CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198801_p0 (2541738)

Formula C₂₂H₂₂N₆O

MW 386.46

InChIKey RRJGBBMGTWCQKN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.9724

PSA 72.01

MR 114.973

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.24732

PM7_Total_Energy_ev -4408.13553

PM7_Electronic_Energy_ev -38667.50232

PM7_Dipole_Debye 3.81243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 391.46

PM7_COSMO_Volue_cubic_ang 465.51

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 3.334217318435754

OPENEYE_Name ~{N}-[[3-[2-(dimethylamino)ethyl]triazol-4-yl]methyl]benzofuro[3,2-b]quinolin-11-amine

SMILES c1ccc2c(c1)c(c3c(n2)c4ccccc4o3)NCc5cnnn5CCN(C)C

Canonical_SMILES CN(CCn1nncc1CNc1c2ccccc2nc2c1oc1c2cccc1)C

InChI 1/C22H22N6O/c1-27(2)11-12-28-15(14-24-26-28)13-23-20-16-7-3-5-9-18(16)25-21-17-8-4-6-10-19(17)29-22(20)21/h3-10,14H,11-13H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H22N6O/c1-27(2)11-12-28-15(14-24-26-28)13-23-20-16-7-3-5-9-18(16)25-21-17-8-4-6-10-19(17)29-22(20)21/h3-10,14H,11-13H2,1-2H3,(H,23,25)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,22,21,20,9,17,10,11,12,15,14,13,16,27,23,24,25,28,26,29/E:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d7s10;s11;s10;d8s11;s13d14;d9;;;s17;;s21;s9;s12d13;d23;s17s21s25;s14s20;s18s19s22;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:;6.9528,-1.0022,0;.0042,-1.0111,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;.8754,-1.5086,0;6.0808,.5048,0;5.257,2.8438,0;1.7424,.0018,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6115,.5047,0;5.2154,.0036,0;3.4792,.0014,0;4.345,3.2538,0;1.2656,5.9454,0;2.4238,7.2333,0;3.4787,2.7542,0;3.7035,4.9177,0;2.96,5.5863,0;5.9278,3.5875,0;2.6102,-1.5042,0;5.43,4.4565,0;4.4471,4.249,0;2.6124,2.2547,0;2.2164,6.255,0;4.3407,.5126,0;-.4336,.249,0;7.3861,-1.2517,0;-.4277,-1.263,0;7.382,.2584,0;.8717,1.0038,0;6.0814,-2.0041,0;.8772,-2.0086,0;6.0796,1.0048,0;5.3599,2.3545,0;1.4203,5.47,0;1.1108,6.4209,0;.7901,5.7907,0;1.9346,7.337,0;2.9129,7.1296,0;2.5274,7.7224,0;3.2289,3.1874,0;3.7285,2.3211,0;4.0379,5.2894,0;3.3692,4.5459,0;2.6256,5.2146,0;3.2943,5.9581,0;2.1795,2.5049,0;

Duplicates CHEMBL5198801_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198801_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198801_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198801_p0.sdf

Formula	C₂₂H₂₂N₆O
MW	386.46
InChIKey	RRJGBBMGTWCQKN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.9724
PSA	72.01
MR	114.973
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.24732
PM7_Total_Energy_ev	-4408.13553
PM7_Electronic_Energy_ev	-38667.50232
PM7_Dipole_Debye	3.81243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	391.46
PM7_COSMO_Volue_cubic_ang	465.51
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	3.334217318435754
OPENEYE_Name	~{N}-[[3-[2-(dimethylamino)ethyl]triazol-4-yl]methyl]benzofuro[3,2-b]quinolin-11-amine
SMILES	c1ccc2c(c1)c(c3c(n2)c4ccccc4o3)NCc5cnnn5CCN(C)C
Canonical_SMILES	CN(CCn1nncc1CNc1c2ccccc2nc2c1oc1c2cccc1)C
InChI	1/C22H22N6O/c1-27(2)11-12-28-15(14-24-26-28)13-23-20-16-7-3-5-9-18(16)25-21-17-8-4-6-10-19(17)29-22(20)21/h3-10,14H,11-13H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H22N6O/c1-27(2)11-12-28-15(14-24-26-28)13-23-20-16-7-3-5-9-18(16)25-21-17-8-4-6-10-19(17)29-22(20)21/h3-10,14H,11-13H2,1-2H3,(H,23,25)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,22,21,20,9,17,10,11,12,15,14,13,16,27,23,24,25,28,26,29/E:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d7s10;s11;s10;d8s11;s13d14;d9;;;s17;;s21;s9;s12d13;d23;s17s21s25;s14s20;s18s19s22;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:;6.9528,-1.0022,0;.0042,-1.0111,0;6.9498,.007,0;.8719,.5038,0;6.0818,-1.5041,0;.8754,-1.5086,0;6.0808,.5048,0;5.257,2.8438,0;1.7424,.0018,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6115,.5047,0;5.2154,.0036,0;3.4792,.0014,0;4.345,3.2538,0;1.2656,5.9454,0;2.4238,7.2333,0;3.4787,2.7542,0;3.7035,4.9177,0;2.96,5.5863,0;5.9278,3.5875,0;2.6102,-1.5042,0;5.43,4.4565,0;4.4471,4.249,0;2.6124,2.2547,0;2.2164,6.255,0;4.3407,.5126,0;-.4336,.249,0;7.3861,-1.2517,0;-.4277,-1.263,0;7.382,.2584,0;.8717,1.0038,0;6.0814,-2.0041,0;.8772,-2.0086,0;6.0796,1.0048,0;5.3599,2.3545,0;1.4203,5.47,0;1.1108,6.4209,0;.7901,5.7907,0;1.9346,7.337,0;2.9129,7.1296,0;2.5274,7.7224,0;3.2289,3.1874,0;3.7285,2.3211,0;4.0379,5.2894,0;3.3692,4.5459,0;2.6256,5.2146,0;3.2943,5.9581,0;2.1795,2.5049,0;
Duplicates	CHEMBL5198801_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198801_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198801_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198801_p0.sdf