CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09285_p7 (8931)

Formula C₁₉H₂₁F₃N₃O₃

MW 396.39

InChIKey LDXSPUSKBDTEKA-KDIVLJNGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.5581

PSA 64.89

MR 100.842

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.12592

PM7_Total_Energy_ev -5451.97679

PM7_Electronic_Energy_ev -42647.56064

PM7_Dipole_Debye 14.48367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.659

PM7_LUMO_Energy_ev -4.04

PM7_COSMO_Area_square_ang 363.28

PM7_COSMO_Volue_cubic_ang 452.75

PM7_Electron_Affinity_ev 4.04

PM7_Ionization_Energy_ev 11.659

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -7.8495

PM7_Electronigativity_ev 7.8495

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 8.086973388896181

OPENEYE_Name 2-morpholin-4-ium-4-ylethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

SMILES c1cc(cc(c1)Nc2c(cccn2)C(=O)OCC[NH+]3CCOCC3)C(F)(F)F

Canonical_SMILES O=C(c1cccnc1Nc1cccc(c1)C(F)(F)F)OCC[NH+]1CCOCC1

InChI 1/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)/p+1/fC19H21F3N3O3/h24-25H/q+1

InChI_3D 1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)/p+1

AuxInfo 1/1/N:1,2,4,5,3,7,13,14,17,15,16,18,6,9,10,8,11,12,19,26,27,28,20,22,21,23,24,25/E:(7,8)(10,11)(20,21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+NOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;;;s13;s14;;s17;s9;d7s11;s13s14s17;s10s11;d12;s15s16;s12s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s21;/rC:.8749,4.5156,0;-.8675,.4975,0;;1.7439,5.0105,0;.8719,3.5104,0;2.6069,3.5053,0;-.8675,1.5027,0;.8675,.4975,0;2.6099,4.5105,0;1.7379,3.0001,0;.8675,1.5027,0;1.7328,-.0038,0;5.6149,-3.6529,0;5.3178,-1.9436,0;6.6053,-3.4808,0;6.3081,-1.7714,0;3.4619,-2.0063,0;2.5966,-1.505,0;3.4767,5.0092,0;0,2.0104,0;4.9762,-2.8835,0;1.735,2.0001,0;2.5995,.495,0;6.9569,-2.5391,0;1.7313,-1.0038,0;3.9754,4.1424,0;2.978,5.8759,0;4.3435,5.5079,0;.443,4.7675,0;-1.3001,.2469,0;0,-.5,0;1.7454,5.5105,0;.4375,3.263,0;3.04,3.2553,0;-1.3012,1.7514,0;5.1808,-3.9011,0;5.7844,-4.1234,0;5.3185,-1.4436,0;4.8254,-1.8565,0;6.6031,-3.9808,0;7.0971,-3.5707,0;6.7408,-1.5208,0;6.1373,-1.3015,0;3.2113,-2.4389,0;3.7126,-1.5736,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1673,1.7489,0;4.6535,-3.2654,0;

Duplicates DB09285_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09285_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09285_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09285_p7.sdf

Formula	C₁₉H₂₁F₃N₃O₃
MW	396.39
InChIKey	LDXSPUSKBDTEKA-KDIVLJNGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.5581
PSA	64.89
MR	100.842
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.12592
PM7_Total_Energy_ev	-5451.97679
PM7_Electronic_Energy_ev	-42647.56064
PM7_Dipole_Debye	14.48367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.659
PM7_LUMO_Energy_ev	-4.04
PM7_COSMO_Area_square_ang	363.28
PM7_COSMO_Volue_cubic_ang	452.75
PM7_Electron_Affinity_ev	4.04
PM7_Ionization_Energy_ev	11.659
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-7.8495
PM7_Electronigativity_ev	7.8495
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	8.086973388896181
OPENEYE_Name	2-morpholin-4-ium-4-ylethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILES	c1cc(cc(c1)Nc2c(cccn2)C(=O)OCC[NH+]3CCOCC3)C(F)(F)F
Canonical_SMILES	O=C(c1cccnc1Nc1cccc(c1)C(F)(F)F)OCC[NH+]1CCOCC1
InChI	1/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)/p+1/fC19H21F3N3O3/h24-25H/q+1
InChI_3D	1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)/p+1
AuxInfo	1/1/N:1,2,4,5,3,7,13,14,17,15,16,18,6,9,10,8,11,12,19,26,27,28,20,22,21,23,24,25/E:(7,8)(10,11)(20,21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+NOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;;;s13;s14;;s17;s9;d7s11;s13s14s17;s10s11;d12;s15s16;s12s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;s21;/rC:.8749,4.5156,0;-.8675,.4975,0;;1.7439,5.0105,0;.8719,3.5104,0;2.6069,3.5053,0;-.8675,1.5027,0;.8675,.4975,0;2.6099,4.5105,0;1.7379,3.0001,0;.8675,1.5027,0;1.7328,-.0038,0;5.6149,-3.6529,0;5.3178,-1.9436,0;6.6053,-3.4808,0;6.3081,-1.7714,0;3.4619,-2.0063,0;2.5966,-1.505,0;3.4767,5.0092,0;0,2.0104,0;4.9762,-2.8835,0;1.735,2.0001,0;2.5995,.495,0;6.9569,-2.5391,0;1.7313,-1.0038,0;3.9754,4.1424,0;2.978,5.8759,0;4.3435,5.5079,0;.443,4.7675,0;-1.3001,.2469,0;0,-.5,0;1.7454,5.5105,0;.4375,3.263,0;3.04,3.2553,0;-1.3012,1.7514,0;5.1808,-3.9011,0;5.7844,-4.1234,0;5.3185,-1.4436,0;4.8254,-1.8565,0;6.6031,-3.9808,0;7.0971,-3.5707,0;6.7408,-1.5208,0;6.1373,-1.3015,0;3.2113,-2.4389,0;3.7126,-1.5736,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1673,1.7489,0;4.6535,-3.2654,0;
Duplicates	DB09285_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09285_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09285_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09285_p7.sdf