CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194653 (2537283)

Formula C₂₁H₁₄N₆

MW 350.38

InChIKey ONJKRTJRHHBFLC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.13616

PSA 92.39

MR 103.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.89332

PM7_Total_Energy_ev -3881.97009

PM7_Electronic_Energy_ev -30758.65671

PM7_Dipole_Debye 8.60097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 358.46

PM7_COSMO_Volue_cubic_ang 417.7

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 6.908

PM7_Global_Hardness_ev 3.454

PM7_Global_Softness_ev 0.2895193977996526

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -0.8635

PM7_Electrophilicity_ev 3.5441088592935728

OPENEYE_Name 4-[methyl-[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]benzene-1,3-dicarbonitrile

SMILES C(#N)c1ccc(c(c1)C#N)N(c2ccc3c(c2)c(n[nH]3)c4ccncc4)C

Canonical_SMILES N#Cc1cc(C#N)ccc1N(c1ccc2c(c1)c(n[nH]2)c1ccncc1)C

InChI 1/C21H14N6/c1-27(20-5-2-14(12-22)10-16(20)13-23)17-3-4-19-18(11-17)21(26-25-19)15-6-8-24-9-7-15/h2-11H,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H14N6/c1-27(20-5-2-14(12-22)10-16(20)13-23)17-3-4-19-18(11-17)21(26-25-19)15-6-8-24-9-7-15/h2-11H,1H3,(H,25,26)

AuxInfo 1/1/N:21,3,6,4,5,7,8,11,12,9,10,1,2,13,16,14,18,15,17,19,20,22,23,24,26,25,27/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:;;;d3;d4;;;;;d7;s8;s1s3d9;s2s9;s10;s7d8;s4d15;s6d10;s5d14;s15s16;;t1;t2;s11d12;d20;s17s25;s18s19s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s26;/rC:-.8587,-5.2616,0;-2.5979,-2.2639,0;.0067,-3.7629,0;.868,1.5137,0;.0053,-2.7577,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-1.7282,-3.7653,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-.8601,-4.2616,0;-1.7297,-2.7601,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-.8629,-2.2512,0;2.6938,-.3126,0;-1.732,-.0024,0;-.8572,-6.2616,0;-3.466,-1.7677,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;.4397,-4.0129,0;.868,2.0137,0;.4387,-2.5084,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-2.1605,-4.0166,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.247,0;2.8483,1.7923,0;

Duplicates CHEMBL5194653

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194653.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194653.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194653.sdf

Formula	C₂₁H₁₄N₆
MW	350.38
InChIKey	ONJKRTJRHHBFLC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.13616
PSA	92.39
MR	103.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.89332
PM7_Total_Energy_ev	-3881.97009
PM7_Electronic_Energy_ev	-30758.65671
PM7_Dipole_Debye	8.60097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	358.46
PM7_COSMO_Volue_cubic_ang	417.7
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	6.908
PM7_Global_Hardness_ev	3.454
PM7_Global_Softness_ev	0.2895193977996526
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-0.8635
PM7_Electrophilicity_ev	3.5441088592935728
OPENEYE_Name	4-[methyl-[3-(4-pyridyl)-1~{H}-indazol-5-yl]amino]benzene-1,3-dicarbonitrile
SMILES	C(#N)c1ccc(c(c1)C#N)N(c2ccc3c(c2)c(n[nH]3)c4ccncc4)C
Canonical_SMILES	N#Cc1cc(C#N)ccc1N(c1ccc2c(c1)c(n[nH]2)c1ccncc1)C
InChI	1/C21H14N6/c1-27(20-5-2-14(12-22)10-16(20)13-23)17-3-4-19-18(11-17)21(26-25-19)15-6-8-24-9-7-15/h2-11H,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H14N6/c1-27(20-5-2-14(12-22)10-16(20)13-23)17-3-4-19-18(11-17)21(26-25-19)15-6-8-24-9-7-15/h2-11H,1H3,(H,25,26)
AuxInfo	1/1/N:21,3,6,4,5,7,8,11,12,9,10,1,2,13,16,14,18,15,17,19,20,22,23,24,26,25,27/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:;;;d3;d4;;;;;d7;s8;s1s3d9;s2s9;s10;s7d8;s4d15;s6d10;s5d14;s15s16;;t1;t2;s11d12;d20;s17s25;s18s19s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s26;/rC:-.8587,-5.2616,0;-2.5979,-2.2639,0;.0067,-3.7629,0;.868,1.5137,0;.0053,-2.7577,0;0,1.0058,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-1.7282,-3.7653,0;.868,-.4979,0;4.2921,-2.4248,0;2.642,-2.9609,0;-.8601,-4.2616,0;-1.7297,-2.7601,0;1.736,-.0013,0;3.0028,-1.2637,0;1.736,1.0058,0;;-.8629,-2.2512,0;2.6938,-.3126,0;-1.732,-.0024,0;-.8572,-6.2616,0;-3.466,-1.7677,0;3.6239,-3.1757,0;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;.4397,-4.0129,0;.868,2.0137,0;.4387,-2.5084,0;-.4337,1.2545,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-2.1605,-4.0166,0;.8677,-.9979,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.247,0;2.8483,1.7923,0;
Duplicates	CHEMBL5194653
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194653.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194653.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194653.sdf