CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110561_p7 (11420)

Formula C₂₂H₂₂N₃

MW 328.44

InChIKey YGUUZTVGWCJPDT-GBDWXRGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 3.8491

PSA 29.36

MR 107.526

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.28641

PM7_Total_Energy_ev -3549.84288

PM7_Electronic_Energy_ev -30102.53864

PM7_Dipole_Debye 15.5713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.639

PM7_LUMO_Energy_ev -4.009

PM7_COSMO_Area_square_ang 350.95

PM7_COSMO_Volue_cubic_ang 425.61

PM7_Electron_Affinity_ev 4.009

PM7_Ionization_Energy_ev 10.639

PM7_Energy_Gap_ev 6.63

PM7_Global_Hardness_ev 3.315

PM7_Global_Softness_ev 0.30165912518853694

PM7_Chemical_Potential_ev -7.324

PM7_Electronigativity_ev 7.324

PM7_Back_Donation_Energy_ev -0.82875

PM7_Electrophilicity_ev 8.090644947209652

OPENEYE_Name [3-(acridin-9-ylamino)phenyl]methyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4)C[NH+](C)C

Canonical_SMILES C[NH+](Cc1cccc(c1)Nc1c2ccccc2nc2c1cccc2)C

InChI 1/C22H21N3/c1-25(2)15-16-8-7-9-17(14-16)23-22-18-10-3-5-12-20(18)24-21-13-6-4-11-19(21)22/h3-14H,15H2,1-2H3,(H,23,24)/p+1/fC22H22N3/h23,25H/q+1

InChI_3D 1S/C22H21N3/c1-25(2)15-16-8-7-9-17(14-16)23-22-18-10-3-5-12-20(18)24-21-13-6-4-11-19(21)22/h3-14H,15H2,1-2H3,(H,23,24)/p+1

AuxInfo 1/1/N:20,21,1,2,3,4,5,8,11,6,7,9,10,12,22,15,18,13,14,16,17,19,24,23,25/E:(1,2)(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;d5;s3;d4;s5;;d6;s7;s8d12;d9s13;s10s14;d11s12;s13d14;;;s15;s16d17;s18s19;s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;.8679,.5079,0;4.3415,.5094,0;5.8481,4.1456,0;.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;4.9822,4.6458,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;3.9797,6.6446,0;4.9785,7.6458,0;4.9809,5.6458,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9797,6.6458,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;.8679,1.0079,0;4.3406,1.0094,0;6.2804,4.3967,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;3.9803,6.1446,0;3.9791,7.1446,0;3.4797,6.644,0;4.4785,7.6452,0;5.4785,7.6464,0;4.9779,8.1458,0;4.4809,5.6452,0;5.4809,5.6464,0;2.1628,2.5055,0;5.4797,6.6464,0;

Duplicates CHEMBL110561_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110561_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110561_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110561_p7.sdf

Formula	C₂₂H₂₂N₃
MW	328.44
InChIKey	YGUUZTVGWCJPDT-GBDWXRGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	3.8491
PSA	29.36
MR	107.526
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.28641
PM7_Total_Energy_ev	-3549.84288
PM7_Electronic_Energy_ev	-30102.53864
PM7_Dipole_Debye	15.5713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.639
PM7_LUMO_Energy_ev	-4.009
PM7_COSMO_Area_square_ang	350.95
PM7_COSMO_Volue_cubic_ang	425.61
PM7_Electron_Affinity_ev	4.009
PM7_Ionization_Energy_ev	10.639
PM7_Energy_Gap_ev	6.63
PM7_Global_Hardness_ev	3.315
PM7_Global_Softness_ev	0.30165912518853694
PM7_Chemical_Potential_ev	-7.324
PM7_Electronigativity_ev	7.324
PM7_Back_Donation_Energy_ev	-0.82875
PM7_Electrophilicity_ev	8.090644947209652
OPENEYE_Name	[3-(acridin-9-ylamino)phenyl]methyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4)C[NH+](C)C
Canonical_SMILES	C[NH+](Cc1cccc(c1)Nc1c2ccccc2nc2c1cccc2)C
InChI	1/C22H21N3/c1-25(2)15-16-8-7-9-17(14-16)23-22-18-10-3-5-12-20(18)24-21-13-6-4-11-19(21)22/h3-14H,15H2,1-2H3,(H,23,24)/p+1/fC22H22N3/h23,25H/q+1
InChI_3D	1S/C22H21N3/c1-25(2)15-16-8-7-9-17(14-16)23-22-18-10-3-5-12-20(18)24-21-13-6-4-11-19(21)22/h3-14H,15H2,1-2H3,(H,23,24)/p+1
AuxInfo	1/1/N:20,21,1,2,3,4,5,8,11,6,7,9,10,12,22,15,18,13,14,16,17,19,24,23,25/E:(1,2)(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;d5;s3;d4;s5;;d6;s7;s8d12;d9s13;s10s14;d11s12;s13d14;;;s15;s16d17;s18s19;s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.8537,3.1456,0;.8679,.5079,0;4.3415,.5094,0;5.8481,4.1456,0;.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;4.9822,4.6458,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;3.9797,6.6446,0;4.9785,7.6458,0;4.9809,5.6458,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9797,6.6458,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;6.2877,2.8974,0;.8679,1.0079,0;4.3406,1.0094,0;6.2804,4.3967,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;3.9803,6.1446,0;3.9791,7.1446,0;3.4797,6.644,0;4.4785,7.6452,0;5.4785,7.6464,0;4.9779,8.1458,0;4.4809,5.6452,0;5.4809,5.6464,0;2.1628,2.5055,0;5.4797,6.6464,0;
Duplicates	CHEMBL110561_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110561_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110561_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110561_p7.sdf