CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108577 (9193)

Formula C₃₀H₃₂F₃N₅O₈

MW 647.61

InChIKey RZVVYCITYKTUOC-SPURDULMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.44

logP 4.3844

PSA 177.95

MR 154.487

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.6328

PM7_Total_Energy_ev -8807.54919

PM7_Electronic_Energy_ev -82079.54833

PM7_Dipole_Debye 6.15805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.408

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 628.32

PM7_COSMO_Volue_cubic_ang 735.21

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 9.408

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 3.034861292010699

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]propanoyl]amino]-4-oxo-4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-butanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)Oc2cc(nn2c3ccccc3)C(F)(F)F)CC(=O)O)C)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Oc1cc(nn1c1ccccc1)C(F)(F)F)CC(=O)O)C)C(C)C)OCc1ccccc1

InChI 1/C30H32F3N5O8/c1-17(2)25(36-29(44)45-16-19-10-6-4-7-11-19)27(42)34-18(3)26(41)35-21(14-24(39)40)28(43)46-23-15-22(30(31,32)33)37-38(23)20-12-8-5-9-13-20/h4-13,15,17-18,21,25H,14,16H2,1-3H3,(H,34,42)(H,35,41)(H,36,44)(H,39,40)/f/h34-36,39H

InChI_3D 1S/C30H32F3N5O8/c1-17(2)25(36-29(44)45-16-19-10-6-4-7-11-19)27(42)34-18(3)26(41)35-21(14-24(39)40)28(43)46-23-15-22(30(31,32)33)37-38(23)20-12-8-5-9-13-20/h4-13,15,17-18,21,25H,14,16H2,1-3H3,(H,34,42)(H,35,41)(H,36,44)(H,39,40)/t18-,21-,25-/m0/s1

AuxInfo 1/1/N:22,23,21,1,2,3,4,5,6,7,8,9,10,25,11,24,29,27,12,13,28,14,15,18,26,17,16,19,20,30,44,45,46,33,34,35,31,32,38,41,37,36,39,40,43,42/E:(1,2)(6,7)(8,9)(10,11)(12,13)(31,32,33)(39,40)/F:22,23,21,1,2,3,4,5,6,7,8,9,10,25,11,24,29,27,12,13,28,14,15,18,26,17,16,19,20,30,44,45,46,33,34,35,31,32,41,38,37,36,39,40,43,42/E:(1,2)(6,7)(8,9)(10,11)(12,13)(31,32,33)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11;d11;;;;;;;;;s12;s18;s16;s17s21;s19s25;s22s23s26;s14;d14;s13s15s31;s16s27;s17s28;s20s26;d16;d17;d18;d19;d20;s18;s15s19;s20s24;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s35;s41;/rC:7.2112,-8.1031,0;4.1777,1.8781,0;6.4031,-8.6923,0;7.1107,-7.1081,0;3.9712,.8996,0;3.4374,2.5504,0;5.4853,-8.2823,0;6.1929,-6.6982,0;3.0148,.5903,0;2.4809,2.2411,0;;5.3755,-7.2832,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;.4301,-6.4236,0;1.0609,-4.114,0;2.9409,-4.152,0;1.1805,-1.7228,0;2.7397,-7.0543,0;-.3357,-3.891,0;.794,-8.6298,0;2.1905,-8.8527,0;4.4625,-6.8753,0;2.3541,-3.3422,0;1.0169,-7.2333,0;.2512,-4.7008,0;1.7673,-2.5325,0;1.6037,-8.043,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;.838,-5.5105,0;.9576,-3.1193,0;1.8267,-6.6465,0;-.5645,-6.5269,0;1.9739,-4.5218,0;2.5331,-5.065,0;.1858,-1.8261,0;2.843,-8.049,0;3.9355,-4.0486,0;1.5883,-.8097,0;3.5494,-6.4675,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;7.6677,-8.307,0;4.6534,2.0319,0;6.4555,-9.1895,0;7.516,-6.8153,0;4.3428,.565,0;3.5427,3.0392,0;5.0813,-8.5769,0;6.1427,-6.2007,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-.7405,-4.1844,0;.0692,-3.5976,0;-.6291,-3.4862,0;.5006,-8.2249,0;1.0874,-9.0347,0;.3892,-8.9232,0;1.7857,-9.1461,0;2.5954,-8.5593,0;2.484,-9.2576,0;4.2586,-7.3319,0;4.6664,-6.4188,0;2.7589,-3.0488,0;1.9492,-3.6356,0;.6121,-7.5267,0;-.1537,-4.9942,0;2.1721,-2.2391,0;2.0086,-7.7496,0;1.3353,-5.4588,0;.501,-2.9154,0;1.775,-6.1491,0;4.2289,-4.4535,0;

Duplicates CHEMBL108577;CHEMBL432965

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108577.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108577.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108577.sdf

Formula	C₃₀H₃₂F₃N₅O₈
MW	647.61
InChIKey	RZVVYCITYKTUOC-SPURDULMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.44
logP	4.3844
PSA	177.95
MR	154.487
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.6328
PM7_Total_Energy_ev	-8807.54919
PM7_Electronic_Energy_ev	-82079.54833
PM7_Dipole_Debye	6.15805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.408
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	628.32
PM7_COSMO_Volue_cubic_ang	735.21
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	9.408
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	3.034861292010699
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]propanoyl]amino]-4-oxo-4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-butanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)Oc2cc(nn2c3ccccc3)C(F)(F)F)CC(=O)O)C)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Oc1cc(nn1c1ccccc1)C(F)(F)F)CC(=O)O)C)C(C)C)OCc1ccccc1
InChI	1/C30H32F3N5O8/c1-17(2)25(36-29(44)45-16-19-10-6-4-7-11-19)27(42)34-18(3)26(41)35-21(14-24(39)40)28(43)46-23-15-22(30(31,32)33)37-38(23)20-12-8-5-9-13-20/h4-13,15,17-18,21,25H,14,16H2,1-3H3,(H,34,42)(H,35,41)(H,36,44)(H,39,40)/f/h34-36,39H
InChI_3D	1S/C30H32F3N5O8/c1-17(2)25(36-29(44)45-16-19-10-6-4-7-11-19)27(42)34-18(3)26(41)35-21(14-24(39)40)28(43)46-23-15-22(30(31,32)33)37-38(23)20-12-8-5-9-13-20/h4-13,15,17-18,21,25H,14,16H2,1-3H3,(H,34,42)(H,35,41)(H,36,44)(H,39,40)/t18-,21-,25-/m0/s1
AuxInfo	1/1/N:22,23,21,1,2,3,4,5,6,7,8,9,10,25,11,24,29,27,12,13,28,14,15,18,26,17,16,19,20,30,44,45,46,33,34,35,31,32,38,41,37,36,39,40,43,42/E:(1,2)(6,7)(8,9)(10,11)(12,13)(31,32,33)(39,40)/F:22,23,21,1,2,3,4,5,6,7,8,9,10,25,11,24,29,27,12,13,28,14,15,18,26,17,16,19,20,30,44,45,46,33,34,35,31,32,41,38,37,36,39,40,43,42/E:(1,2)(6,7)(8,9)(10,11)(12,13)(31,32,33)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11;d11;;;;;;;;;s12;s18;s16;s17s21;s19s25;s22s23s26;s14;d14;s13s15s31;s16s27;s17s28;s20s26;d16;d17;d18;d19;d20;s18;s15s19;s20s24;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s35;s41;/rC:7.2112,-8.1031,0;4.1777,1.8781,0;6.4031,-8.6923,0;7.1107,-7.1081,0;3.9712,.8996,0;3.4374,2.5504,0;5.4853,-8.2823,0;6.1929,-6.6982,0;3.0148,.5903,0;2.4809,2.2411,0;;5.3755,-7.2832,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;.4301,-6.4236,0;1.0609,-4.114,0;2.9409,-4.152,0;1.1805,-1.7228,0;2.7397,-7.0543,0;-.3357,-3.891,0;.794,-8.6298,0;2.1905,-8.8527,0;4.4625,-6.8753,0;2.3541,-3.3422,0;1.0169,-7.2333,0;.2512,-4.7008,0;1.7673,-2.5325,0;1.6037,-8.043,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;.838,-5.5105,0;.9576,-3.1193,0;1.8267,-6.6465,0;-.5645,-6.5269,0;1.9739,-4.5218,0;2.5331,-5.065,0;.1858,-1.8261,0;2.843,-8.049,0;3.9355,-4.0486,0;1.5883,-.8097,0;3.5494,-6.4675,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;7.6677,-8.307,0;4.6534,2.0319,0;6.4555,-9.1895,0;7.516,-6.8153,0;4.3428,.565,0;3.5427,3.0392,0;5.0813,-8.5769,0;6.1427,-6.2007,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-.7405,-4.1844,0;.0692,-3.5976,0;-.6291,-3.4862,0;.5006,-8.2249,0;1.0874,-9.0347,0;.3892,-8.9232,0;1.7857,-9.1461,0;2.5954,-8.5593,0;2.484,-9.2576,0;4.2586,-7.3319,0;4.6664,-6.4188,0;2.7589,-3.0488,0;1.9492,-3.6356,0;.6121,-7.5267,0;-.1537,-4.9942,0;2.1721,-2.2391,0;2.0086,-7.7496,0;1.3353,-5.4588,0;.501,-2.9154,0;1.775,-6.1491,0;4.2289,-4.4535,0;
Duplicates	CHEMBL108577;CHEMBL432965
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108577.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108577.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108577.sdf