CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105362_p7_t0 (5562)

Formula C₂₃H₃₃N₅O₃

MW 427.55

InChIKey CKMROKZCLFVFRW-UOTSUVJZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP -0.0032

PSA 92.36

MR 127.215

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 270.75937

PM7_Total_Energy_ev -5072.07766

PM7_Electronic_Energy_ev -45383.65795

PM7_Dipole_Debye 15.33504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.172

PM7_LUMO_Energy_ev -5.799

PM7_COSMO_Area_square_ang 463.81

PM7_COSMO_Volue_cubic_ang 527.41

PM7_Electron_Affinity_ev 5.799

PM7_Ionization_Energy_ev 12.172

PM7_Energy_Gap_ev 6.373

PM7_Global_Hardness_ev 3.1865

PM7_Global_Softness_ev 0.3138239447669857

PM7_Chemical_Potential_ev -8.9855

PM7_Electronigativity_ev 8.9855

PM7_Back_Donation_Energy_ev -0.796625

PM7_Electrophilicity_ev 12.668948729013024

OPENEYE_Name 2-[[1-[2-(dimethylammonio)ethylamino]-9-hydroxy-7-methoxy-acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(c2c(c1C(=O)NCC[NH+](C)C)nc3ccc(cc3c2O)OC)NCC[NH+](C)C

Canonical_SMILES COc1ccc2c(c1)c(O)c1c(n2)c(ccc1NCC[NH+](C)C)C(=O)NCC[NH+](C)C

InChI 1/C23H31N5O3/c1-27(2)12-10-24-19-9-7-16(23(30)25-11-13-28(3)4)21-20(19)22(29)17-14-15(31-5)6-8-18(17)26-21/h6-9,14,24H,10-13H2,1-5H3,(H,25,30)(H,26,29)/p+2/fC23H33N5O3/h25,27-29H/q+2

InChI_3D 1S/C23H31N5O3/c1-27(2)12-10-24-19-9-7-16(23(30)25-11-13-28(3)4)21-20(19)22(29)17-14-15(31-5)6-8-18(17)26-21/h6-9,14,24H,10-13H2,1-5H3,(H,25,30)(H,26,29)/p+2

AuxInfo 1/1/N:15,16,17,18,19,4,1,2,3,20,21,22,23,5,12,8,6,9,11,7,10,13,14,25,26,24,27,28,30,29,31/E:(1,2)(3,4)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;s4d5;d6s7;s8;;;;;;;;s20;s21;d9s10;s11s20;s14s21;s15s16s22;s17s18s23;d14;s13;s12s19;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s30;s27;s28;/rC:0,-1.0057,0;4.3422,-1.5068,0;;5.2158,-1.0053,0;4.3415,.5094,0;3.4735,.0022,0;1.7358,0,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;.8676,-2.5033,0;-2.2302,2.1419,0;-2.5962,3.5079,0;-.9996,-6.0027,0;.0001,-7.003,0;6.0824,1.5022,0;.0019,2.0079,0;.0011,-4.003,0;-.8642,2.5079,0;.0007,-5.003,0;2.6038,-1.5046,0;.8679,1.5079,0;.0014,-3.003,0;-1.7302,3.0079,0;.0004,-6.003,0;1.7334,-3.0036,0;2.5985,1.5067,0;6.0818,.5022,0;-.4326,-1.2564,0;4.3417,-2.0068,0;-.4337,.2487,0;5.6486,-1.2557,0;4.3406,1.0094,0;-1.7972,1.8919,0;-2.6632,2.3919,0;-2.4802,1.7089,0;-2.8462,3.0749,0;-2.3462,3.9409,0;-3.0292,3.7579,0;-.9994,-5.5027,0;-.9997,-6.5027,0;-1.4996,-6.0025,0;.5001,-7.0032,0;-.4999,-7.0029,0;-.0001,-7.503,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;.2519,2.4409,0;-.2481,1.5749,0;.5011,-4.0032,0;-.4989,-4.0029,0;-1.1142,2.0749,0;-.6142,2.9409,0;-.4993,-5.0029,0;.5007,-5.0032,0;1.3009,1.7579,0;-.4315,-2.7529,0;3.0309,1.7579,0;-1.4802,3.4409,0;.5004,-6.0032,0;

Duplicates CHEMBL105362_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p7_t0.sdf

Formula	C₂₃H₃₃N₅O₃
MW	427.55
InChIKey	CKMROKZCLFVFRW-UOTSUVJZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	-0.0032
PSA	92.36
MR	127.215
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	270.75937
PM7_Total_Energy_ev	-5072.07766
PM7_Electronic_Energy_ev	-45383.65795
PM7_Dipole_Debye	15.33504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.172
PM7_LUMO_Energy_ev	-5.799
PM7_COSMO_Area_square_ang	463.81
PM7_COSMO_Volue_cubic_ang	527.41
PM7_Electron_Affinity_ev	5.799
PM7_Ionization_Energy_ev	12.172
PM7_Energy_Gap_ev	6.373
PM7_Global_Hardness_ev	3.1865
PM7_Global_Softness_ev	0.3138239447669857
PM7_Chemical_Potential_ev	-8.9855
PM7_Electronigativity_ev	8.9855
PM7_Back_Donation_Energy_ev	-0.796625
PM7_Electrophilicity_ev	12.668948729013024
OPENEYE_Name	2-[[1-[2-(dimethylammonio)ethylamino]-9-hydroxy-7-methoxy-acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(c2c(c1C(=O)NCC[NH+](C)C)nc3ccc(cc3c2O)OC)NCC[NH+](C)C
Canonical_SMILES	COc1ccc2c(c1)c(O)c1c(n2)c(ccc1NCC[NH+](C)C)C(=O)NCC[NH+](C)C
InChI	1/C23H31N5O3/c1-27(2)12-10-24-19-9-7-16(23(30)25-11-13-28(3)4)21-20(19)22(29)17-14-15(31-5)6-8-18(17)26-21/h6-9,14,24H,10-13H2,1-5H3,(H,25,30)(H,26,29)/p+2/fC23H33N5O3/h25,27-29H/q+2
InChI_3D	1S/C23H31N5O3/c1-27(2)12-10-24-19-9-7-16(23(30)25-11-13-28(3)4)21-20(19)22(29)17-14-15(31-5)6-8-18(17)26-21/h6-9,14,24H,10-13H2,1-5H3,(H,25,30)(H,26,29)/p+2
AuxInfo	1/1/N:15,16,17,18,19,4,1,2,3,20,21,22,23,5,12,8,6,9,11,7,10,13,14,25,26,24,27,28,30,29,31/E:(1,2)(3,4)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;s4d5;d6s7;s8;;;;;;;;s20;s21;d9s10;s11s20;s14s21;s15s16s22;s17s18s23;d14;s13;s12s19;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s30;s27;s28;/rC:0,-1.0057,0;4.3422,-1.5068,0;;5.2158,-1.0053,0;4.3415,.5094,0;3.4735,.0022,0;1.7358,0,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;.8676,-2.5033,0;-2.2302,2.1419,0;-2.5962,3.5079,0;-.9996,-6.0027,0;.0001,-7.003,0;6.0824,1.5022,0;.0019,2.0079,0;.0011,-4.003,0;-.8642,2.5079,0;.0007,-5.003,0;2.6038,-1.5046,0;.8679,1.5079,0;.0014,-3.003,0;-1.7302,3.0079,0;.0004,-6.003,0;1.7334,-3.0036,0;2.5985,1.5067,0;6.0818,.5022,0;-.4326,-1.2564,0;4.3417,-2.0068,0;-.4337,.2487,0;5.6486,-1.2557,0;4.3406,1.0094,0;-1.7972,1.8919,0;-2.6632,2.3919,0;-2.4802,1.7089,0;-2.8462,3.0749,0;-2.3462,3.9409,0;-3.0292,3.7579,0;-.9994,-5.5027,0;-.9997,-6.5027,0;-1.4996,-6.0025,0;.5001,-7.0032,0;-.4999,-7.0029,0;-.0001,-7.503,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;.2519,2.4409,0;-.2481,1.5749,0;.5011,-4.0032,0;-.4989,-4.0029,0;-1.1142,2.0749,0;-.6142,2.9409,0;-.4993,-5.0029,0;.5007,-5.0032,0;1.3009,1.7579,0;-.4315,-2.7529,0;3.0309,1.7579,0;-1.4802,3.4409,0;.5004,-6.0032,0;
Duplicates	CHEMBL105362_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p7_t0.sdf