CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14890 (12101)

Formula C₃₂H₃₁F₉N₄O₅

MW 722.62

InChIKey NRWORBQAOQVYBJ-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.01

logP 8.7347

PSA 105.09

MR 163.641

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -606.24999

PM7_Total_Energy_ev -10763.04104

PM7_Electronic_Energy_ev -105640.66617

PM7_Dipole_Debye 9.68988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 603.9

PM7_COSMO_Volue_cubic_ang 778.18

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 3.229714413722478

OPENEYE_Name 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2~{R},4~{S})-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2~{H}-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid

SMILES c1cc2c(cc1C(F)(F)F)C(CC(N2C(=O)OCC)CC)N(c3ncc(cn3)OCCCC(=O)O)Cc4cc(cc(c4)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(c1ncc(cn1)OCCCC(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/t22-,26+/m1/s1

AuxInfo 1/1/N:22,23,26,28,27,25,1,2,29,4,5,6,3,19,7,8,24,11,10,12,13,21,15,9,14,20,17,16,18,30,31,32,42,43,44,45,46,47,48,49,50,33,34,36,35,37,39,38,41,40/E:(10,11)(15,16)(20,21)(31,32)(33,34,35)(36,37,38,39,40,41)(42,43)(46,47)/F:22,23,26,28,27,25,1,2,29,4,5,6,3,19,7,8,24,11,10,12,13,21,15,9,14,20,17,16,18,30,31,32,42,43,44,45,46,47,48,49,50,33,34,36,35,39,37,38,41,40/E:(10,11)(15,16)(20,21)(31,32)(33,34,35)(36,37,38,39,40,41)(42,43)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s3;s1d3;d4s5;s4d6;d5s6;s2d9;d7s8;;;;;s9s19;s19;;;s11;s17;s21s22;s25;s23;s27;s10;s12;s13;s7d16;d8s16;s14s18s21;s16s20s24;d17;d18;s17;s15s29;s18s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s39;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.6623,-4.4987,0;2.0346,-3.8979,0;2.328,-5.6079,0;6.0453,-.5817,0;6.3315,-2.2931,0;1.7371,0,0;;3.0253,-3.7279,0;3.3187,-5.4379,0;1.6809,-4.8387,0;1.7414,1.0089,0;6.6845,-1.3574,0;4.7065,-1.6849,0;10.2105,-4.2845,0;2.6176,3.2625,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.1795,2.8769,0;1.7589,5.765,0;3.373,-2.7903,0;9.5756,-3.5118,0;3.8322,1.9391,0;8.9408,-2.7392,0;1.7559,4.765,0;8.3059,-1.9666,0;-.8653,-.5013,0;3.9591,-6.2059,0;.6953,-5.0079,0;5.0532,-.7417,0;5.3457,-2.4606,0;2.6125,1.5125,0;3.7207,-1.8526,0;11.197,-4.121,0;3.4851,3.76,0;9.8588,-5.2206,0;7.671,-1.194,0;1.753,3.765,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;3.1911,-6.8463,0;4.7272,-5.5655,0;4.5995,-6.974,0;.5262,-4.0223,0;.8644,-5.9935,0;-.2903,-5.177,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;4.1551,-4.4142,0;1.7161,-3.5124,0;2.1562,-6.0774,0;6.2219,-.114,0;6.6495,-2.6789,0;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;3.8418,-2.9641,0;2.9042,-2.6164,0;9.9619,-3.1944,0;9.1893,-3.8293,0;4.301,1.7655,0;3.3633,2.1128,0;9.3271,-2.4218,0;8.5544,-3.0566,0;2.2559,4.7636,0;1.256,4.7665,0;8.6922,-1.6492,0;7.9196,-2.284,0;10.1762,-5.6069,0;

Duplicates DB14890

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14890.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14890.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14890.sdf

Formula	C₃₂H₃₁F₉N₄O₅
MW	722.62
InChIKey	NRWORBQAOQVYBJ-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.01
logP	8.7347
PSA	105.09
MR	163.641
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-606.24999
PM7_Total_Energy_ev	-10763.04104
PM7_Electronic_Energy_ev	-105640.66617
PM7_Dipole_Debye	9.68988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	603.9
PM7_COSMO_Volue_cubic_ang	778.18
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	3.229714413722478
OPENEYE_Name	4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2~{R},4~{S})-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2~{H}-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
SMILES	c1cc2c(cc1C(F)(F)F)C(CC(N2C(=O)OCC)CC)N(c3ncc(cn3)OCCCC(=O)O)Cc4cc(cc(c4)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(c1ncc(cn1)OCCCC(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/t22-,26+/m1/s1
AuxInfo	1/1/N:22,23,26,28,27,25,1,2,29,4,5,6,3,19,7,8,24,11,10,12,13,21,15,9,14,20,17,16,18,30,31,32,42,43,44,45,46,47,48,49,50,33,34,36,35,37,39,38,41,40/E:(10,11)(15,16)(20,21)(31,32)(33,34,35)(36,37,38,39,40,41)(42,43)(46,47)/F:22,23,26,28,27,25,1,2,29,4,5,6,3,19,7,8,24,11,10,12,13,21,15,9,14,20,17,16,18,30,31,32,42,43,44,45,46,47,48,49,50,33,34,36,35,39,37,38,41,40/E:(10,11)(15,16)(20,21)(31,32)(33,34,35)(36,37,38,39,40,41)(42,43)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s3;s1d3;d4s5;s4d6;d5s6;s2d9;d7s8;;;;;s9s19;s19;;;s11;s17;s21s22;s25;s23;s27;s10;s12;s13;s7d16;d8s16;s14s18s21;s16s20s24;d17;d18;s17;s15s29;s18s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s39;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.6623,-4.4987,0;2.0346,-3.8979,0;2.328,-5.6079,0;6.0453,-.5817,0;6.3315,-2.2931,0;1.7371,0,0;;3.0253,-3.7279,0;3.3187,-5.4379,0;1.6809,-4.8387,0;1.7414,1.0089,0;6.6845,-1.3574,0;4.7065,-1.6849,0;10.2105,-4.2845,0;2.6176,3.2625,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.1795,2.8769,0;1.7589,5.765,0;3.373,-2.7903,0;9.5756,-3.5118,0;3.8322,1.9391,0;8.9408,-2.7392,0;1.7559,4.765,0;8.3059,-1.9666,0;-.8653,-.5013,0;3.9591,-6.2059,0;.6953,-5.0079,0;5.0532,-.7417,0;5.3457,-2.4606,0;2.6125,1.5125,0;3.7207,-1.8526,0;11.197,-4.121,0;3.4851,3.76,0;9.8588,-5.2206,0;7.671,-1.194,0;1.753,3.765,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;3.1911,-6.8463,0;4.7272,-5.5655,0;4.5995,-6.974,0;.5262,-4.0223,0;.8644,-5.9935,0;-.2903,-5.177,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;4.1551,-4.4142,0;1.7161,-3.5124,0;2.1562,-6.0774,0;6.2219,-.114,0;6.6495,-2.6789,0;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;3.8418,-2.9641,0;2.9042,-2.6164,0;9.9619,-3.1944,0;9.1893,-3.8293,0;4.301,1.7655,0;3.3633,2.1128,0;9.3271,-2.4218,0;8.5544,-3.0566,0;2.2559,4.7636,0;1.256,4.7665,0;8.6922,-1.6492,0;7.9196,-2.284,0;10.1762,-5.6069,0;
Duplicates	DB14890
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14890.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14890.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14890.sdf