CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08387 (7985)

Formula C₂₅H₂₀N₄O

MW 392.46

InChIKey AZEXWHKOMMASPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.2763

PSA 52.83

MR 118.436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.49768

PM7_Total_Energy_ev -4378.06575

PM7_Electronic_Energy_ev -35291.15928

PM7_Dipole_Debye 4.56786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 419.62

PM7_COSMO_Volue_cubic_ang 469.68

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 3.155606327119979

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

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(cn(n4)C)c5ccncc5

Canonical_SMILES Cn1nc(c(c1)c1ccncc1)c1ccc(cc1)OCc1ccc2c(n1)cccc2

InChI 1/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3

InChI_3D 1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3

AuxInfo 1/0/N:24,1,2,3,7,4,5,6,10,8,9,11,12,13,14,15,25,18,16,17,23,21,19,20,22,26,27,28,29,30/E:(7,8)(10,11)(12,13)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;;d11;s12;;d3s4;s5d6;s11d12;d15s18;d7s16;s8d9;s17s19;s10;;s23;s13d14;s20d23;d22;s15s24s28;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;/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;10.922,2.3863,0;9.2263,2.7532,0;11.1346,3.3688,0;9.4388,3.7356,0;10.2654,-.3745,0;1.7371,0,0;7.8212,.4731,0;9.969,2.0835,0;9.5989,.3731,0;1.7414,1.0089,0;6.0855,1.4875,0;8.6845,-.0315,0;3.4848,1.0014,0;10.166,-2.1556,0;4.3535,1.4968,0;10.394,4.0484,0;2.6125,1.5125,0;8.7808,-1.0273,0;9.7624,-1.2406,0;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;11.2919,2.0499,0;8.7504,2.5997,0;11.6111,3.5202,0;9.0675,4.0705,0;10.7629,-.3241,0;9.7085,-2.3573,0;10.6234,-1.9538,0;10.3677,-2.6131,0;4.1058,1.9311,0;4.6012,1.0624,0;

Duplicates DB08387

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08387.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08387.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08387.sdf

Formula	C₂₅H₂₀N₄O
MW	392.46
InChIKey	AZEXWHKOMMASPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.2763
PSA	52.83
MR	118.436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.49768
PM7_Total_Energy_ev	-4378.06575
PM7_Electronic_Energy_ev	-35291.15928
PM7_Dipole_Debye	4.56786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	419.62
PM7_COSMO_Volue_cubic_ang	469.68
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	3.155606327119979
OPENEYE_Name	2-[[4-[1-methyl-4-(4-pyridyl)pyrazol-3-yl]phenoxy]methyl]quinoline
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(cn(n4)C)c5ccncc5
Canonical_SMILES	Cn1nc(c(c1)c1ccncc1)c1ccc(cc1)OCc1ccc2c(n1)cccc2
InChI	1/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
InChI_3D	1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
AuxInfo	1/0/N:24,1,2,3,7,4,5,6,10,8,9,11,12,13,14,15,25,18,16,17,23,21,19,20,22,26,27,28,29,30/E:(7,8)(10,11)(12,13)(14,15)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;;d11;s12;;d3s4;s5d6;s11d12;d15s18;d7s16;s8d9;s17s19;s10;;s23;s13d14;s20d23;d22;s15s24s28;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s24;s24;s25;s25;/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;10.922,2.3863,0;9.2263,2.7532,0;11.1346,3.3688,0;9.4388,3.7356,0;10.2654,-.3745,0;1.7371,0,0;7.8212,.4731,0;9.969,2.0835,0;9.5989,.3731,0;1.7414,1.0089,0;6.0855,1.4875,0;8.6845,-.0315,0;3.4848,1.0014,0;10.166,-2.1556,0;4.3535,1.4968,0;10.394,4.0484,0;2.6125,1.5125,0;8.7808,-1.0273,0;9.7624,-1.2406,0;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;11.2919,2.0499,0;8.7504,2.5997,0;11.6111,3.5202,0;9.0675,4.0705,0;10.7629,-.3241,0;9.7085,-2.3573,0;10.6234,-1.9538,0;10.3677,-2.6131,0;4.1058,1.9311,0;4.6012,1.0624,0;
Duplicates	DB08387
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08387.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08387.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08387.sdf