.4868,0;.1097,-1.4313,0;-5.4584,-1.7052,0;-5.183,.8827,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.5318,-.2052,0;-2.6376,-1.1996,0;

Duplicates CHEMBL108425

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108425.sdf

Formula	C₁₆H₁₂BrN₅
MW	354.21
InChIKey	GGPPBTSXFROGAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.38218
PSA	57.74
MR	87.107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.18991
PM7_Total_Energy_ev	-3276.82294
PM7_Electronic_Energy_ev	-23429.23566
PM7_Dipole_Debye	5.84701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	321.04
PM7_COSMO_Volue_cubic_ang	369.46
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-5.2945
PM7_Electronigativity_ev	5.2945
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.43063642760984
OPENEYE_Name	4-[(4-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)N(Cc2ccc(cc2)Br)n3cnnc3
Canonical_SMILES	N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)Br
InChI	1/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
InChI_3D	1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2
AuxInfo	1/0/N:4,5,2,3,8,9,6,7,1,16,10,11,12,13,15,14,22,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(11,12)(19,20)/rA:34cCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;;s1s2d3;s4d5;s6d7;s8d9;s13;t1;d10;d11s18;s10s11;s14s16s20;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;/rC:.036,-4.4741,0;-1.3642,-3.457,0;.2217,-2.7534,0;-4.1656,-1.4066,0;-3.982,.3187,0;-1.7719,-2.5382,0;-.186,-1.8346,0;-5.1652,-1.3002,0;-4.9816,.4251,0;;-1.308,.9518,0;-.3695,-3.56,0;-3.5791,-.5966,0;-1.1848,-1.7223,0;-5.5782,-.3838,0;-2.5847,-.7024,0;.4416,-5.3881,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.5903,-.8082,0;-6.5726,-.278,0;-1.6581,-3.8616,0;.7188,-2.8071,0;-3.9622,-1.8633,0;-3.687,.7224,0;-2.2692,-2.4868,0;.1097,-1.4313,0;-5.4584,-1.7052,0;-5.183,.8827,0;.2934,-.4049,0;-1.7836,1.1061,0;-2.5318,-.2052,0;-2.6376,-1.1996,0;
Duplicates	CHEMBL108425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108425.sdf