CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104004_p0_t0 (4120)

Formula C₂₂H₂₉N₅O₃

MW 411.5

InChIKey IRZLOKVYNCZLGT-FUODBGTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.528

PSA 100.96

MR 120.231

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.31583

PM7_Total_Energy_ev -4909.541

PM7_Electronic_Energy_ev -42238.92966

PM7_Dipole_Debye 8.7587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -1.719

PM7_COSMO_Area_square_ang 443.14

PM7_COSMO_Volue_cubic_ang 499.66

PM7_Electron_Affinity_ev 1.719

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 6.662

PM7_Global_Hardness_ev 3.331

PM7_Global_Softness_ev 0.30021014710297206

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -0.83275

PM7_Electrophilicity_ev 3.8280546382467726

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

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

Canonical_SMILES CN(CCNC(=O)c1ccc(c2c1nc1ccc(cc1c2O)O)NCCN(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)/f/h24,29H

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)

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:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.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;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;-1.2302,4.0079,0;-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;-.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;6.0821,1.0022,0;3.0309,1.7579,0;

Duplicates CHEMBL104004_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p0_t0.sdf

Formula	C₂₂H₂₉N₅O₃
MW	411.5
InChIKey	IRZLOKVYNCZLGT-FUODBGTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.528
PSA	100.96
MR	120.231
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.31583
PM7_Total_Energy_ev	-4909.541
PM7_Electronic_Energy_ev	-42238.92966
PM7_Dipole_Debye	8.7587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-1.719
PM7_COSMO_Area_square_ang	443.14
PM7_COSMO_Volue_cubic_ang	499.66
PM7_Electron_Affinity_ev	1.719
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	6.662
PM7_Global_Hardness_ev	3.331
PM7_Global_Softness_ev	0.30021014710297206
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-0.83275
PM7_Electrophilicity_ev	3.8280546382467726
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-1-[2-(dimethylamino)ethylamino]-7,9-dihydroxy-acridine-4-carboxamide
SMILES	c1cc(c2c(c1C(=O)NCCN(C)C)nc3ccc(cc3c2O)O)NCCN(C)C
Canonical_SMILES	CN(CCNC(=O)c1ccc(c2c1nc1ccc(cc1c2O)O)NCCN(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)/f/h24,29H
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)
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:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.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;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;-1.2302,4.0079,0;-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;-.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;6.0821,1.0022,0;3.0309,1.7579,0;
Duplicates	CHEMBL104004_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p0_t0.sdf