CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104122 (4262)

Formula C₂₀H₁₄N₄

MW 310.36

InChIKey WLEFPLXURFZASB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 5.23968

PSA 74.73

MR 97.9121

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.06253

PM7_Total_Energy_ev -3388.51595

PM7_Electronic_Energy_ev -25522.64962

PM7_Dipole_Debye 4.10142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.289

PM7_LUMO_Energy_ev -1.703

PM7_COSMO_Area_square_ang 331.57

PM7_COSMO_Volue_cubic_ang 370.18

PM7_Electron_Affinity_ev 1.703

PM7_Ionization_Energy_ev 8.289

PM7_Energy_Gap_ev 6.586

PM7_Global_Hardness_ev 3.293

PM7_Global_Softness_ev 0.30367446097783174

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -0.82325

PM7_Electrophilicity_ev 3.789859702399028

OPENEYE_Name 4-[(3-aminoacridin-9-yl)amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2c3ccccc3nc4c2ccc(c4)N

Canonical_SMILES N#Cc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N

InChI 1/C20H14N4/c21-12-13-5-8-15(9-6-13)23-20-16-3-1-2-4-18(16)24-19-11-14(22)7-10-17(19)20/h1-11H,22H2,(H,23,24)/f/h23H

InChI_3D 1S/C20H14N4/c21-12-13-5-8-15(9-6-13)23-20-16-3-1-2-4-18(16)24-19-11-14(22)7-10-17(19)20/h1-11H,22H2,(H,23,24)

AuxInfo 1/1/N:2,3,6,8,4,5,11,9,10,7,12,1,13,19,18,14,15,16,17,20,21,23,24,22/E:(5,6)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;d2;;;s2;;s3;d4;s5;d7;;s1s4d5;d6;s7;d8s14;s12s15;s9d10;s11d12;s14d15;t1;s16d17;s19;s18s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;/rC:6.7128,4.6479,0;;0,-1.0057,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;5.8481,4.1456,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;7.5775,5.1502,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;-.4337,.2487,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9815,5.1458,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;

Duplicates CHEMBL104122;CHEMBL1202964_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104122.sdf

Formula	C₂₀H₁₄N₄
MW	310.36
InChIKey	WLEFPLXURFZASB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	5.23968
PSA	74.73
MR	97.9121
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.06253
PM7_Total_Energy_ev	-3388.51595
PM7_Electronic_Energy_ev	-25522.64962
PM7_Dipole_Debye	4.10142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.289
PM7_LUMO_Energy_ev	-1.703
PM7_COSMO_Area_square_ang	331.57
PM7_COSMO_Volue_cubic_ang	370.18
PM7_Electron_Affinity_ev	1.703
PM7_Ionization_Energy_ev	8.289
PM7_Energy_Gap_ev	6.586
PM7_Global_Hardness_ev	3.293
PM7_Global_Softness_ev	0.30367446097783174
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-0.82325
PM7_Electrophilicity_ev	3.789859702399028
OPENEYE_Name	4-[(3-aminoacridin-9-yl)amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2c3ccccc3nc4c2ccc(c4)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N
InChI	1/C20H14N4/c21-12-13-5-8-15(9-6-13)23-20-16-3-1-2-4-18(16)24-19-11-14(22)7-10-17(19)20/h1-11H,22H2,(H,23,24)/f/h23H
InChI_3D	1S/C20H14N4/c21-12-13-5-8-15(9-6-13)23-20-16-3-1-2-4-18(16)24-19-11-14(22)7-10-17(19)20/h1-11H,22H2,(H,23,24)
AuxInfo	1/1/N:2,3,6,8,4,5,11,9,10,7,12,1,13,19,18,14,15,16,17,20,21,23,24,22/E:(5,6)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:;d2;;;s2;;s3;d4;s5;d7;;s1s4d5;d6;s7;d8s14;s12s15;s9d10;s11d12;s14d15;t1;s16d17;s19;s18s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;/rC:6.7128,4.6479,0;;0,-1.0057,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;5.8481,4.1456,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;7.5775,5.1502,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;-.4337,.2487,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9815,5.1458,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;
Duplicates	CHEMBL104122;CHEMBL1202964_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104122.sdf