CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16068_p0 (12793)

Formula C₂₅H₃₂FN₅O₂

MW 453.56

InChIKey CQOJHAJWCDJEAT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.7964

PSA 76.31

MR 129.955

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.55274

PM7_Total_Energy_ev -5487.97295

PM7_Electronic_Energy_ev -50517.43281

PM7_Dipole_Debye 6.64105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 463.66

PM7_COSMO_Volue_cubic_ang 551.13

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 3.6079557749526643

OPENEYE_Name 1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolyl]-~{N}-tetrahydropyran-4-yl-piperidin-4-amine

SMILES c1c2c(c(c(nc2c(cc1CC)F)N3CCC(CC3)NC4CCOCC4)c5nc(no5)C)C

Canonical_SMILES CCc1cc(F)c2c(c1)c(C)c(c(n2)N1CCC(CC1)NC1CCOCC1)c1onc(n1)C

InChI 1/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3

InChI_3D 1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3

AuxInfo 1/0/N:24,22,23,25,12,13,14,15,16,17,18,19,1,2,6,11,5,20,21,3,8,4,7,9,10,33,27,30,26,28,29,32,31/E:(5,6)(7,8)(9,10)(11,12)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s3d4;s3;s2d7;s4;s4;;;;;;s12;s13;s14;s15;s12s13;s14s15;s6;s11;;s5s24;s7d9;d10s11;d11;s9s16s17;s20s21;s10s28;s18s19;s8;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:.8707,-.4993,0;0,1.0089,0;1.7371,0,0;3.4805,-.0073,0;;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.9911,-.8908,0;6.0654,-2.1002,0;6.0974,1.4926,0;5.238,2.9998,0;9.4171,4.2427,0;8.0961,5.3676,0;5.2242,.9947,0;4.3648,2.5019,0;10.0688,5.008,0;8.7478,6.1329,0;6.0999,2.4927,0;8.4341,4.4263,0;2.5983,-1.5053,0;6.4655,-3.0167,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6125,1.5125,0;5.087,-1.8861,0;6.5735,-1.2371,0;4.3535,1.4968,0;6.7088,4.1333,0;5.9061,-.4863,0;9.7375,5.957,0;.8707,2.5185,0;.8712,-.9993,0;-.4338,1.2576,0;6.5901,1.5778,0;6.2664,1.0221,0;4.919,3.3848,0;5.5621,3.3805,0;9.2418,3.7744,0;9.848,3.9891,0;7.7772,5.7526,0;7.6618,5.1199,0;5.5443,.6106,0;4.9023,.6121,0;3.8716,2.4196,0;4.1972,2.9729,0;10.3866,4.622,0;10.5046,5.2531,0;8.9204,6.6021,0;8.3162,6.3852,0;6.5919,2.4037,0;8.4299,3.9264,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;6.9237,-2.8166,0;6.0073,-3.2168,0;6.6655,-3.4749,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;-2.1632,-1.2532,0;-.6147,-.9339,0;-1.1159,-.0686,0;6.3898,4.5184,0;

Duplicates DB16068_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16068_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16068_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16068_p0.sdf

Formula	C₂₅H₃₂FN₅O₂
MW	453.56
InChIKey	CQOJHAJWCDJEAT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.7964
PSA	76.31
MR	129.955
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.55274
PM7_Total_Energy_ev	-5487.97295
PM7_Electronic_Energy_ev	-50517.43281
PM7_Dipole_Debye	6.64105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	463.66
PM7_COSMO_Volue_cubic_ang	551.13
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	3.6079557749526643
OPENEYE_Name	1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolyl]-~{N}-tetrahydropyran-4-yl-piperidin-4-amine
SMILES	c1c2c(c(c(nc2c(cc1CC)F)N3CCC(CC3)NC4CCOCC4)c5nc(no5)C)C
Canonical_SMILES	CCc1cc(F)c2c(c1)c(C)c(c(n2)N1CCC(CC1)NC1CCOCC1)c1onc(n1)C
InChI	1/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
InChI_3D	1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
AuxInfo	1/0/N:24,22,23,25,12,13,14,15,16,17,18,19,1,2,6,11,5,20,21,3,8,4,7,9,10,33,27,30,26,28,29,32,31/E:(5,6)(7,8)(9,10)(11,12)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s3d4;s3;s2d7;s4;s4;;;;;;s12;s13;s14;s15;s12s13;s14s15;s6;s11;;s5s24;s7d9;d10s11;d11;s9s16s17;s20s21;s10s28;s18s19;s8;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:.8707,-.4993,0;0,1.0089,0;1.7371,0,0;3.4805,-.0073,0;;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.9911,-.8908,0;6.0654,-2.1002,0;6.0974,1.4926,0;5.238,2.9998,0;9.4171,4.2427,0;8.0961,5.3676,0;5.2242,.9947,0;4.3648,2.5019,0;10.0688,5.008,0;8.7478,6.1329,0;6.0999,2.4927,0;8.4341,4.4263,0;2.5983,-1.5053,0;6.4655,-3.0167,0;-1.7306,-1.0025,0;-.8653,-.5013,0;2.6125,1.5125,0;5.087,-1.8861,0;6.5735,-1.2371,0;4.3535,1.4968,0;6.7088,4.1333,0;5.9061,-.4863,0;9.7375,5.957,0;.8707,2.5185,0;.8712,-.9993,0;-.4338,1.2576,0;6.5901,1.5778,0;6.2664,1.0221,0;4.919,3.3848,0;5.5621,3.3805,0;9.2418,3.7744,0;9.848,3.9891,0;7.7772,5.7526,0;7.6618,5.1199,0;5.5443,.6106,0;4.9023,.6121,0;3.8716,2.4196,0;4.1972,2.9729,0;10.3866,4.622,0;10.5046,5.2531,0;8.9204,6.6021,0;8.3162,6.3852,0;6.5919,2.4037,0;8.4299,3.9264,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;6.9237,-2.8166,0;6.0073,-3.2168,0;6.6655,-3.4749,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;-2.1632,-1.2532,0;-.6147,-.9339,0;-1.1159,-.0686,0;6.3898,4.5184,0;
Duplicates	DB16068_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16068_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16068_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16068_p0.sdf