CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107846 (8392)

Formula C₂₃H₁₄N₄

MW 346.39

InChIKey RTVFKIAIZJTNCK-HXTKINSTNA-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 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.63516

PSA 72.5

MR 107.996

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.91899

PM7_Total_Energy_ev -3755.51354

PM7_Electronic_Energy_ev -29124.67174

PM7_Dipole_Debye 5.20725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -1.882

PM7_COSMO_Area_square_ang 371.64

PM7_COSMO_Volue_cubic_ang 420.5

PM7_Electron_Affinity_ev 1.882

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 6.681

PM7_Global_Hardness_ev 3.3405

PM7_Global_Softness_ev 0.299356383774884

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -0.835125

PM7_Electrophilicity_ev 4.082398780122736

OPENEYE_Name 2-[[4-(acridin-9-ylamino)phenyl]methylene]propanedinitrile

SMILES C(#N)C(=Cc1ccc(cc1)Nc2c3ccccc3nc4c2cccc4)C#N

Canonical_SMILES N#CC(=Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C#N

InChI 1/C23H14N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-13H,(H,26,27)/f/h26H

InChI_3D 1S/C23H14N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-13H,(H,26,27)

AuxInfo 1/1/N:3,4,5,6,7,8,11,12,9,10,13,14,22,1,2,17,23,20,15,16,18,19,21,24,25,27,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(19,20)(21,22)(24,25)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;;;d3;s4;s3;d4;;;s5;d6;d9;s10;d7;s8;s9d10;d11s15;s12s16;s13d14;s15d16;s17;s1s2d22;t1;t2;s18d19;s20s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s27;/rC:5.8427,6.1456,0;7.5748,6.1502,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;6.7101,5.6479,0;4.9754,6.6433,0;8.4395,6.6525,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;7.1465,4.3991,0;2.1628,2.5055,0;

Duplicates CHEMBL107846

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107846.sdf

Formula	C₂₃H₁₄N₄
MW	346.39
InChIKey	RTVFKIAIZJTNCK-HXTKINSTNA-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	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.63516
PSA	72.5
MR	107.996
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.91899
PM7_Total_Energy_ev	-3755.51354
PM7_Electronic_Energy_ev	-29124.67174
PM7_Dipole_Debye	5.20725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-1.882
PM7_COSMO_Area_square_ang	371.64
PM7_COSMO_Volue_cubic_ang	420.5
PM7_Electron_Affinity_ev	1.882
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	6.681
PM7_Global_Hardness_ev	3.3405
PM7_Global_Softness_ev	0.299356383774884
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-0.835125
PM7_Electrophilicity_ev	4.082398780122736
OPENEYE_Name	2-[[4-(acridin-9-ylamino)phenyl]methylene]propanedinitrile
SMILES	C(#N)C(=Cc1ccc(cc1)Nc2c3ccccc3nc4c2cccc4)C#N
Canonical_SMILES	N#CC(=Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C#N
InChI	1/C23H14N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-13H,(H,26,27)/f/h26H
InChI_3D	1S/C23H14N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-13H,(H,26,27)
AuxInfo	1/1/N:3,4,5,6,7,8,11,12,9,10,13,14,22,1,2,17,23,20,15,16,18,19,21,24,25,27,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(19,20)(21,22)(24,25)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;;;d3;s4;s3;d4;;;s5;d6;d9;s10;d7;s8;s9d10;d11s15;s12s16;s13d14;s15d16;s17;s1s2d22;t1;t2;s18d19;s20s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s27;/rC:5.8427,6.1456,0;7.5748,6.1502,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;6.7101,5.6479,0;4.9754,6.6433,0;8.4395,6.6525,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;7.1465,4.3991,0;2.1628,2.5055,0;
Duplicates	CHEMBL107846
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107846.sdf