CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185457 (2527248)

Formula C₂₂H₁₇BrN₆O

MW 461.32

InChIKey HDVZDGSPATVYGU-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.11088

PSA 102.64

MR 118.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.80577

PM7_Total_Energy_ev -4563.74362

PM7_Electronic_Energy_ev -36402.05126

PM7_Dipole_Debye 3.85028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 426.51

PM7_COSMO_Volue_cubic_ang 481.47

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 3.4958407808693424

OPENEYE_Name 2-amino-6-[1-(4-bromophenyl)-5-methyl-triazol-4-yl]-4-(4-methoxyphenyl)pyridine-3-carbonitrile

SMILES C(#N)c1c(cc(nc1N)c2c(n(nn2)c3ccc(cc3)Br)C)c4ccc(cc4)OC

Canonical_SMILES N#Cc1c(N)nc(cc1c1ccc(cc1)OC)c1nnn(c1C)c1ccc(cc1)Br

InChI 1/C22H17BrN6O/c1-13-21(27-28-29(13)16-7-5-15(23)6-8-16)20-11-18(19(12-24)22(25)26-20)14-3-9-17(30-2)10-4-14/h3-11H,1-2H3,(H2,25,26)/f/h25H2

InChI_3D 1S/C22H17BrN6O/c1-13-21(27-28-29(13)16-7-5-15(23)6-8-16)20-11-18(19(12-24)22(25)26-20)14-3-9-17(30-2)10-4-14/h3-11H,1-2H3,(H2,25,26)

AuxInfo 1/1/N:21,22,2,3,8,9,4,5,6,7,10,1,19,12,16,14,15,13,11,17,18,20,30,23,28,24,25,26,27,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s1;s2d3;d10s11s12;s4d5;s6d7;s8d9;s10;s17;d18;d11;s19;;t1;d17s20;s18;d25;s14s19s26;s20;s15s22;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s28;s28;/rC:1.7328,-.0038,0;.8675,-1.4975,0;-.8675,-1.4975,0;-4.7156,1.3028,0;-4.907,3.0272,0;.8675,-2.5027,0;-.8675,-2.5027,0;-5.7147,1.192,0;-5.906,2.9164,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-4.3168,2.2199,0;0,-3.0104,0;-6.315,1.9982,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6478,1.5919,0;.8675,1.5027,0;-2.8512,.6128,0;.866,-4.5104,0;2.5981,-.505,0;0,2.0104,0;-1.8439,2.9957,0;-2.824,3.2021,0;-3.3229,2.3302,0;1.735,2.0001,0;0,-4.0104,0;-7.3089,1.8879,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-4.4188,.9005,0;-4.7056,3.4849,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-5.914,.7334,0;-6.2011,3.3201,0;-1.3001,.2469,0;-2.3616,.5112,0;-3.3407,.7145,0;-2.9528,.1233,0;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL5185457

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185457.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185457.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185457.sdf

Formula	C₂₂H₁₇BrN₆O
MW	461.32
InChIKey	HDVZDGSPATVYGU-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.11088
PSA	102.64
MR	118.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.80577
PM7_Total_Energy_ev	-4563.74362
PM7_Electronic_Energy_ev	-36402.05126
PM7_Dipole_Debye	3.85028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	426.51
PM7_COSMO_Volue_cubic_ang	481.47
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	3.4958407808693424
OPENEYE_Name	2-amino-6-[1-(4-bromophenyl)-5-methyl-triazol-4-yl]-4-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILES	C(#N)c1c(cc(nc1N)c2c(n(nn2)c3ccc(cc3)Br)C)c4ccc(cc4)OC
Canonical_SMILES	N#Cc1c(N)nc(cc1c1ccc(cc1)OC)c1nnn(c1C)c1ccc(cc1)Br
InChI	1/C22H17BrN6O/c1-13-21(27-28-29(13)16-7-5-15(23)6-8-16)20-11-18(19(12-24)22(25)26-20)14-3-9-17(30-2)10-4-14/h3-11H,1-2H3,(H2,25,26)/f/h25H2
InChI_3D	1S/C22H17BrN6O/c1-13-21(27-28-29(13)16-7-5-15(23)6-8-16)20-11-18(19(12-24)22(25)26-20)14-3-9-17(30-2)10-4-14/h3-11H,1-2H3,(H2,25,26)
AuxInfo	1/1/N:21,22,2,3,8,9,4,5,6,7,10,1,19,12,16,14,15,13,11,17,18,20,30,23,28,24,25,26,27,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s1;s2d3;d10s11s12;s4d5;s6d7;s8d9;s10;s17;d18;d11;s19;;t1;d17s20;s18;d25;s14s19s26;s20;s15s22;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s28;s28;/rC:1.7328,-.0038,0;.8675,-1.4975,0;-.8675,-1.4975,0;-4.7156,1.3028,0;-4.907,3.0272,0;.8675,-2.5027,0;-.8675,-2.5027,0;-5.7147,1.192,0;-5.906,2.9164,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-4.3168,2.2199,0;0,-3.0104,0;-6.315,1.9982,0;-.8675,1.5027,0;-1.735,2.0001,0;-2.6478,1.5919,0;.8675,1.5027,0;-2.8512,.6128,0;.866,-4.5104,0;2.5981,-.505,0;0,2.0104,0;-1.8439,2.9957,0;-2.824,3.2021,0;-3.3229,2.3302,0;1.735,2.0001,0;0,-4.0104,0;-7.3089,1.8879,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-4.4188,.9005,0;-4.7056,3.4849,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-5.914,.7334,0;-6.2011,3.3201,0;-1.3001,.2469,0;-2.3616,.5112,0;-3.3407,.7145,0;-2.9528,.1233,0;.616,-4.9434,0;1.116,-4.0774,0;1.299,-4.7604,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL5185457
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185457.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185457.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185457.sdf