CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16073_p0 (12801)

Formula C₂₄H₂₄F₃N₅O₃

MW 487.49

InChIKey IPCYZQQFECEHLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.7094

PSA 83.73

MR 131.335

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.82551

PM7_Total_Energy_ev -6483.71329

PM7_Electronic_Energy_ev -51262.23894

PM7_Dipole_Debye 1.98728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 476.08

PM7_COSMO_Volue_cubic_ang 545.05

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -5.23

PM7_Electronigativity_ev 5.23

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 3.646081045054652

OPENEYE_Name 7-methyl-5-[3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindolin-1-one

SMILES c1cc(ccc1CN2C(=O)c3c(cc(cc3C)c4nc(no4)CN5CCNCC5)C2)OC(F)(F)F

Canonical_SMILES Cc1cc(cc2c1C(=O)N(C2)Cc1ccc(cc1)OC(F)(F)F)c1onc(n1)CN1CCNCC1

InChI 1/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3

InChI_3D 1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,17,18,19,20,6,5,22,16,23,11,10,7,9,12,14,8,13,15,24,33,34,35,27,25,26,29,28,30,32,31/E:(2,3)(4,5)(6,7)(8,9)(25,26,27)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;;s5d8;s1d2;d6s8;s3d4;s7;;s8;s9;;;s17;s18;s11;s10;s14;;d13s14;d14;s17s18;s15s16s22;s19s20s23;d15;s13s26;s12s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:5.7832,1.3698,0;5.7834,-.3652,0;6.7884,1.3699,0;6.7886,-.3651,0;.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;5.2858,.5023,0;.868,-.4979,0;7.2962,.5024,0;-.8675,1.5033,0;-1.952,2.7035,0;2.6938,-.3126,0;2.6938,1.3168,0;-2.5929,6.2644,0;-4.1768,5.5568,0;-2.1829,5.3467,0;-3.7668,4.6391,0;.8674,-1.4979,0;4.2858,.5023,0;-2.3599,3.6165,0;9.5461,1.3686,0;-.9719,2.4977,0;-2.4527,1.8361,0;-3.5878,6.3649,0;3.2858,.5022,0;-2.7678,4.5296,0;3.0028,-1.2637,0;-1.7789,1.091,0;9.0462,.5025,0;8.6801,1.8685,0;10.4122,.8686,0;10.0461,2.2346,0;5.5326,1.8025,0;5.5327,-.7978,0;7.0371,1.8037,0;7.0373,-.7988,0;.868,2.0137,0;-.4327,-.2506,0;2.4905,1.7736,0;3.1268,1.5668,0;-2.6293,6.7631,0;-2.108,6.3865,0;-4.5912,5.277,0;-4.5239,5.9166,0;-1.7693,5.6277,0;-1.8337,4.9889,0;-3.7332,4.1402,0;-4.252,4.5184,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;4.2858,.0023,0;4.2858,1.0023,0;-2.8164,3.4126,0;-1.9034,3.8205,0;-3.7918,6.8214,0;

Duplicates DB16073_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p0.sdf

Formula	C₂₄H₂₄F₃N₅O₃
MW	487.49
InChIKey	IPCYZQQFECEHLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.7094
PSA	83.73
MR	131.335
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.82551
PM7_Total_Energy_ev	-6483.71329
PM7_Electronic_Energy_ev	-51262.23894
PM7_Dipole_Debye	1.98728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	476.08
PM7_COSMO_Volue_cubic_ang	545.05
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-5.23
PM7_Electronigativity_ev	5.23
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	3.646081045054652
OPENEYE_Name	7-methyl-5-[3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindolin-1-one
SMILES	c1cc(ccc1CN2C(=O)c3c(cc(cc3C)c4nc(no4)CN5CCNCC5)C2)OC(F)(F)F
Canonical_SMILES	Cc1cc(cc2c1C(=O)N(C2)Cc1ccc(cc1)OC(F)(F)F)c1onc(n1)CN1CCNCC1
InChI	1/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3
InChI_3D	1S/C24H24F3N5O3/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27/h2-5,10-11,28H,6-9,12-14H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,17,18,19,20,6,5,22,16,23,11,10,7,9,12,14,8,13,15,24,33,34,35,27,25,26,29,28,30,32,31/E:(2,3)(4,5)(6,7)(8,9)(25,26,27)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;;s5d8;s1d2;d6s8;s3d4;s7;;s8;s9;;;s17;s18;s11;s10;s14;;d13s14;d14;s17s18;s15s16s22;s19s20s23;d15;s13s26;s12s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:5.7832,1.3698,0;5.7834,-.3652,0;6.7884,1.3699,0;6.7886,-.3651,0;.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;5.2858,.5023,0;.868,-.4979,0;7.2962,.5024,0;-.8675,1.5033,0;-1.952,2.7035,0;2.6938,-.3126,0;2.6938,1.3168,0;-2.5929,6.2644,0;-4.1768,5.5568,0;-2.1829,5.3467,0;-3.7668,4.6391,0;.8674,-1.4979,0;4.2858,.5023,0;-2.3599,3.6165,0;9.5461,1.3686,0;-.9719,2.4977,0;-2.4527,1.8361,0;-3.5878,6.3649,0;3.2858,.5022,0;-2.7678,4.5296,0;3.0028,-1.2637,0;-1.7789,1.091,0;9.0462,.5025,0;8.6801,1.8685,0;10.4122,.8686,0;10.0461,2.2346,0;5.5326,1.8025,0;5.5327,-.7978,0;7.0371,1.8037,0;7.0373,-.7988,0;.868,2.0137,0;-.4327,-.2506,0;2.4905,1.7736,0;3.1268,1.5668,0;-2.6293,6.7631,0;-2.108,6.3865,0;-4.5912,5.277,0;-4.5239,5.9166,0;-1.7693,5.6277,0;-1.8337,4.9889,0;-3.7332,4.1402,0;-4.252,4.5184,0;1.3674,-1.4982,0;.8672,-1.9979,0;.3674,-1.4976,0;4.2858,.0023,0;4.2858,1.0023,0;-2.8164,3.4126,0;-1.9034,3.8205,0;-3.7918,6.8214,0;
Duplicates	DB16073_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p0.sdf