CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104423_p7 (4594)

Formula C₂₂H₃₁N₅O

MW 381.52

InChIKey RDQRQIVZYUSFGL-PYJWABLYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 0.2826

PSA 62.9

MR 118.7

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 357.5709

PM7_Total_Energy_ev -4331.6835

PM7_Electronic_Energy_ev -37669.2458

PM7_Dipole_Debye 14.9503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.595

PM7_LUMO_Energy_ev -5.932

PM7_COSMO_Area_square_ang 432.64

PM7_COSMO_Volue_cubic_ang 486.14

PM7_Electron_Affinity_ev 5.932

PM7_Ionization_Energy_ev 12.595

PM7_Energy_Gap_ev 6.663

PM7_Global_Hardness_ev 3.3315

PM7_Global_Softness_ev 0.30016509079993997

PM7_Chemical_Potential_ev -9.2635

PM7_Electronigativity_ev 9.2635

PM7_Back_Donation_Energy_ev -0.832875

PM7_Electrophilicity_ev 12.878948259042474

OPENEYE_Name 2-[[1-[2-(dimethylammonio)ethylamino]acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)cc3c(n2)c(ccc3NCC[NH+](C)C)C(=O)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNC(=O)c1ccc(c2c1nc1ccccc1c2)NCC[NH+](C)C)C

InChI 1/C22H29N5O/c1-26(2)13-11-23-20-10-9-17(22(28)24-12-14-27(3)4)21-18(20)15-16-7-5-6-8-19(16)25-21/h5-10,15,23H,11-14H2,1-4H3,(H,24,28)/p+2/fC22H31N5O/h24,26-27H/q+2

InChI_3D 1S/C22H29N5O/c1-26(2)13-11-23-20-10-9-17(22(28)24-12-14-27(3)4)21-18(20)15-16-7-5-6-8-19(16)25-21/h5-10,15,23H,11-14H2,1-4H3,(H,24,28)/p+2

AuxInfo 1/1/N:15,16,17,18,1,2,3,5,4,6,19,20,21,22,7,8,10,9,11,13,12,14,24,25,23,26,27,28/E:(1,2)(3,4)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;d3s7;d7;d4;d5s8;s9s10;d6s9;s10;;;;;;;s19;s20;s11d12;s13s19;s14s20;s15s16s21;s17s18s22;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.2154,.0028,0;2.6012,.5067,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3404,-3.2568,0;1.2406,2.138,0;.8722,3.5034,0;8.3046,-3.1269,0;8.6721,-1.7613,0;3.4729,2.0079,0;6.0724,-3.2586,0;2.606,2.5064,0;6.939,-2.7595,0;2.6038,-1.5046,0;4.3398,1.5094,0;5.2059,-3.7577,0;1.7391,3.0049,0;7.8055,-2.2604,0;3.4739,-3.7559,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.6486,.2525,0;2.5999,1.0067,0;1.674,1.8888,0;.8072,2.3873,0;.9914,1.7046,0;.623,3.07,0;1.1215,3.9368,0;.4388,3.7527,0;7.8714,-3.3765,0;8.7379,-2.8774,0;8.5542,-3.5602,0;8.9216,-2.1945,0;8.4225,-1.328,0;9.1053,-1.5117,0;3.7221,2.4413,0;3.2236,1.5745,0;6.322,-3.6919,0;5.8229,-2.8253,0;2.3567,2.073,0;2.8552,2.9398,0;7.1885,-3.1927,0;6.6894,-2.3262,0;4.7723,1.7601,0;5.2054,-4.2577,0;1.9884,3.4383,0;7.556,-1.8271,0;

Duplicates CHEMBL104423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p7.sdf

Formula	C₂₂H₃₁N₅O
MW	381.52
InChIKey	RDQRQIVZYUSFGL-PYJWABLYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	0.2826
PSA	62.9
MR	118.7
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	357.5709
PM7_Total_Energy_ev	-4331.6835
PM7_Electronic_Energy_ev	-37669.2458
PM7_Dipole_Debye	14.9503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.595
PM7_LUMO_Energy_ev	-5.932
PM7_COSMO_Area_square_ang	432.64
PM7_COSMO_Volue_cubic_ang	486.14
PM7_Electron_Affinity_ev	5.932
PM7_Ionization_Energy_ev	12.595
PM7_Energy_Gap_ev	6.663
PM7_Global_Hardness_ev	3.3315
PM7_Global_Softness_ev	0.30016509079993997
PM7_Chemical_Potential_ev	-9.2635
PM7_Electronigativity_ev	9.2635
PM7_Back_Donation_Energy_ev	-0.832875
PM7_Electrophilicity_ev	12.878948259042474
OPENEYE_Name	2-[[1-[2-(dimethylammonio)ethylamino]acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)cc3c(n2)c(ccc3NCC[NH+](C)C)C(=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNC(=O)c1ccc(c2c1nc1ccccc1c2)NCC[NH+](C)C)C
InChI	1/C22H29N5O/c1-26(2)13-11-23-20-10-9-17(22(28)24-12-14-27(3)4)21-18(20)15-16-7-5-6-8-19(16)25-21/h5-10,15,23H,11-14H2,1-4H3,(H,24,28)/p+2/fC22H31N5O/h24,26-27H/q+2
InChI_3D	1S/C22H29N5O/c1-26(2)13-11-23-20-10-9-17(22(28)24-12-14-27(3)4)21-18(20)15-16-7-5-6-8-19(16)25-21/h5-10,15,23H,11-14H2,1-4H3,(H,24,28)/p+2
AuxInfo	1/1/N:15,16,17,18,1,2,3,5,4,6,19,20,21,22,7,8,10,9,11,13,12,14,24,25,23,26,27,28/E:(1,2)(3,4)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;d3s7;d7;d4;d5s8;s9s10;d6s9;s10;;;;;;;s19;s20;s11d12;s13s19;s14s20;s15s16s21;s17s18s22;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;5.2154,.0028,0;2.6012,.5067,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3404,-3.2568,0;1.2406,2.138,0;.8722,3.5034,0;8.3046,-3.1269,0;8.6721,-1.7613,0;3.4729,2.0079,0;6.0724,-3.2586,0;2.606,2.5064,0;6.939,-2.7595,0;2.6038,-1.5046,0;4.3398,1.5094,0;5.2059,-3.7577,0;1.7391,3.0049,0;7.8055,-2.2604,0;3.4739,-3.7559,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;5.6486,.2525,0;2.5999,1.0067,0;1.674,1.8888,0;.8072,2.3873,0;.9914,1.7046,0;.623,3.07,0;1.1215,3.9368,0;.4388,3.7527,0;7.8714,-3.3765,0;8.7379,-2.8774,0;8.5542,-3.5602,0;8.9216,-2.1945,0;8.4225,-1.328,0;9.1053,-1.5117,0;3.7221,2.4413,0;3.2236,1.5745,0;6.322,-3.6919,0;5.8229,-2.8253,0;2.3567,2.073,0;2.8552,2.9398,0;7.1885,-3.1927,0;6.6894,-2.3262,0;4.7723,1.7601,0;5.2054,-4.2577,0;1.9884,3.4383,0;7.556,-1.8271,0;
Duplicates	CHEMBL104423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104423_p7.sdf