CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12020_t1 (9755)

Formula C₁₉H₁₅F₃N₂O₃

MW 376.34

InChIKey PFTCYSLXMGONAY-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 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.7617

PSA 74.49

MR 90.5832

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.56308

PM7_Total_Energy_ev -5187.94497

PM7_Electronic_Energy_ev -36058.55825

PM7_Dipole_Debye 3.12774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -1.707

PM7_COSMO_Area_square_ang 353.84

PM7_COSMO_Volue_cubic_ang 403.32

PM7_Electron_Affinity_ev 1.707

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 6.696

PM7_Global_Hardness_ev 3.348

PM7_Global_Softness_ev 0.2986857825567503

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -0.837

PM7_Electrophilicity_ev 3.8161626344086024

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

SMILES c1cc(ccc1C(=O)Nn2c(c3c(c2O)C4C=CC3C5C4C5)O)C(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1)C(F)(F)F)Nn1c(O)c2c(c1O)[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/h1-6,10-13,26-27H,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/h1-6,10-13,26-27H,7H2,(H,23,25)/t10-,11+,12+,13-

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;d9s13;d10s14s15;s12s13;s12s14s17;s6;s9s10;s11s20;s9;s10;d11;s19;s19;s19;s1;s2;s3;s4;s7;s8;s12;s12;s13;s14;s17;s18;s21;s22;s23;/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;4.8442,1.1299,0;4.8432,-.2665,0;-1.25,.433,0;.0313,2.1965,0;.8549,-2.464,0;

Duplicates DB12020_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t1.sdf

Formula	C₁₉H₁₅F₃N₂O₃
MW	376.34
InChIKey	PFTCYSLXMGONAY-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	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.7617
PSA	74.49
MR	90.5832
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.56308
PM7_Total_Energy_ev	-5187.94497
PM7_Electronic_Energy_ev	-36058.55825
PM7_Dipole_Debye	3.12774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-1.707
PM7_COSMO_Area_square_ang	353.84
PM7_COSMO_Volue_cubic_ang	403.32
PM7_Electron_Affinity_ev	1.707
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	6.696
PM7_Global_Hardness_ev	3.348
PM7_Global_Softness_ev	0.2986857825567503
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-0.837
PM7_Electrophilicity_ev	3.8161626344086024
OPENEYE_Name	~{N}-[(1~{R},7~{S},8~{S},10~{R})-3,5-dihydroxy-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodeca-2,5,11-trien-4-yl]-4-(trifluoromethyl)benzamide
SMILES	c1cc(ccc1C(=O)Nn2c(c3c(c2O)C4C=CC3C5C4C5)O)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1)C(F)(F)F)Nn1c(O)c2c(c1O)[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/h1-6,10-13,26-27H,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/h1-6,10-13,26-27H,7H2,(H,23,25)/t10-,11+,12+,13-
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;d9s13;d10s14s15;s12s13;s12s14s17;s6;s9s10;s11s20;s9;s10;d11;s19;s19;s19;s1;s2;s3;s4;s7;s8;s12;s12;s13;s14;s17;s18;s21;s22;s23;/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;4.8442,1.1299,0;4.8432,-.2665,0;-1.25,.433,0;.0313,2.1965,0;.8549,-2.464,0;
Duplicates	DB12020_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12020_t1.sdf