CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08386_t0 (7983)

Formula C₂₄H₁₈N₄O

MW 378.43

InChIKey VRWJZGHUCOFGPZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 5.2659

PSA 63.69

MR 113.535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.4067

PM7_Total_Energy_ev -4228.33862

PM7_Electronic_Energy_ev -33169.01159

PM7_Dipole_Debye 3.66679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 398.84

PM7_COSMO_Volue_cubic_ang 447.22

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.214464100738055

OPENEYE_Name 2-[[4-[4-(4-pyridyl)-1~{H}-pyrazol-3-yl]phenoxy]methyl]quinoline

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5

Canonical_SMILES n1ccc(cc1)c1c[nH]nc1c1ccc(cc1)OCc1ccc2c(n1)cccc2

InChI 1/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)/f/h26H

InChI_3D 1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)

AuxInfo 1/1/N:1,2,3,7,4,5,6,10,8,9,11,12,13,14,15,24,18,16,17,23,21,19,20,22,25,28,26,27,29/E:(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;;d11;s12;;d3s4;s5d6;s11d12;d15s18;d7s16;s8d9;s17s19;s10;s23;s13d14;s20d23;d22;s15s27;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s28;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;6.9539,-.0248,0;7.8294,1.4731,0;.8707,1.5185,0;6.0861,.4824,0;6.9616,1.9803,0;3.4805,-.0073,0;8.8842,-3.0482,0;7.7324,-1.7507,0;8.1325,-3.7155,0;6.9807,-2.418,0;10.4066,-1.6191,0;1.7371,0,0;7.8212,.4731,0;8.6804,-2.0692,0;9.4282,-1.4053,0;1.7414,1.0089,0;6.0855,1.4875,0;9.332,-.41,0;3.4848,1.0014,0;4.3535,1.4968,0;7.1769,-3.4038,0;2.6125,1.5125,0;10.2469,-.0052,0;10.9145,-.7559,0;5.2222,1.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;6.952,-.5248,0;8.2641,1.7201,0;.8707,2.0185,0;5.6525,.2334,0;6.9657,2.4803,0;3.9121,-.2597,0;9.3589,-3.2054,0;7.6326,-1.2607,0;8.2344,-4.205,0;6.5067,-2.2588,0;10.6068,-2.0773,0;4.1058,1.9311,0;4.6012,1.0624,0;11.4121,-.7072,0;

Duplicates DB08386_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08386_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08386_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08386_t0.sdf

Formula	C₂₄H₁₈N₄O
MW	378.43
InChIKey	VRWJZGHUCOFGPZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	5.2659
PSA	63.69
MR	113.535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.4067
PM7_Total_Energy_ev	-4228.33862
PM7_Electronic_Energy_ev	-33169.01159
PM7_Dipole_Debye	3.66679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	398.84
PM7_COSMO_Volue_cubic_ang	447.22
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.214464100738055
OPENEYE_Name	2-[[4-[4-(4-pyridyl)-1~{H}-pyrazol-3-yl]phenoxy]methyl]quinoline
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5
Canonical_SMILES	n1ccc(cc1)c1c[nH]nc1c1ccc(cc1)OCc1ccc2c(n1)cccc2
InChI	1/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)/f/h26H
InChI_3D	1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)
AuxInfo	1/1/N:1,2,3,7,4,5,6,10,8,9,11,12,13,14,15,24,18,16,17,23,21,19,20,22,25,28,26,27,29/E:(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;;d11;s12;;d3s4;s5d6;s11d12;d15s18;d7s16;s8d9;s17s19;s10;s23;s13d14;s20d23;d22;s15s27;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s28;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;6.9539,-.0248,0;7.8294,1.4731,0;.8707,1.5185,0;6.0861,.4824,0;6.9616,1.9803,0;3.4805,-.0073,0;8.8842,-3.0482,0;7.7324,-1.7507,0;8.1325,-3.7155,0;6.9807,-2.418,0;10.4066,-1.6191,0;1.7371,0,0;7.8212,.4731,0;8.6804,-2.0692,0;9.4282,-1.4053,0;1.7414,1.0089,0;6.0855,1.4875,0;9.332,-.41,0;3.4848,1.0014,0;4.3535,1.4968,0;7.1769,-3.4038,0;2.6125,1.5125,0;10.2469,-.0052,0;10.9145,-.7559,0;5.2222,1.9921,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;6.952,-.5248,0;8.2641,1.7201,0;.8707,2.0185,0;5.6525,.2334,0;6.9657,2.4803,0;3.9121,-.2597,0;9.3589,-3.2054,0;7.6326,-1.2607,0;8.2344,-4.205,0;6.5067,-2.2588,0;10.6068,-2.0773,0;4.1058,1.9311,0;4.6012,1.0624,0;11.4121,-.7072,0;
Duplicates	DB08386_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08386_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08386_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08386_t0.sdf