CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105362_p0_t0 (5560)

Formula C₂₃H₃₁N₅O₃

MW 425.53

InChIKey CKMROKZCLFVFRW-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.831

PSA 89.96

MR 124.7

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.57092

PM7_Total_Energy_ev -5059.11531

PM7_Electronic_Energy_ev -44430.60047

PM7_Dipole_Debye 9.61119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.992

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 461.7

PM7_COSMO_Volue_cubic_ang 519.82

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 7.992

PM7_Energy_Gap_ev 6.353

PM7_Global_Hardness_ev 3.1765

PM7_Global_Softness_ev 0.31481189988981584

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -0.794125

PM7_Electrophilicity_ev 3.650092908861955

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-1-[2-(dimethylamino)ethylamino]-9-hydroxy-7-methoxy-acridine-4-carboxamide

SMILES c1cc(c2c(c1C(=O)NCCN(C)C)nc3ccc(cc3c2O)OC)NCCN(C)C

Canonical_SMILES COc1ccc2c(c1)c(O)c1c(n2)c(ccc1NCCN(C)C)C(=O)NCCN(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)/f/h25,29H

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)

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:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7302,4.0079,0;-2.5962,2.5079,0;.8663,-6.5033,0;2.5983,-6.5039,0;6.0824,1.5022,0;.0019,2.0079,0;1.7331,-4.0036,0;-.8642,2.5079,0;1.7328,-5.0036,0;2.6038,-1.5046,0;.8679,1.5079,0;1.7334,-3.0036,0;-1.7302,3.0079,0;1.7325,-6.0036,0;.0014,-3.003,0;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;-1.2302,4.0079,0;-2.2302,4.0079,0;-1.7302,4.5079,0;-2.8462,2.9409,0;-2.3462,2.0749,0;-3.0292,2.2579,0;1.1161,-6.9364,0;.6164,-6.0702,0;.4332,-6.7532,0;2.3482,-6.9368,0;2.8485,-6.0709,0;3.0313,-6.754,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;-.2481,1.5749,0;.2519,2.4409,0;2.2331,-4.0037,0;1.2331,-4.0034,0;-.6142,2.9409,0;-1.1142,2.0749,0;1.2328,-5.0034,0;2.2328,-5.0037,0;1.3009,1.7579,0;2.1665,-2.7537,0;3.0309,1.7579,0;

Duplicates CHEMBL105362_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p0_t0.sdf

Formula	C₂₃H₃₁N₅O₃
MW	425.53
InChIKey	CKMROKZCLFVFRW-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.831
PSA	89.96
MR	124.7
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.57092
PM7_Total_Energy_ev	-5059.11531
PM7_Electronic_Energy_ev	-44430.60047
PM7_Dipole_Debye	9.61119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.992
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	461.7
PM7_COSMO_Volue_cubic_ang	519.82
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	7.992
PM7_Energy_Gap_ev	6.353
PM7_Global_Hardness_ev	3.1765
PM7_Global_Softness_ev	0.31481189988981584
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-0.794125
PM7_Electrophilicity_ev	3.650092908861955
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-1-[2-(dimethylamino)ethylamino]-9-hydroxy-7-methoxy-acridine-4-carboxamide
SMILES	c1cc(c2c(c1C(=O)NCCN(C)C)nc3ccc(cc3c2O)OC)NCCN(C)C
Canonical_SMILES	COc1ccc2c(c1)c(O)c1c(n2)c(ccc1NCCN(C)C)C(=O)NCCN(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)/f/h25,29H
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)
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:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7302,4.0079,0;-2.5962,2.5079,0;.8663,-6.5033,0;2.5983,-6.5039,0;6.0824,1.5022,0;.0019,2.0079,0;1.7331,-4.0036,0;-.8642,2.5079,0;1.7328,-5.0036,0;2.6038,-1.5046,0;.8679,1.5079,0;1.7334,-3.0036,0;-1.7302,3.0079,0;1.7325,-6.0036,0;.0014,-3.003,0;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;-1.2302,4.0079,0;-2.2302,4.0079,0;-1.7302,4.5079,0;-2.8462,2.9409,0;-2.3462,2.0749,0;-3.0292,2.2579,0;1.1161,-6.9364,0;.6164,-6.0702,0;.4332,-6.7532,0;2.3482,-6.9368,0;2.8485,-6.0709,0;3.0313,-6.754,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;-.2481,1.5749,0;.2519,2.4409,0;2.2331,-4.0037,0;1.2331,-4.0034,0;-.6142,2.9409,0;-1.1142,2.0749,0;1.2328,-5.0034,0;2.2328,-5.0037,0;1.3009,1.7579,0;2.1665,-2.7537,0;3.0309,1.7579,0;
Duplicates	CHEMBL105362_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105362_p0_t0.sdf