CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08384_t0 (7980)

Formula C₂₅H₂₀N₄O

MW 392.46

InChIKey RQDDHVVAAJVVKM-LELJVTLKNA-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 117.44218

PM7_Total_Energy_ev -4378.29664

PM7_Electronic_Energy_ev -35607.00434

PM7_Dipole_Debye 3.47951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 412.48

PM7_COSMO_Volue_cubic_ang 472.86

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 3.2471022040868784

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

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)Cc5ccncc5

Canonical_SMILES n1ccc(cc1)Cc1c[nH]nc1c1ccc(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/h27H

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;d15;d7s16;s8d9;s17s19;s10;s18s19;s23;s13d14;s20d23;d22;s15s28;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s29;/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;7.4889,-3.3336,0;6.3371,-2.0361,0;6.7371,-4.0009,0;5.5853,-2.7034,0;9.7591,-1.2407,0;1.7371,0,0;7.8212,.4731,0;7.285,-2.3546,0;8.7807,-1.0268,0;1.7414,1.0089,0;6.0855,1.4875,0;8.6845,-.0315,0;3.4848,1.0014,0;8.0329,-1.6907,0;4.3535,1.4968,0;5.7815,-3.6892,0;2.6125,1.5125,0;9.5994,.3732,0;10.267,-.3774,0;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;7.9635,-3.4908,0;6.2373,-1.5462,0;6.8391,-4.4904,0;5.1114,-2.5442,0;9.9593,-1.6989,0;7.7009,-1.3168,0;8.3648,-2.0646,0;4.1058,1.9311,0;4.6012,1.0624,0;10.7646,-.3287,0;

Duplicates DB08384_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t0.sdf

Formula	C₂₅H₂₀N₄O
MW	392.46
InChIKey	RQDDHVVAAJVVKM-LELJVTLKNA-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	117.44218
PM7_Total_Energy_ev	-4378.29664
PM7_Electronic_Energy_ev	-35607.00434
PM7_Dipole_Debye	3.47951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	412.48
PM7_COSMO_Volue_cubic_ang	472.86
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	3.2471022040868784
OPENEYE_Name	2-[[4-[4-(4-pyridylmethyl)-1~{H}-pyrazol-3-yl]phenoxy]methyl]quinoline
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)Cc5ccncc5
Canonical_SMILES	n1ccc(cc1)Cc1c[nH]nc1c1ccc(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/h27H
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;d15;d7s16;s8d9;s17s19;s10;s18s19;s23;s13d14;s20d23;d22;s15s28;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s25;s25;s29;/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;7.4889,-3.3336,0;6.3371,-2.0361,0;6.7371,-4.0009,0;5.5853,-2.7034,0;9.7591,-1.2407,0;1.7371,0,0;7.8212,.4731,0;7.285,-2.3546,0;8.7807,-1.0268,0;1.7414,1.0089,0;6.0855,1.4875,0;8.6845,-.0315,0;3.4848,1.0014,0;8.0329,-1.6907,0;4.3535,1.4968,0;5.7815,-3.6892,0;2.6125,1.5125,0;9.5994,.3732,0;10.267,-.3774,0;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;7.9635,-3.4908,0;6.2373,-1.5462,0;6.8391,-4.4904,0;5.1114,-2.5442,0;9.9593,-1.6989,0;7.7009,-1.3168,0;8.3648,-2.0646,0;4.1058,1.9311,0;4.6012,1.0624,0;10.7646,-.3287,0;
Duplicates	DB08384_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08384_t0.sdf