CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16073_p7 (12802)

Formula C₂₄H₂₅F₃N₅O₃

MW 488.49

InChIKey IPCYZQQFECEHLI-KBYGISMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.9236

PSA 88.31

MR 132.298

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.95058

PM7_Total_Energy_ev -6490.75699

PM7_Electronic_Energy_ev -51706.9427

PM7_Dipole_Debye 44.42234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.873

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 478.05

PM7_COSMO_Volue_cubic_ang 548.16

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 10.873

PM7_Energy_Gap_ev 6.935

PM7_Global_Hardness_ev 3.4675

PM7_Global_Softness_ev 0.2883922134102379

PM7_Chemical_Potential_ev -7.4055

PM7_Electronigativity_ev 7.4055

PM7_Back_Donation_Energy_ev -0.866875

PM7_Electrophilicity_ev 7.907920728190339

OPENEYE_Name 7-methyl-5-[3-(piperazin-4-ium-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)CN5CC[NH2+]CC5)C2)OC(F)(F)F

Canonical_SMILES Cc1cc(cc2c1C(=O)N(C2)Cc1ccc(cc1)OC(F)(F)F)c1onc(n1)CN1CC[NH2+]CC1

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/p+1/fC24H25F3N5O3/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.1728,5.5477,0;-2.5889,6.2554,0;-3.7628,4.63,0;-2.1789,5.3377,0;.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;-4.5864,5.2668,0;-4.5219,5.9056,0;-2.6225,6.7542,0;-2.1036,6.376,0;-3.7263,4.1314,0;-4.2477,4.508,0;-1.7645,5.6175,0;-1.8317,4.9778,0;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;-4.0379,6.5826,0;-3.4497,6.8455,0;

Duplicates DB16073_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p7.sdf

Formula	C₂₄H₂₅F₃N₅O₃
MW	488.49
InChIKey	IPCYZQQFECEHLI-KBYGISMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.9236
PSA	88.31
MR	132.298
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.95058
PM7_Total_Energy_ev	-6490.75699
PM7_Electronic_Energy_ev	-51706.9427
PM7_Dipole_Debye	44.42234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.873
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	478.05
PM7_COSMO_Volue_cubic_ang	548.16
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	10.873
PM7_Energy_Gap_ev	6.935
PM7_Global_Hardness_ev	3.4675
PM7_Global_Softness_ev	0.2883922134102379
PM7_Chemical_Potential_ev	-7.4055
PM7_Electronigativity_ev	7.4055
PM7_Back_Donation_Energy_ev	-0.866875
PM7_Electrophilicity_ev	7.907920728190339
OPENEYE_Name	7-methyl-5-[3-(piperazin-4-ium-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)CN5CC[NH2+]CC5)C2)OC(F)(F)F
Canonical_SMILES	Cc1cc(cc2c1C(=O)N(C2)Cc1ccc(cc1)OC(F)(F)F)c1onc(n1)CN1CC[NH2+]CC1
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/p+1/fC24H25F3N5O3/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-4.1728,5.5477,0;-2.5889,6.2554,0;-3.7628,4.63,0;-2.1789,5.3377,0;.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;-4.5864,5.2668,0;-4.5219,5.9056,0;-2.6225,6.7542,0;-2.1036,6.376,0;-3.7263,4.1314,0;-4.2477,4.508,0;-1.7645,5.6175,0;-1.8317,4.9778,0;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;-4.0379,6.5826,0;-3.4497,6.8455,0;
Duplicates	DB16073_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16073_p7.sdf