CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185252 (2527013)

Formula C₁₇H₁₆N₄

MW 276.34

InChIKey ASOFHUPRAJLMRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.24676

PSA 63.71

MR 85.067

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.57475

PM7_Total_Energy_ev -3045.56106

PM7_Electronic_Energy_ev -19203.86281

PM7_Dipole_Debye 10.72091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -1.873

PM7_COSMO_Area_square_ang 353.13

PM7_COSMO_Volue_cubic_ang 363.65

PM7_Electron_Affinity_ev 1.873

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 6.507

PM7_Global_Hardness_ev 3.2535

PM7_Global_Softness_ev 0.3073613032119256

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -0.813375

PM7_Electrophilicity_ev 4.038881550637774

OPENEYE_Name 2-[(2~{E},4~{E},6~{E})-7-[6-(dimethylamino)-3-pyridyl]hepta-2,4,6-trienylidene]propanedinitrile

SMILES C(#N)C(=CC=CC=CC=Cc1ccc(nc1)N(C)C)C#N

Canonical_SMILES N#CC(=C/C=C/C=C/C=C/c1ccc(nc1)N(C)C)C#N

InChI 1/C17H16N4/c1-21(2)17-11-10-15(14-20-17)8-6-4-3-5-7-9-16(12-18)13-19/h3-11,14H,1-2H3

InChI_3D 1S/C17H16N4/c1-21(2)17-11-10-15(14-20-17)8-6-4-3-5-7-9-16(12-18)13-19/h3-11,14H,1-2H3/b4-3+,7-5+,8-6+

AuxInfo 1/0/N:16,17,11,10,12,9,13,8,14,3,4,1,2,5,6,15,7,18,19,20,21/E:(1,2)(12,13)(18,19)/rA:37nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;;d3;;s3d5;s4;s6;w8;s9;w10;s11;w12;s13;s1s2d14;;;t1;t2;s5d7;s7s16s17;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:7.7971,1.4874,0;8.661,-.0138,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;5.1969,-.0088,0;6.0636,.49,0;6.9289,-.0113,0;7.7957,.4875,0;-1.7379,3.0001,0;-2.5995,1.4976,0;7.7986,2.4874,0;9.5263,-.5151,0;0,2.0104,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.4641,-.5063,0;4.3323,.9925,0;5.1962,-.5088,0;6.0644,.99,0;6.9282,-.5113,0;-1.2379,3.0016,0;-2.2379,2.9987,0;-1.7394,3.5001,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.0318,1.2463,0;

Duplicates CHEMBL5185252

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185252.sdf

Formula	C₁₇H₁₆N₄
MW	276.34
InChIKey	ASOFHUPRAJLMRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.24676
PSA	63.71
MR	85.067
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.57475
PM7_Total_Energy_ev	-3045.56106
PM7_Electronic_Energy_ev	-19203.86281
PM7_Dipole_Debye	10.72091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-1.873
PM7_COSMO_Area_square_ang	353.13
PM7_COSMO_Volue_cubic_ang	363.65
PM7_Electron_Affinity_ev	1.873
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	6.507
PM7_Global_Hardness_ev	3.2535
PM7_Global_Softness_ev	0.3073613032119256
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-0.813375
PM7_Electrophilicity_ev	4.038881550637774
OPENEYE_Name	2-[(2~{E},4~{E},6~{E})-7-[6-(dimethylamino)-3-pyridyl]hepta-2,4,6-trienylidene]propanedinitrile
SMILES	C(#N)C(=CC=CC=CC=Cc1ccc(nc1)N(C)C)C#N
Canonical_SMILES	N#CC(=C/C=C/C=C/C=C/c1ccc(nc1)N(C)C)C#N
InChI	1/C17H16N4/c1-21(2)17-11-10-15(14-20-17)8-6-4-3-5-7-9-16(12-18)13-19/h3-11,14H,1-2H3
InChI_3D	1S/C17H16N4/c1-21(2)17-11-10-15(14-20-17)8-6-4-3-5-7-9-16(12-18)13-19/h3-11,14H,1-2H3/b4-3+,7-5+,8-6+
AuxInfo	1/0/N:16,17,11,10,12,9,13,8,14,3,4,1,2,5,6,15,7,18,19,20,21/E:(1,2)(12,13)(18,19)/rA:37nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;;d3;;s3d5;s4;s6;w8;s9;w10;s11;w12;s13;s1s2d14;;;t1;t2;s5d7;s7s16s17;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:7.7971,1.4874,0;8.661,-.0138,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;5.1969,-.0088,0;6.0636,.49,0;6.9289,-.0113,0;7.7957,.4875,0;-1.7379,3.0001,0;-2.5995,1.4976,0;7.7986,2.4874,0;9.5263,-.5151,0;0,2.0104,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.4641,-.5063,0;4.3323,.9925,0;5.1962,-.5088,0;6.0644,.99,0;6.9282,-.5113,0;-1.2379,3.0016,0;-2.2379,2.9987,0;-1.7394,3.5001,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.0318,1.2463,0;
Duplicates	CHEMBL5185252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185252.sdf