CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104004_p7_t0 (4122)

Formula C₂₂H₃₁N₅O₃

MW 413.52

InChIKey IRZLOKVYNCZLGT-PDADXKGJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.25

logP -0.3062

PSA 103.36

MR 122.746

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.95953

PM7_Total_Energy_ev -4922.50477

PM7_Electronic_Energy_ev -43131.52137

PM7_Dipole_Debye 16.30316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.402

PM7_LUMO_Energy_ev -5.865

PM7_COSMO_Area_square_ang 444.13

PM7_COSMO_Volue_cubic_ang 504.97

PM7_Electron_Affinity_ev 5.865

PM7_Ionization_Energy_ev 12.402

PM7_Energy_Gap_ev 6.537

PM7_Global_Hardness_ev 3.2685

PM7_Global_Softness_ev 0.30595074193054916

PM7_Chemical_Potential_ev -9.1335

PM7_Electronigativity_ev 9.1335

PM7_Back_Donation_Energy_ev -0.817125

PM7_Electrophilicity_ev 12.761331229921982

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

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

Canonical_SMILES C[NH+](CCNC(=O)c1ccc(c2c1nc1ccc(cc1c2O)O)NCC[NH+](C)C)C

InChI 1/C22H29N5O3/c1-26(2)11-9-23-18-8-6-15(22(30)24-10-12-27(3)4)20-19(18)21(29)16-13-14(28)5-7-17(16)25-20/h5-8,13,23,28H,9-12H2,1-4H3,(H,24,30)(H,25,29)/p+2/fC22H31N5O3/h24,26-27,29H/q+2

InChI_3D 1S/C22H29N5O3/c1-26(2)11-9-23-18-8-6-15(22(30)24-10-12-27(3)4)20-19(18)21(29)16-13-14(28)5-7-17(16)25-20/h5-8,13,23,28H,9-12H2,1-4H3,(H,24,30)(H,25,29)/p+2

AuxInfo 1/1/N:15,16,17,18,4,1,2,3,19,20,21,22,5,12,8,6,9,11,7,10,13,14,24,25,23,26,27,29,30,28/E:(1,2)(3,4)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;s4d5;d6s7;s8;;;;;;;s19;s20;d9s10;s11s19;s14s20;s15s16s21;s17s18s22;d14;s12;s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s29;s30;s26;s27;/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;.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;6.0818,.5022,0;2.5985,1.5067,0;-.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;.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;6.0821,1.0022,0;3.0309,1.7579,0;-1.4802,3.4409,0;.5004,-6.0032,0;

Duplicates CHEMBL104004_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p7_t0.sdf

Formula	C₂₂H₃₁N₅O₃
MW	413.52
InChIKey	IRZLOKVYNCZLGT-PDADXKGJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.25
logP	-0.3062
PSA	103.36
MR	122.746
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.95953
PM7_Total_Energy_ev	-4922.50477
PM7_Electronic_Energy_ev	-43131.52137
PM7_Dipole_Debye	16.30316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.402
PM7_LUMO_Energy_ev	-5.865
PM7_COSMO_Area_square_ang	444.13
PM7_COSMO_Volue_cubic_ang	504.97
PM7_Electron_Affinity_ev	5.865
PM7_Ionization_Energy_ev	12.402
PM7_Energy_Gap_ev	6.537
PM7_Global_Hardness_ev	3.2685
PM7_Global_Softness_ev	0.30595074193054916
PM7_Chemical_Potential_ev	-9.1335
PM7_Electronigativity_ev	9.1335
PM7_Back_Donation_Energy_ev	-0.817125
PM7_Electrophilicity_ev	12.761331229921982
OPENEYE_Name	2-[[1-[2-(dimethylammonio)ethylamino]-7,9-dihydroxy-acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(c2c(c1C(=O)NCC[NH+](C)C)nc3ccc(cc3c2O)O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNC(=O)c1ccc(c2c1nc1ccc(cc1c2O)O)NCC[NH+](C)C)C
InChI	1/C22H29N5O3/c1-26(2)11-9-23-18-8-6-15(22(30)24-10-12-27(3)4)20-19(18)21(29)16-13-14(28)5-7-17(16)25-20/h5-8,13,23,28H,9-12H2,1-4H3,(H,24,30)(H,25,29)/p+2/fC22H31N5O3/h24,26-27,29H/q+2
InChI_3D	1S/C22H29N5O3/c1-26(2)11-9-23-18-8-6-15(22(30)24-10-12-27(3)4)20-19(18)21(29)16-13-14(28)5-7-17(16)25-20/h5-8,13,23,28H,9-12H2,1-4H3,(H,24,30)(H,25,29)/p+2
AuxInfo	1/1/N:15,16,17,18,4,1,2,3,19,20,21,22,5,12,8,6,9,11,7,10,13,14,24,25,23,26,27,29,30,28/E:(1,2)(3,4)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2s6;s7d8;s3d7;s4d5;d6s7;s8;;;;;;;s19;s20;d9s10;s11s19;s14s20;s15s16s21;s17s18s22;d14;s12;s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s29;s30;s26;s27;/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;.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;6.0818,.5022,0;2.5985,1.5067,0;-.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;.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;6.0821,1.0022,0;3.0309,1.7579,0;-1.4802,3.4409,0;.5004,-6.0032,0;
Duplicates	CHEMBL104004_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p7_t0.sdf