CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06281 (5773)

Formula C₂₆H₂₅F₉N₂O₄

MW 600.49

InChIKey CMSGWTNRGKRWGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.43

logP 8.2629

PSA 59.08

MR 130.629

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -609.26429

PM7_Total_Energy_ev -9278.12806

PM7_Electronic_Energy_ev -82853.71727

PM7_Dipole_Debye 8.91495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 482.47

PM7_COSMO_Volue_cubic_ang 645.25

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -5.2795

PM7_Electronigativity_ev 5.2795

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 3.468100068433495

OPENEYE_Name ethyl (2~{R},4~{S})-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonyl-amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2~{H}-quinoline-1-carboxylate

SMILES c1cc2c(cc1C(F)(F)F)C(CC(N2C(=O)OCC)CC)N(C(=O)OC)Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F

Canonical_SMILES CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3

InChI_3D 1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1

AuxInfo 1/0/N:18,19,20,22,23,1,2,4,5,6,3,15,21,9,8,10,11,17,7,12,16,14,13,24,25,26,33,34,35,36,37,38,39,40,41,28,27,30,29,32,31/E:(8,9)(16,17)(25,26)(27,28,29)(30,31,32,33,34,35)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s5;s4d6;d5s6;s2d7;;;;s7s15;s15;;;;s9;s17s18;s19;s8;s10;s11;s12s13s17;s14s16s21;d13;d14;s13s23;s14s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;6.3316,-2.2863,0;6.0432,-.5753,0;7.6691,-1.1809,0;1.7371,0,0;;5.6923,-1.5172,0;7.3182,-2.1228,0;7.0334,-.4023,0;1.7414,1.0089,0;2.6176,3.2625,0;3.373,-2.7903,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.1795,2.8769,0;1.7589,5.765,0;2.0395,-3.8956,0;4.7065,-1.6849,0;3.8322,1.9391,0;1.7559,4.765,0;-.8653,-.5013,0;7.9541,-2.8946,0;7.3824,.5348,0;2.6125,1.5125,0;3.7207,-1.8526,0;3.4851,3.76,0;4.0111,-3.5602,0;1.753,3.765,0;2.3871,-2.958,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;8.7259,-2.2587,0;7.1824,-3.5305,0;8.59,-3.6664,0;6.4453,.8839,0;8.3195,.1858,0;7.7315,1.4719,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;6.1571,-2.7548,0;5.7236,-.1908,0;8.1624,-1.0992,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.9768,.9121,0;4.6484,2.7032,0;3.7107,3.0505,0;4.3532,3.3457,0;1.2589,5.7665,0;2.2589,5.7635,0;1.7603,6.265,0;1.5706,-3.7217,0;2.5083,-4.0694,0;1.8656,-4.3644,0;4.7904,-2.1779,0;4.6227,-1.192,0;4.301,1.7655,0;3.3633,2.1128,0;2.2559,4.7636,0;1.256,4.7665,0;

Duplicates DB06281

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06281.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06281.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06281.sdf

Formula	C₂₆H₂₅F₉N₂O₄
MW	600.49
InChIKey	CMSGWTNRGKRWGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.43
logP	8.2629
PSA	59.08
MR	130.629
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-609.26429
PM7_Total_Energy_ev	-9278.12806
PM7_Electronic_Energy_ev	-82853.71727
PM7_Dipole_Debye	8.91495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	482.47
PM7_COSMO_Volue_cubic_ang	645.25
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-5.2795
PM7_Electronigativity_ev	5.2795
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	3.468100068433495
OPENEYE_Name	ethyl (2~{R},4~{S})-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonyl-amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2~{H}-quinoline-1-carboxylate
SMILES	c1cc2c(cc1C(F)(F)F)C(CC(N2C(=O)OCC)CC)N(C(=O)OC)Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3
InChI_3D	1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
AuxInfo	1/0/N:18,19,20,22,23,1,2,4,5,6,3,15,21,9,8,10,11,17,7,12,16,14,13,24,25,26,33,34,35,36,37,38,39,40,41,28,27,30,29,32,31/E:(8,9)(16,17)(25,26)(27,28,29)(30,31,32,33,34,35)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s5;s4d6;d5s6;s2d7;;;;s7s15;s15;;;;s9;s17s18;s19;s8;s10;s11;s12s13s17;s14s16s21;d13;d14;s13s23;s14s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;6.3316,-2.2863,0;6.0432,-.5753,0;7.6691,-1.1809,0;1.7371,0,0;;5.6923,-1.5172,0;7.3182,-2.1228,0;7.0334,-.4023,0;1.7414,1.0089,0;2.6176,3.2625,0;3.373,-2.7903,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.1795,2.8769,0;1.7589,5.765,0;2.0395,-3.8956,0;4.7065,-1.6849,0;3.8322,1.9391,0;1.7559,4.765,0;-.8653,-.5013,0;7.9541,-2.8946,0;7.3824,.5348,0;2.6125,1.5125,0;3.7207,-1.8526,0;3.4851,3.76,0;4.0111,-3.5602,0;1.753,3.765,0;2.3871,-2.958,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;8.7259,-2.2587,0;7.1824,-3.5305,0;8.59,-3.6664,0;6.4453,.8839,0;8.3195,.1858,0;7.7315,1.4719,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;6.1571,-2.7548,0;5.7236,-.1908,0;8.1624,-1.0992,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.9768,.9121,0;4.6484,2.7032,0;3.7107,3.0505,0;4.3532,3.3457,0;1.2589,5.7665,0;2.2589,5.7635,0;1.7603,6.265,0;1.5706,-3.7217,0;2.5083,-4.0694,0;1.8656,-4.3644,0;4.7904,-2.1779,0;4.6227,-1.192,0;4.301,1.7655,0;3.3633,2.1128,0;2.2559,4.7636,0;1.256,4.7665,0;
Duplicates	DB06281
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06281.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06281.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06281.sdf