CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194930_p0 (2537586)

Formula C₂₃H₂₄N₆O

MW 400.48

InChIKey WMWNVYSJUFKBIC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

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 3.75

logP 4.3625

PSA 72.01

MR 119.78

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.08059

PM7_Total_Energy_ev -4558.12946

PM7_Electronic_Energy_ev -41541.99504

PM7_Dipole_Debye 3.72605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 397.87

PM7_COSMO_Volue_cubic_ang 498.48

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 3.208080604534005

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

SMILES c1ccc2c(c1)c(c3c(n2)c4ccccc4o3)NCc5cnnn5CCCN(C)C

Canonical_SMILES CN(CCCn1nncc1CNc1c2ccccc2nc2c1oc1c2cccc1)C

InChI 1/C23H24N6O/c1-28(2)12-7-13-29-16(15-25-27-29)14-24-21-17-8-3-5-10-19(17)26-22-18-9-4-6-11-20(18)30-23(21)22/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H24N6O/c1-28(2)12-7-13-29-16(15-25-27-29)14-24-21-17-8-3-5-10-19(17)26-22-18-9-4-6-11-20(18)30-23(21)22/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,24,26)

AuxInfo 1/1/N:18,19,1,2,3,4,21,5,6,7,8,23,22,20,9,17,10,11,12,15,14,13,16,28,24,25,26,29,27,30/E:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d7s10;s11;s10;d8s11;s13d14;d9;;;s17;;s21;s21;s9;s12d13;d24;s17s22s26;s14s20;s18s19s23;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/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;5.2566,2.0938,0;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;4.3446,2.5038,0;.5216,5.8641,0;1.6798,7.152,0;3.4783,2.0042,0;2.9596,4.8363,0;3.7031,4.1677,0;2.216,5.505,0;5.9275,2.8375,0;2.6102,-1.5042,0;5.4296,3.7065,0;4.4467,3.499,0;2.612,1.5047,0;1.4725,6.1737,0;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;5.3595,1.6045,0;.6764,5.3887,0;.3668,6.3396,0;.0462,5.7093,0;1.1907,7.2557,0;2.169,7.0483,0;1.7835,7.6411,0;3.2285,2.4374,0;3.7281,1.5711,0;2.6252,4.4646,0;3.2939,5.2081,0;4.0375,4.5394,0;3.3688,3.7959,0;1.8817,5.1333,0;2.5504,5.8768,0;2.1791,1.7549,0;

Duplicates CHEMBL5194930_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194930_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194930_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194930_p0.sdf

Formula	C₂₃H₂₄N₆O
MW	400.48
InChIKey	WMWNVYSJUFKBIC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
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	3.75
logP	4.3625
PSA	72.01
MR	119.78
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.08059
PM7_Total_Energy_ev	-4558.12946
PM7_Electronic_Energy_ev	-41541.99504
PM7_Dipole_Debye	3.72605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	397.87
PM7_COSMO_Volue_cubic_ang	498.48
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	3.208080604534005
OPENEYE_Name	~{N}-[[3-[3-(dimethylamino)propyl]triazol-4-yl]methyl]benzofuro[3,2-b]quinolin-11-amine
SMILES	c1ccc2c(c1)c(c3c(n2)c4ccccc4o3)NCc5cnnn5CCCN(C)C
Canonical_SMILES	CN(CCCn1nncc1CNc1c2ccccc2nc2c1oc1c2cccc1)C
InChI	1/C23H24N6O/c1-28(2)12-7-13-29-16(15-25-27-29)14-24-21-17-8-3-5-10-19(17)26-22-18-9-4-6-11-20(18)30-23(21)22/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H24N6O/c1-28(2)12-7-13-29-16(15-25-27-29)14-24-21-17-8-3-5-10-19(17)26-22-18-9-4-6-11-20(18)30-23(21)22/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,24,26)
AuxInfo	1/1/N:18,19,1,2,3,4,21,5,6,7,8,23,22,20,9,17,10,11,12,15,14,13,16,28,24,25,26,29,27,30/E:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d7s10;s11;s10;d8s11;s13d14;d9;;;s17;;s21;s21;s9;s12d13;d24;s17s22s26;s14s20;s18s19s23;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/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;5.2566,2.0938,0;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;4.3446,2.5038,0;.5216,5.8641,0;1.6798,7.152,0;3.4783,2.0042,0;2.9596,4.8363,0;3.7031,4.1677,0;2.216,5.505,0;5.9275,2.8375,0;2.6102,-1.5042,0;5.4296,3.7065,0;4.4467,3.499,0;2.612,1.5047,0;1.4725,6.1737,0;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;5.3595,1.6045,0;.6764,5.3887,0;.3668,6.3396,0;.0462,5.7093,0;1.1907,7.2557,0;2.169,7.0483,0;1.7835,7.6411,0;3.2285,2.4374,0;3.7281,1.5711,0;2.6252,4.4646,0;3.2939,5.2081,0;4.0375,4.5394,0;3.3688,3.7959,0;1.8817,5.1333,0;2.5504,5.8768,0;2.1791,1.7549,0;
Duplicates	CHEMBL5194930_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194930_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194930_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194930_p0.sdf