CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106250 (6569)

Formula C₂₃H₁₉N₃O₂

MW 369.42

InChIKey DEHDDUWFRIJPTF-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 5.412

PSA 77.24

MR 113.09

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.1454

PM7_Total_Energy_ev -4228.99597

PM7_Electronic_Energy_ev -33294.45322

PM7_Dipole_Debye 0.97328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.314

PM7_LUMO_Energy_ev -1.695

PM7_COSMO_Area_square_ang 393.32

PM7_COSMO_Volue_cubic_ang 436.67

PM7_Electron_Affinity_ev 1.695

PM7_Ionization_Energy_ev 8.314

PM7_Energy_Gap_ev 6.619

PM7_Global_Hardness_ev 3.3095

PM7_Global_Softness_ev 0.3021604471974619

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -0.827375

PM7_Electrophilicity_ev 3.783807259404744

OPENEYE_Name (~{E})-3-[4-[(3-methoxyacridin-9-yl)amino]phenyl]prop-2-enamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)OC)Nc4ccc(cc4)C=CC(=O)N

Canonical_SMILES COc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)/C=C/C(=O)N)cccc1

InChI 1/C23H19N3O2/c1-28-17-11-12-19-21(14-17)26-20-5-3-2-4-18(20)23(19)25-16-9-6-15(7-10-16)8-13-22(24)27/h2-14H,1H3,(H2,24,27)(H,25,26)/f/h25H,24H2

InChI_3D 1S/C23H19N3O2/c1-28-17-11-12-19-21(14-17)26-20-5-3-2-4-18(20)23(19)25-16-9-6-15(7-10-16)8-13-22(24)27/h2-14H,1H3,(H2,24,27)(H,25,26)/b13-8+

AuxInfo 1/1/N:23,1,2,3,7,5,6,20,8,9,10,4,21,11,14,17,19,12,13,15,16,22,18,25,26,24,27,28/E:(6,7)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;w20;s21;;s15d16;s22;s17s18;d22;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s23;s25;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;6.7128,4.6479,0;7.5801,4.1502,0;8.4448,4.6525,0;6.9478,-1.0071,0;2.6038,-1.5046,0;9.3122,4.1548,0;2.5965,2.2567,0;8.4421,5.6525,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;6.7114,5.1479,0;7.5815,3.6502,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;9.3135,3.6548,0;9.7445,4.406,0;2.1628,2.5055,0;

Duplicates CHEMBL106250

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106250.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106250.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106250.sdf

Formula	C₂₃H₁₉N₃O₂
MW	369.42
InChIKey	DEHDDUWFRIJPTF-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	5.412
PSA	77.24
MR	113.09
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.1454
PM7_Total_Energy_ev	-4228.99597
PM7_Electronic_Energy_ev	-33294.45322
PM7_Dipole_Debye	0.97328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.314
PM7_LUMO_Energy_ev	-1.695
PM7_COSMO_Area_square_ang	393.32
PM7_COSMO_Volue_cubic_ang	436.67
PM7_Electron_Affinity_ev	1.695
PM7_Ionization_Energy_ev	8.314
PM7_Energy_Gap_ev	6.619
PM7_Global_Hardness_ev	3.3095
PM7_Global_Softness_ev	0.3021604471974619
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-0.827375
PM7_Electrophilicity_ev	3.783807259404744
OPENEYE_Name	(~{E})-3-[4-[(3-methoxyacridin-9-yl)amino]phenyl]prop-2-enamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)OC)Nc4ccc(cc4)C=CC(=O)N
Canonical_SMILES	COc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)/C=C/C(=O)N)cccc1
InChI	1/C23H19N3O2/c1-28-17-11-12-19-21(14-17)26-20-5-3-2-4-18(20)23(19)25-16-9-6-15(7-10-16)8-13-22(24)27/h2-14H,1H3,(H2,24,27)(H,25,26)/f/h25H,24H2
InChI_3D	1S/C23H19N3O2/c1-28-17-11-12-19-21(14-17)26-20-5-3-2-4-18(20)23(19)25-16-9-6-15(7-10-16)8-13-22(24)27/h2-14H,1H3,(H2,24,27)(H,25,26)/b13-8+
AuxInfo	1/1/N:23,1,2,3,7,5,6,20,8,9,10,4,21,11,14,17,19,12,13,15,16,22,18,25,26,24,27,28/E:(6,7)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;w20;s21;;s15d16;s22;s17s18;d22;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s23;s25;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;6.7128,4.6479,0;7.5801,4.1502,0;8.4448,4.6525,0;6.9478,-1.0071,0;2.6038,-1.5046,0;9.3122,4.1548,0;2.5965,2.2567,0;8.4421,5.6525,0;6.0813,-1.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;6.7114,5.1479,0;7.5815,3.6502,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;9.3135,3.6548,0;9.7445,4.406,0;2.1628,2.5055,0;
Duplicates	CHEMBL106250
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106250.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106250.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106250.sdf