CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16735_p0 (13084)

Formula C₁₈H₁₇F₄N₃O₃

MW 399.35

InChIKey ODGXXYXJORZPHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 3.1444

PSA 88.68

MR 93.9537

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.42146

PM7_Total_Energy_ev -5747.14797

PM7_Electronic_Energy_ev -42236.60027

PM7_Dipole_Debye 3.61865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -1.461

PM7_COSMO_Area_square_ang 367.34

PM7_COSMO_Volue_cubic_ang 431.09

PM7_Electron_Affinity_ev 1.461

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -5.366

PM7_Electronigativity_ev 5.366

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 3.686806145966709

OPENEYE_Name [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridyl]oxy]phenyl]-[(3~{R},4~{R})-3-fluoro-4-hydroxy-pyrrolidin-1-yl]methanone

SMILES c1cc(cc(c1)Oc2cc(cc(n2)C(F)(F)F)CN)C(=O)N3CC(C(C3)F)O

Canonical_SMILES NCc1cc(Oc2cccc(c2)C(=O)N2C[C@H]([C@@H](C2)O)F)nc(c1)C(F)(F)F

InChI 1/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2

InChI_3D 1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1

AuxInfo 1/0/N:1,2,3,5,6,4,17,14,13,8,7,9,16,15,10,11,12,18,25,26,27,28,21,19,20,23,22,24/E:(20,21,22)/rA:45cCCCCCCCCCCCCCCCCCCNNNOOOFFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;s7;;;s13;s14s15;s8;s10;d10s11;s12s13s14;s17;d12;s15;s9s11;s16;s18;s18;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s21;s21;s23;/rC:.8749,4.5156,0;1.7439,5.0105,0;.8719,3.5104,0;2.6069,3.5053,0;-.8675,.4975,0;.8675,.4975,0;2.6099,4.5105,0;;1.7379,3.0001,0;-.8675,1.5027,0;.8675,1.5027,0;4.1268,5.3832,0;5.9073,5.2857,0;5.0975,3.8829,0;6.5784,4.5444,0;6.0777,3.677,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;4.992,4.8819,0;0,-2,0;4.1283,6.3832,0;7.9951,3.517,0;1.735,2.0001,0;5.7702,2.7255,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;.443,4.7675,0;1.7454,5.5105,0;.4375,3.263,0;3.04,3.2553,0;-1.3001,.2469,0;1.3001,.2469,0;6.3116,5.5798,0;5.6579,5.719,0;4.5975,3.8823,0;5.0461,3.3855,0;6.9123,4.9165,0;6.5346,3.474,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;-.433,-2.25,0;8.4517,3.7208,0;

Duplicates DB16735_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p0.sdf

Formula	C₁₈H₁₇F₄N₃O₃
MW	399.35
InChIKey	ODGXXYXJORZPHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	3.1444
PSA	88.68
MR	93.9537
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.42146
PM7_Total_Energy_ev	-5747.14797
PM7_Electronic_Energy_ev	-42236.60027
PM7_Dipole_Debye	3.61865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-1.461
PM7_COSMO_Area_square_ang	367.34
PM7_COSMO_Volue_cubic_ang	431.09
PM7_Electron_Affinity_ev	1.461
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-5.366
PM7_Electronigativity_ev	5.366
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	3.686806145966709
OPENEYE_Name	[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridyl]oxy]phenyl]-[(3~{R},4~{R})-3-fluoro-4-hydroxy-pyrrolidin-1-yl]methanone
SMILES	c1cc(cc(c1)Oc2cc(cc(n2)C(F)(F)F)CN)C(=O)N3CC(C(C3)F)O
Canonical_SMILES	NCc1cc(Oc2cccc(c2)C(=O)N2C[C@H]([C@@H](C2)O)F)nc(c1)C(F)(F)F
InChI	1/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2
InChI_3D	1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1
AuxInfo	1/0/N:1,2,3,5,6,4,17,14,13,8,7,9,16,15,10,11,12,18,25,26,27,28,21,19,20,23,22,24/E:(20,21,22)/rA:45cCCCCCCCCCCCCCCCCCCNNNOOOFFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;s7;;;s13;s14s15;s8;s10;d10s11;s12s13s14;s17;d12;s15;s9s11;s16;s18;s18;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s21;s21;s23;/rC:.8749,4.5156,0;1.7439,5.0105,0;.8719,3.5104,0;2.6069,3.5053,0;-.8675,.4975,0;.8675,.4975,0;2.6099,4.5105,0;;1.7379,3.0001,0;-.8675,1.5027,0;.8675,1.5027,0;4.1268,5.3832,0;5.9073,5.2857,0;5.0975,3.8829,0;6.5784,4.5444,0;6.0777,3.677,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;4.992,4.8819,0;0,-2,0;4.1283,6.3832,0;7.9951,3.517,0;1.735,2.0001,0;5.7702,2.7255,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;.443,4.7675,0;1.7454,5.5105,0;.4375,3.263,0;3.04,3.2553,0;-1.3001,.2469,0;1.3001,.2469,0;6.3116,5.5798,0;5.6579,5.719,0;4.5975,3.8823,0;5.0461,3.3855,0;6.9123,4.9165,0;6.5346,3.474,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;-.433,-2.25,0;8.4517,3.7208,0;
Duplicates	DB16735_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p0.sdf