CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12020_t0 (9754)

Formula C₁₉H₁₅F₃N₂O₃

MW 376.34

InChIKey CSKDFZIMJXRJGH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

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 1.69

logP 2.7321

PSA 66.48

MR 90.7912

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.75455

PM7_Total_Energy_ev -5189.95313

PM7_Electronic_Energy_ev -36687.90598

PM7_Dipole_Debye 4.53935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.173

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 344.34

PM7_COSMO_Volue_cubic_ang 404.04

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 10.173

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -5.7455

PM7_Electronigativity_ev 5.7455

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 3.727924364765669

OPENEYE_Name ~{N}-[(1~{R},2~{R},6~{S},7~{S},8~{S},10~{R})-3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide

SMILES c1cc(ccc1C(=O)NN2C(=O)C3C4C=CC(C3C2=O)C5C4C5)C(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1)C(F)(F)F)NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2[C@H]1C2

InChI 1/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/f/h23H

InChI_3D 1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+

AuxInfo 1/1/N:1,2,3,4,7,8,12,5,6,13,14,17,18,15,16,11,9,10,19,25,26,27,21,20,24,22,23/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(20,21,22)(26,27)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s5;;s7;s8;s9s13;s10s14s15;s12s13;s12s14s17;s6;s9s10;s11s20;d9;d10;d11;s19;s19;s19;s1;s2;s3;s4;s7;s8;s12;s12;s13;s14;s15;s16;s17;s18;s21;/rC:-2.9975,-1.7336,0;-2.9975,.0014,0;-4.0027,-1.7336,0;-4.0027,.0014,0;-2.5,-.8661,0;-4.5104,-.8661,0;4.1627,.6623,0;4.1344,-.7409,0;.8294,1.1415,0;.8294,-1.1414,0;-1.5,-.8661,0;5.8031,-.0006,0;3.3823,1.4064,0;3.3823,-1.4,0;2.1714,.7055,0;2.1714,-.7055,0;4.593,.6976,0;4.5933,-.6996,0;-5.5104,-.8661,0;;-1,0,0;.5204,2.0926,0;.5204,-2.0925,0;-1,-1.7321,0;-5.5104,-1.8661,0;-5.5104,.1339,0;-6.5104,-.8662,0;-2.7468,-2.1662,0;-2.7469,.4341,0;-4.2514,-2.1674,0;-4.2514,.4351,0;4.6243,.8545,0;4.5877,-.9519,0;6.1243,.3825,0;6.1246,-.3836,0;3.3835,1.9064,0;3.3832,-1.9,0;2.1189,1.2027,0;2.1198,-1.2028,0;4.8442,1.1299,0;4.8432,-.2665,0;-1.25,.433,0;

Duplicates DB12020_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t0.sdf

Formula	C₁₉H₁₅F₃N₂O₃
MW	376.34
InChIKey	CSKDFZIMJXRJGH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
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	1.69
logP	2.7321
PSA	66.48
MR	90.7912
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.75455
PM7_Total_Energy_ev	-5189.95313
PM7_Electronic_Energy_ev	-36687.90598
PM7_Dipole_Debye	4.53935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.173
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	344.34
PM7_COSMO_Volue_cubic_ang	404.04
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	10.173
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-5.7455
PM7_Electronigativity_ev	5.7455
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	3.727924364765669
OPENEYE_Name	~{N}-[(1~{R},2~{R},6~{S},7~{S},8~{S},10~{R})-3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide
SMILES	c1cc(ccc1C(=O)NN2C(=O)C3C4C=CC(C3C2=O)C5C4C5)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1)C(F)(F)F)NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2[C@H]1C2
InChI	1/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/f/h23H
InChI_3D	1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+
AuxInfo	1/1/N:1,2,3,4,7,8,12,5,6,13,14,17,18,15,16,11,9,10,19,25,26,27,21,20,24,22,23/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)(20,21,22)(26,27)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s5;;s7;s8;s9s13;s10s14s15;s12s13;s12s14s17;s6;s9s10;s11s20;d9;d10;d11;s19;s19;s19;s1;s2;s3;s4;s7;s8;s12;s12;s13;s14;s15;s16;s17;s18;s21;/rC:-2.9975,-1.7336,0;-2.9975,.0014,0;-4.0027,-1.7336,0;-4.0027,.0014,0;-2.5,-.8661,0;-4.5104,-.8661,0;4.1627,.6623,0;4.1344,-.7409,0;.8294,1.1415,0;.8294,-1.1414,0;-1.5,-.8661,0;5.8031,-.0006,0;3.3823,1.4064,0;3.3823,-1.4,0;2.1714,.7055,0;2.1714,-.7055,0;4.593,.6976,0;4.5933,-.6996,0;-5.5104,-.8661,0;;-1,0,0;.5204,2.0926,0;.5204,-2.0925,0;-1,-1.7321,0;-5.5104,-1.8661,0;-5.5104,.1339,0;-6.5104,-.8662,0;-2.7468,-2.1662,0;-2.7469,.4341,0;-4.2514,-2.1674,0;-4.2514,.4351,0;4.6243,.8545,0;4.5877,-.9519,0;6.1243,.3825,0;6.1246,-.3836,0;3.3835,1.9064,0;3.3832,-1.9,0;2.1189,1.2027,0;2.1198,-1.2028,0;4.8442,1.1299,0;4.8432,-.2665,0;-1.25,.433,0;
Duplicates	DB12020_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t0.sdf