CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110676_p0_t1 (11550)

Formula C₂₁H₁₉N₃O

MW 329.4

InChIKey OVIABDZPGHSRTO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 5.685

PSA 60.17

MR 104.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.00789

PM7_Total_Energy_ev -3688.19691

PM7_Electronic_Energy_ev -29619.41052

PM7_Dipole_Debye 5.13858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.469

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 351.14

PM7_COSMO_Volue_cubic_ang 395.37

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 7.469

PM7_Energy_Gap_ev 6.131

PM7_Global_Hardness_ev 3.0655

PM7_Global_Softness_ev 0.326211058554885

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -0.766375

PM7_Electrophilicity_ev 3.162748695155766

OPENEYE_Name 2-methoxy-~{N}1-(4-methylacridin-9-yl)benzene-1,4-diamine

SMILES c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4OC)N

Canonical_SMILES COc1cc(N)ccc1Nc1c2ccccc2nc2c1cccc2C

InChI 1/C21H19N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12H,22H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H19N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12H,22H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,1,2,3,6,4,5,7,8,9,10,13,16,11,12,14,17,19,15,18,23,22,24,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;s14d15;s16;s17s18;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s23;s24;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;4.3412,-2.5068,0;1.9365,5.6376,0;2.6038,-1.5046,0;-1.5345,4.6117,0;2.5965,2.2567,0;1.9421,4.6376,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.5381,5.1117,0;-1.9658,4.3586,0;3.0289,2.5078,0;

Duplicates CHEMBL110676_p0_t1;CHEMBL110676_p7_t1;CHEMBL1204322_m2_p0_t1;CHEMBL1204322_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t1.sdf

Formula	C₂₁H₁₉N₃O
MW	329.4
InChIKey	OVIABDZPGHSRTO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	5.685
PSA	60.17
MR	104.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.00789
PM7_Total_Energy_ev	-3688.19691
PM7_Electronic_Energy_ev	-29619.41052
PM7_Dipole_Debye	5.13858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.469
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	351.14
PM7_COSMO_Volue_cubic_ang	395.37
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	7.469
PM7_Energy_Gap_ev	6.131
PM7_Global_Hardness_ev	3.0655
PM7_Global_Softness_ev	0.326211058554885
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-0.766375
PM7_Electrophilicity_ev	3.162748695155766
OPENEYE_Name	2-methoxy-~{N}1-(4-methylacridin-9-yl)benzene-1,4-diamine
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)C)Nc4ccc(cc4OC)N
Canonical_SMILES	COc1cc(N)ccc1Nc1c2ccccc2nc2c1cccc2C
InChI	1/C21H19N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12H,22H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H19N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12H,22H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,3,6,4,5,7,8,9,10,13,16,11,12,14,17,19,15,18,23,22,24,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;;d4;s5;d6;d7s11;s12s13;s8d10;s9;s11d12;s10d17;s13;;s14d15;s16;s17s18;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s23;s24;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;4.3412,-2.5068,0;1.9365,5.6376,0;2.6038,-1.5046,0;-1.5345,4.6117,0;2.5965,2.2567,0;1.9421,4.6376,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.5381,5.1117,0;-1.9658,4.3586,0;3.0289,2.5078,0;
Duplicates	CHEMBL110676_p0_t1;CHEMBL110676_p7_t1;CHEMBL1204322_m2_p0_t1;CHEMBL1204322_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t1.sdf