CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11704 (9407)

Formula C₃₂H₃₆F₃NO₄

MW 555.64

InChIKey FASLTMSUPQDLIB-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.94

logP 8.3259

PSA 75.63

MR 151.053

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.57145

PM7_Total_Energy_ev -7183.18055

PM7_Electronic_Energy_ev -64474.11998

PM7_Dipole_Debye 5.27293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 579.63

PM7_COSMO_Volue_cubic_ang 676.33

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.789978881689465

OPENEYE_Name 3-[[4-[(1~{S})-1-[4-(4-~{tert}-butylphenyl)-3,5-dimethyl-phenoxy]-4,4,4-trifluoro-butyl]benzoyl]amino]propanoic acid

SMILES c1cc(ccc1c2c(cc(cc2C)OC(c3ccc(cc3)C(=O)NCCC(=O)O)CCC(F)(F)F)C)C(C)(C)C

Canonical_SMILES OC(=O)CCNC(=O)c1ccc(cc1)[C@@H](Oc1cc(C)c(c(c1)C)c1ccc(cc1)C(C)(C)C)CCC(F)(F)F

InChI 1/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/f/h36-37H

InChI_3D 1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,7,8,3,4,1,2,5,6,27,26,28,29,9,10,16,17,14,11,13,15,18,30,20,12,19,31,32,38,39,40,33,35,36,34,37/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(33,34,35)(37,38)/F:21,22,23,24,25,7,8,3,4,1,2,5,6,27,26,28,29,9,10,16,17,14,11,13,15,18,30,20,12,19,31,32,38,39,40,33,36,35,34,37/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(33,34,35)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s11;s3d4;s7d8;s5d6;d9s12;s10d12;s9d10;s13;;s16;s17;;;;s20;;s27;s26;s14s27;s15s23s24s25;s28;s19s29;d19;d20;s20;s18s30;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s36;/rC:-.8675,.4975,0;.8675,.4975,0;3.258,-6.8931,0;4.1255,-5.3906,0;-.8675,1.5027,0;.8675,1.5027,0;2.3875,-6.3905,0;3.255,-4.888,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;4.1226,-6.3906,0;2.3816,-5.3854,0;0,2.0104,0;.8675,-1.4975,0;-.8675,-1.4975,0;0,-3.0104,0;4.9887,-6.8906,0;8.4528,-7.8906,0;2.3818,-.6203,0;-1.7328,-.9962,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;7.5867,-7.3906,0;.366,-5.3764,0;-.134,-6.2425,0;6.7207,-6.8906,0;.866,-4.5104,0;0,3.0104,0;-.634,-7.1085,0;5.8547,-6.3906,0;4.9887,-7.8906,0;8.4528,-8.8906,0;9.3188,-7.3906,0;0,-4.0104,0;.2321,-7.6085,0;-1.5,-6.6085,0;-1.134,-7.9745,0;-1.3001,.2469,0;1.3001,.2469,0;3.2588,-7.3931,0;4.5589,-5.1412,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9552,-6.6418,0;3.2565,-4.388,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;2.6324,-1.053,0;2.8144,-.3697,0;2.1311,-.1877,0;-1.9834,-1.4289,0;-1.4822,-.5636,0;-2.1654,-.7456,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;7.3367,-7.8236,0;7.8367,-6.9576,0;.799,-5.6264,0;-.067,-5.1264,0;.299,-6.4925,0;-.567,-5.9925,0;6.4707,-7.3236,0;6.9707,-6.4576,0;1.116,-4.0774,0;5.8547,-5.8906,0;9.7518,-7.6406,0;

Duplicates DB11704

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11704.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11704.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11704.sdf

Formula	C₃₂H₃₆F₃NO₄
MW	555.64
InChIKey	FASLTMSUPQDLIB-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.94
logP	8.3259
PSA	75.63
MR	151.053
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.57145
PM7_Total_Energy_ev	-7183.18055
PM7_Electronic_Energy_ev	-64474.11998
PM7_Dipole_Debye	5.27293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	579.63
PM7_COSMO_Volue_cubic_ang	676.33
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.789978881689465
OPENEYE_Name	3-[[4-[(1~{S})-1-[4-(4-~{tert}-butylphenyl)-3,5-dimethyl-phenoxy]-4,4,4-trifluoro-butyl]benzoyl]amino]propanoic acid
SMILES	c1cc(ccc1c2c(cc(cc2C)OC(c3ccc(cc3)C(=O)NCCC(=O)O)CCC(F)(F)F)C)C(C)(C)C
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)[C@@H](Oc1cc(C)c(c(c1)C)c1ccc(cc1)C(C)(C)C)CCC(F)(F)F
InChI	1/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/f/h36-37H
InChI_3D	1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,7,8,3,4,1,2,5,6,27,26,28,29,9,10,16,17,14,11,13,15,18,30,20,12,19,31,32,38,39,40,33,35,36,34,37/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(33,34,35)(37,38)/F:21,22,23,24,25,7,8,3,4,1,2,5,6,27,26,28,29,9,10,16,17,14,11,13,15,18,30,20,12,19,31,32,38,39,40,33,36,35,34,37/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(33,34,35)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s11;s3d4;s7d8;s5d6;d9s12;s10d12;s9d10;s13;;s16;s17;;;;s20;;s27;s26;s14s27;s15s23s24s25;s28;s19s29;d19;d20;s20;s18s30;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s36;/rC:-.8675,.4975,0;.8675,.4975,0;3.258,-6.8931,0;4.1255,-5.3906,0;-.8675,1.5027,0;.8675,1.5027,0;2.3875,-6.3905,0;3.255,-4.888,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;4.1226,-6.3906,0;2.3816,-5.3854,0;0,2.0104,0;.8675,-1.4975,0;-.8675,-1.4975,0;0,-3.0104,0;4.9887,-6.8906,0;8.4528,-7.8906,0;2.3818,-.6203,0;-1.7328,-.9962,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;7.5867,-7.3906,0;.366,-5.3764,0;-.134,-6.2425,0;6.7207,-6.8906,0;.866,-4.5104,0;0,3.0104,0;-.634,-7.1085,0;5.8547,-6.3906,0;4.9887,-7.8906,0;8.4528,-8.8906,0;9.3188,-7.3906,0;0,-4.0104,0;.2321,-7.6085,0;-1.5,-6.6085,0;-1.134,-7.9745,0;-1.3001,.2469,0;1.3001,.2469,0;3.2588,-7.3931,0;4.5589,-5.1412,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9552,-6.6418,0;3.2565,-4.388,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;2.6324,-1.053,0;2.8144,-.3697,0;2.1311,-.1877,0;-1.9834,-1.4289,0;-1.4822,-.5636,0;-2.1654,-.7456,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;7.3367,-7.8236,0;7.8367,-6.9576,0;.799,-5.6264,0;-.067,-5.1264,0;.299,-6.4925,0;-.567,-5.9925,0;6.4707,-7.3236,0;6.9707,-6.4576,0;1.116,-4.0774,0;5.8547,-5.8906,0;9.7518,-7.6406,0;
Duplicates	DB11704
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11704.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11704.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11704.sdf