CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03702 (3987)

Formula C₂₆H₃₃F₃N₄O₇

MW 570.57

InChIKey MRTSIBBMOWLRPY-UNVYPFEBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.58

logP 2.6292

PSA 161.98

MR 139.408

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.49811

PM7_Total_Energy_ev -7850.22635

PM7_Electronic_Energy_ev -71214.79874

PM7_Dipole_Debye 1.31535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 532.07

PM7_COSMO_Volue_cubic_ang 661.97

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -5.5025

PM7_Electronigativity_ev 5.5025

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 3.4465004268639725

OPENEYE_Name 2-[[4-[[(1~{S})-2-methyl-1-[(2~{S})-2-[[(1~{S})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]benzoyl]amino]acetic acid

SMILES c1cc(ccc1C(=O)NCC(=O)O)C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C

Canonical_SMILES OC(=O)CNC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C

InChI 1/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/f/h30-32,34H

InChI_3D 1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1

AuxInfo 1/1/N:17,18,19,20,13,14,1,2,3,4,15,21,24,25,5,6,16,12,22,23,10,7,8,9,11,26,38,39,40,28,30,29,27,36,37,34,31,32,33,35/E:(1,2)(3,4)(7,8)(9,10)(27,28,29)(34,35)/F:17,18,19,20,13,14,1,2,3,4,15,21,24,25,5,6,16,12,22,23,10,7,8,9,11,26,38,39,40,28,30,29,27,37,36,34,31,32,33,35/E:(1,2)(3,4)(7,8)(9,10)(27,28,29)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;;s13;s13;s9s14;;;;;s12;s10;s11;s17s18s22;s19s20s23;s10;s11s15s16;s7s21;s8s23;s9s22;d7;d8;d9;d10;d11;d12;s12;s26;s26;s26;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;s30;s37;/rC:-.6485,6.5154,0;.8527,7.3852,0;-.1446,5.6456,0;1.3567,6.5154,0;-.1473,7.3808,0;.8606,5.6412,0;-.6486,8.246,0;1.3619,4.776,0;2.2261,.5435,0;2.8334,-1.7724,0;.4993,2.5426,0;-1.1526,10.8433,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.5629,-.355,0;5.0674,-1.6762,0;2.7311,2.68,0;3.0951,4.0466,0;-.6513,9.9781,0;3.2418,-.8596,0;1.3645,3.0439,0;4.1546,-1.2679,0;2.2298,3.5452,0;1.8387,-1.8752,0;.5008,1.5426,0;-.1499,9.1128,0;.8632,3.9092,0;2.3289,-.4512,0;-1.6486,8.2445,0;2.3619,4.7775,0;3.0362,1.1299,0;3.4198,-2.5824,0;-.3675,3.0413,0;-2.1526,10.8418,0;-.6539,11.7101,0;1.7359,-.8805,0;1.9415,-2.8699,0;.844,-1.978,0;-1.1485,6.5153,0;1.1014,7.8189,0;-.3952,5.213,0;1.8566,6.5177,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;4.1065,-.1509,0;5.0194,-.5592,0;4.7671,.1014,0;4.8633,-2.1326,0;5.2716,-1.2198,0;5.5239,-1.8804,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;-1.0839,9.7274,0;-.2186,10.2287,0;3.4459,-.4031,0;1.6152,2.6113,0;3.9504,-1.7243,0;1.9791,3.9779,0;.3501,9.1136,0;.3632,3.9084,0;1.9239,-.7444,0;-.9046,12.1427,0;

Duplicates DB03702

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03702.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03702.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03702.sdf

Formula	C₂₆H₃₃F₃N₄O₇
MW	570.57
InChIKey	MRTSIBBMOWLRPY-UNVYPFEBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.58
logP	2.6292
PSA	161.98
MR	139.408
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.49811
PM7_Total_Energy_ev	-7850.22635
PM7_Electronic_Energy_ev	-71214.79874
PM7_Dipole_Debye	1.31535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	532.07
PM7_COSMO_Volue_cubic_ang	661.97
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-5.5025
PM7_Electronigativity_ev	5.5025
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	3.4465004268639725
OPENEYE_Name	2-[[4-[[(1~{S})-2-methyl-1-[(2~{S})-2-[[(1~{S})-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]benzoyl]amino]acetic acid
SMILES	c1cc(ccc1C(=O)NCC(=O)O)C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C
Canonical_SMILES	OC(=O)CNC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChI	1/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/f/h30-32,34H
InChI_3D	1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1
AuxInfo	1/1/N:17,18,19,20,13,14,1,2,3,4,15,21,24,25,5,6,16,12,22,23,10,7,8,9,11,26,38,39,40,28,30,29,27,36,37,34,31,32,33,35/E:(1,2)(3,4)(7,8)(9,10)(27,28,29)(34,35)/F:17,18,19,20,13,14,1,2,3,4,15,21,24,25,5,6,16,12,22,23,10,7,8,9,11,26,38,39,40,28,30,29,27,37,36,34,31,32,33,35/E:(1,2)(3,4)(7,8)(9,10)(27,28,29)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;;s13;s13;s9s14;;;;;s12;s10;s11;s17s18s22;s19s20s23;s10;s11s15s16;s7s21;s8s23;s9s22;d7;d8;d9;d10;d11;d12;s12;s26;s26;s26;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;s30;s37;/rC:-.6485,6.5154,0;.8527,7.3852,0;-.1446,5.6456,0;1.3567,6.5154,0;-.1473,7.3808,0;.8606,5.6412,0;-.6486,8.246,0;1.3619,4.776,0;2.2261,.5435,0;2.8334,-1.7724,0;.4993,2.5426,0;-1.1526,10.8433,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.5629,-.355,0;5.0674,-1.6762,0;2.7311,2.68,0;3.0951,4.0466,0;-.6513,9.9781,0;3.2418,-.8596,0;1.3645,3.0439,0;4.1546,-1.2679,0;2.2298,3.5452,0;1.8387,-1.8752,0;.5008,1.5426,0;-.1499,9.1128,0;.8632,3.9092,0;2.3289,-.4512,0;-1.6486,8.2445,0;2.3619,4.7775,0;3.0362,1.1299,0;3.4198,-2.5824,0;-.3675,3.0413,0;-2.1526,10.8418,0;-.6539,11.7101,0;1.7359,-.8805,0;1.9415,-2.8699,0;.844,-1.978,0;-1.1485,6.5153,0;1.1014,7.8189,0;-.3952,5.213,0;1.8566,6.5177,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;4.1065,-.1509,0;5.0194,-.5592,0;4.7671,.1014,0;4.8633,-2.1326,0;5.2716,-1.2198,0;5.5239,-1.8804,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;-1.0839,9.7274,0;-.2186,10.2287,0;3.4459,-.4031,0;1.6152,2.6113,0;3.9504,-1.7243,0;1.9791,3.9779,0;.3501,9.1136,0;.3632,3.9084,0;1.9239,-.7444,0;-.9046,12.1427,0;
Duplicates	DB03702
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03702.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03702.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03702.sdf