CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16735_p7 (13085)

Formula C₁₈H₁₈F₄N₃O₃

MW 400.36

InChIKey ODGXXYXJORZPHE-AOZHDHPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.7273

PSA 90.3

MR 95.2114

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.16117

PM7_Total_Energy_ev -5753.52241

PM7_Electronic_Energy_ev -42624.91302

PM7_Dipole_Debye 25.25646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.157

PM7_LUMO_Energy_ev -5.086

PM7_COSMO_Area_square_ang 367.89

PM7_COSMO_Volue_cubic_ang 438.6

PM7_Electron_Affinity_ev 5.086

PM7_Ionization_Energy_ev 11.157

PM7_Energy_Gap_ev 6.071

PM7_Global_Hardness_ev 3.0355

PM7_Global_Softness_ev 0.3294350189425136

PM7_Chemical_Potential_ev -8.1215

PM7_Electronigativity_ev 8.1215

PM7_Back_Donation_Energy_ev -0.758875

PM7_Electrophilicity_ev 10.86456304562675

OPENEYE_Name [2-[3-[(3~{R},4~{R})-3-fluoro-4-hydroxy-pyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridyl]methylammonium

SMILES c1cc(cc(c1)Oc2cc(cc(n2)C(F)(F)F)C[NH3+])C(=O)N3CC(C(C3)F)O

Canonical_SMILES [NH3+]Cc1cc(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/p+1/fC18H18F4N3O3/h23H/q+1

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/p+1/t13-,14-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNN+OOOFFFFHHHHHHHHHHHHHHHHHH/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;s21;/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;.5,-2,0;-.5,-2,0;8.4517,3.7208,0;0,-2.5,0;

Duplicates DB16735_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p7.sdf

Formula	C₁₈H₁₈F₄N₃O₃
MW	400.36
InChIKey	ODGXXYXJORZPHE-AOZHDHPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.7273
PSA	90.3
MR	95.2114
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.16117
PM7_Total_Energy_ev	-5753.52241
PM7_Electronic_Energy_ev	-42624.91302
PM7_Dipole_Debye	25.25646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.157
PM7_LUMO_Energy_ev	-5.086
PM7_COSMO_Area_square_ang	367.89
PM7_COSMO_Volue_cubic_ang	438.6
PM7_Electron_Affinity_ev	5.086
PM7_Ionization_Energy_ev	11.157
PM7_Energy_Gap_ev	6.071
PM7_Global_Hardness_ev	3.0355
PM7_Global_Softness_ev	0.3294350189425136
PM7_Chemical_Potential_ev	-8.1215
PM7_Electronigativity_ev	8.1215
PM7_Back_Donation_Energy_ev	-0.758875
PM7_Electrophilicity_ev	10.86456304562675
OPENEYE_Name	[2-[3-[(3~{R},4~{R})-3-fluoro-4-hydroxy-pyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)-4-pyridyl]methylammonium
SMILES	c1cc(cc(c1)Oc2cc(cc(n2)C(F)(F)F)C[NH3+])C(=O)N3CC(C(C3)F)O
Canonical_SMILES	[NH3+]Cc1cc(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/p+1/fC18H18F4N3O3/h23H/q+1
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/p+1/t13-,14-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNN+OOOFFFFHHHHHHHHHHHHHHHHHH/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;s21;/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;.5,-2,0;-.5,-2,0;8.4517,3.7208,0;0,-2.5,0;
Duplicates	DB16735_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16735_p7.sdf