CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08384_t1 (7981)

Formula C₂₅H₂₀N₄O

MW 392.46

InChIKey RQDDHVVAAJVVKM-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

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 4.3

logP 5.1897

PSA 63.69

MR 117.552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.07872

PM7_Total_Energy_ev -4378.35402

PM7_Electronic_Energy_ev -35607.03245

PM7_Dipole_Debye 5.82423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 413.06

PM7_COSMO_Volue_cubic_ang 474.06

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 3.4330292917242247

OPENEYE_Name 2-[[4-[4-(4-pyridylmethyl)-1~{H}-pyrazol-5-yl]phenoxy]methyl]quinoline

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(cn[nH]4)Cc5ccncc5

Canonical_SMILES n1ccc(cc1)Cc1cn[nH]c1c1ccc(cc1)OCc1ccc2c(n1)cccc2

InChI 1/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)/f/h29H

InChI_3D 1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)

AuxInfo 1/1/N:1,2,3,7,4,5,6,10,8,9,11,12,13,14,24,15,25,18,16,17,19,23,21,20,22,26,29,27,28,30/E:(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;;d11;s12;;d3s4;s5d6;s11d12;s15;d7s16;s8d9;s17d19;s10;s18s19;s23;s13d14;s20d23;s22;d15s28;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;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;9.2861,2.9971,0;10.9812,2.6271,0;9.5004,3.9791,0;11.1955,3.6092,0;10.2652,-.3756,0;1.7371,0,0;7.8212,.4731,0;10.0276,2.326,0;9.6011,.372,0;1.7414,1.0089,0;6.0855,1.4875,0;8.6845,-.0315,0;3.4848,1.0014,0;9.8143,1.349,0;4.3535,1.4968,0;10.4562,4.2902,0;2.6125,1.5125,0;8.7827,-1.0283,0;9.7644,-1.2416,0;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;8.81,2.8444,0;11.3505,2.29,0;9.1297,4.3146,0;11.6723,3.7597,0;10.7626,-.3252,0;10.3028,1.2424,0;9.3258,1.4556,0;4.1058,1.9311,0;4.6012,1.0624,0;8.4093,-1.3608,0;

Duplicates DB08384_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t1.sdf

Formula	C₂₅H₂₀N₄O
MW	392.46
InChIKey	RQDDHVVAAJVVKM-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
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	4.3
logP	5.1897
PSA	63.69
MR	117.552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.07872
PM7_Total_Energy_ev	-4378.35402
PM7_Electronic_Energy_ev	-35607.03245
PM7_Dipole_Debye	5.82423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	413.06
PM7_COSMO_Volue_cubic_ang	474.06
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	3.4330292917242247
OPENEYE_Name	2-[[4-[4-(4-pyridylmethyl)-1~{H}-pyrazol-5-yl]phenoxy]methyl]quinoline
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(cn[nH]4)Cc5ccncc5
Canonical_SMILES	n1ccc(cc1)Cc1cn[nH]c1c1ccc(cc1)OCc1ccc2c(n1)cccc2
InChI	1/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)/f/h29H
InChI_3D	1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
AuxInfo	1/1/N:1,2,3,7,4,5,6,10,8,9,11,12,13,14,24,15,25,18,16,17,19,23,21,20,22,26,29,27,28,30/E:(6,7)(9,10)(11,12)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;;d11;s12;;d3s4;s5d6;s11d12;s15;d7s16;s8d9;s17d19;s10;s18s19;s23;s13d14;s20d23;s22;d15s28;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;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;9.2861,2.9971,0;10.9812,2.6271,0;9.5004,3.9791,0;11.1955,3.6092,0;10.2652,-.3756,0;1.7371,0,0;7.8212,.4731,0;10.0276,2.326,0;9.6011,.372,0;1.7414,1.0089,0;6.0855,1.4875,0;8.6845,-.0315,0;3.4848,1.0014,0;9.8143,1.349,0;4.3535,1.4968,0;10.4562,4.2902,0;2.6125,1.5125,0;8.7827,-1.0283,0;9.7644,-1.2416,0;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;8.81,2.8444,0;11.3505,2.29,0;9.1297,4.3146,0;11.6723,3.7597,0;10.7626,-.3252,0;10.3028,1.2424,0;9.3258,1.4556,0;4.1058,1.9311,0;4.6012,1.0624,0;8.4093,-1.3608,0;
Duplicates	DB08384_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t1.sdf