CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188644 (2530633)

Formula C₂₁H₁₇N₅

MW 339.4

InChIKey YPUJLINLOXUEFK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.49008

PSA 77.39

MR 102.798

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.21935

PM7_Total_Energy_ev -3737.52952

PM7_Electronic_Energy_ev -28712.5463

PM7_Dipole_Debye 5.51692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 370.53

PM7_COSMO_Volue_cubic_ang 411.51

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 2.948648190997055

OPENEYE_Name 2-methyl-3-[[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]methyl]benzonitrile

SMILES C(#N)c1cccc(c1C)CNc2ccc3c(c2)c(n[nH]3)c4ccncc4

Canonical_SMILES N#Cc1cccc(c1C)CNc1ccc2c(c1)c(n[nH]2)c1ccncc1

InChI 1/C21H17N5/c1-14-16(12-22)3-2-4-17(14)13-24-18-5-6-20-19(11-18)21(26-25-20)15-7-9-23-10-8-15/h2-11,24H,13H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H17N5/c1-14-16(12-22)3-2-4-17(14)13-24-18-5-6-20-19(11-18)21(26-25-20)15-7-9-23-10-8-15/h2-11,24H,13H2,1H3,(H,25,26)

AuxInfo 1/1/N:20,2,3,4,6,5,7,8,10,11,9,1,21,16,14,12,15,18,13,17,19,22,23,26,25,24/E:(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;;d7;s8;s1s3;s9;s7d8;d4;d12s15;s5d13;s6d9;s13s14;s16;s15;t1;s10d11;d19;s17s24;s18s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s25;s26;/rC:-2.5858,-4.5138,0;.0116,-4,0;-.8508,-4.5063,0;.0102,-3,0;.868,1.5137,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-1.7235,-4.0075,0;1.736,-.0013,0;3.0028,-1.2637,0;-.8625,-2.5012,0;-1.7338,-3.0024,0;1.736,1.0058,0;;2.6938,-.3126,0;-2.602,-2.5062,0;-.8639,-1.5012,0;-3.4482,-5.0202,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;.4457,-4.2482,0;-.8479,-5.0063,0;.4425,-2.7488,0;.868,2.0137,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-2.8501,-2.9403,0;-2.3539,-2.0721,0;-3.0361,-2.2581,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5188644

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188644.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188644.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188644.sdf

Formula	C₂₁H₁₇N₅
MW	339.4
InChIKey	YPUJLINLOXUEFK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.49008
PSA	77.39
MR	102.798
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.21935
PM7_Total_Energy_ev	-3737.52952
PM7_Electronic_Energy_ev	-28712.5463
PM7_Dipole_Debye	5.51692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	370.53
PM7_COSMO_Volue_cubic_ang	411.51
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	2.948648190997055
OPENEYE_Name	2-methyl-3-[[[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]methyl]benzonitrile
SMILES	C(#N)c1cccc(c1C)CNc2ccc3c(c2)c(n[nH]3)c4ccncc4
Canonical_SMILES	N#Cc1cccc(c1C)CNc1ccc2c(c1)c(n[nH]2)c1ccncc1
InChI	1/C21H17N5/c1-14-16(12-22)3-2-4-17(14)13-24-18-5-6-20-19(11-18)21(26-25-20)15-7-9-23-10-8-15/h2-11,24H,13H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H17N5/c1-14-16(12-22)3-2-4-17(14)13-24-18-5-6-20-19(11-18)21(26-25-20)15-7-9-23-10-8-15/h2-11,24H,13H2,1H3,(H,25,26)
AuxInfo	1/1/N:20,2,3,4,6,5,7,8,10,11,9,1,21,16,14,12,15,18,13,17,19,22,23,26,25,24/E:(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;;d7;s8;s1s3;s9;s7d8;d4;d12s15;s5d13;s6d9;s13s14;s16;s15;t1;s10d11;d19;s17s24;s18s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s25;s26;/rC:-2.5858,-4.5138,0;.0116,-4,0;-.8508,-4.5063,0;.0102,-3,0;.868,1.5137,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-1.7235,-4.0075,0;1.736,-.0013,0;3.0028,-1.2637,0;-.8625,-2.5012,0;-1.7338,-3.0024,0;1.736,1.0058,0;;2.6938,-.3126,0;-2.602,-2.5062,0;-.8639,-1.5012,0;-3.4482,-5.0202,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;.4457,-4.2482,0;-.8479,-5.0063,0;.4425,-2.7488,0;.868,2.0137,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-2.8501,-2.9403,0;-2.3539,-2.0721,0;-3.0361,-2.2581,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5188644
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188644.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188644.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188644.sdf