CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110688_p0_t0 (11562)

Formula C₃₂H₃₁ClF₆N₄O₂S

MW 685.13

InChIKey GSQYJDJNLLCNNJ-WUAWEYLRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.73

logP 7.3427

PSA 103.81

MR 170.682

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.17822

PM7_Total_Energy_ev -8922.8697

PM7_Electronic_Energy_ev -91059.57777

PM7_Dipole_Debye 5.56442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 546.81

PM7_COSMO_Volue_cubic_ang 776.51

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 3.221645021645022

OPENEYE_Name (1~{Z},2~{S})-2-[[(1~{S})-1-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-amino]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid

SMILES c1ccc(cc1)CC(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC(=O)C3CCCN3C(=NCc4ccccc4Cl)S

Canonical_SMILES O=C([C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)N[C@H](C(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccccc1

InChI 1/C32H31ClF6N4O2S/c1-42(19-21-14-23(31(34,35)36)17-24(15-21)32(37,38)39)29(45)26(16-20-8-3-2-4-9-20)41-28(44)27-12-7-13-43(27)30(46)40-18-22-10-5-6-11-25(22)33/h2-6,8-11,14-15,17,26-27H,7,12-13,16,18-19H2,1H3,(H,40,46)(H,41,44)/f/h41,46H

InChI_3D 1S/C32H31ClF6N4O2S/c1-42(19-21-14-23(31(34,35)36)17-24(15-21)32(37,38)39)29(45)26(16-20-8-3-2-4-9-20)41-28(44)27-12-7-13-43(27)30(46)40-18-22-10-5-6-11-25(22)33/h2-6,8-11,14-15,17,26-27H,7,12-13,16,18-19H2,1H3,(H,40,46)(H,41,44)/t26-,27-/m0/s1

AuxInfo 1/1/N:26,1,2,3,4,5,22,6,7,8,9,23,24,10,11,27,12,28,29,13,15,14,16,17,18,30,25,19,20,21,31,32,46,39,40,41,42,43,44,33,35,36,34,37,38,45/E:(3,4)(8,9)(14,15)(23,24)(31,32)(34,35,36,37,38,39)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d6s7;d8;d10s11;s10d12;d11s12;d9s14;;;;;s22;s22;s19s23;;s13;s14;s15;s20s27;s16;s17;w21s28;s21s24s25;s19s30;s20s26s29;d19;d20;s31;s31;s31;s32;s32;s32;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s45;/rC:2.6899,-3.9302,0;2.1011,-3.1218,0;3.6849,-3.8303,0;2.2312,6.5453,0;1.3674,7.0491,0;2.5116,-2.2042,0;4.0953,-2.9127,0;2.2327,5.5453,0;.4961,6.5477,0;8.2864,-1.2179,0;8.9973,.3649,0;10.0126,-1.042,0;3.5107,-2.095,0;1.3615,5.0439,0;8.1822,-.2233,0;9.1975,-1.6302,0;9.9166,-.0414,0;.4888,5.5426,0;2.9108,.2372,0;5.5465,.007,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2537,1.588,0;4.2253,-.4976,0;1.363,4.0439,0;7.2694,.185,0;4.6336,.4153,0;9.2974,-2.6252,0;10.7275,.5438,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;6.3565,.5933,0;3.0136,-.7575,0;5.6493,-.9877,0;10.2924,-2.5253,0;8.3024,-2.7251,0;9.3973,-3.6202,0;10.1423,1.3547,0;11.3127,-.2671,0;11.5384,1.129,0;-.3675,3.0413,0;-.378,5.0438,0;2.4857,-4.3866,0;1.6038,-3.1739,0;3.9775,-4.2357,0;2.6646,6.7947,0;1.3688,7.5491,0;2.2172,-1.8001,0;4.5928,-2.8628,0;2.6657,5.2953,0;.0642,6.7996,0;7.881,-1.5105,0;8.9451,.8622,0;10.4681,-1.2481,0;.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;5.7564,1.5366,0;6.7511,1.6394,0;6.2023,2.0854,0;3.7689,-.2934,0;4.6817,-.7017,0;1.863,4.0447,0;.863,4.0432,0;7.0652,-.2714,0;7.4735,.6414,0;4.8378,.8717,0;3.6694,1.321,0;-.8001,2.7906,0;

Duplicates CHEMBL110688_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110688_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110688_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110688_p0_t0.sdf

Formula	C₃₂H₃₁ClF₆N₄O₂S
MW	685.13
InChIKey	GSQYJDJNLLCNNJ-WUAWEYLRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.73
logP	7.3427
PSA	103.81
MR	170.682
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.17822
PM7_Total_Energy_ev	-8922.8697
PM7_Electronic_Energy_ev	-91059.57777
PM7_Dipole_Debye	5.56442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	546.81
PM7_COSMO_Volue_cubic_ang	776.51
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	3.221645021645022
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-1-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-amino]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CC(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC(=O)C3CCCN3C(=NCc4ccccc4Cl)S
Canonical_SMILES	O=C([C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)N[C@H](C(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Cc1ccccc1
InChI	1/C32H31ClF6N4O2S/c1-42(19-21-14-23(31(34,35)36)17-24(15-21)32(37,38)39)29(45)26(16-20-8-3-2-4-9-20)41-28(44)27-12-7-13-43(27)30(46)40-18-22-10-5-6-11-25(22)33/h2-6,8-11,14-15,17,26-27H,7,12-13,16,18-19H2,1H3,(H,40,46)(H,41,44)/f/h41,46H
InChI_3D	1S/C32H31ClF6N4O2S/c1-42(19-21-14-23(31(34,35)36)17-24(15-21)32(37,38)39)29(45)26(16-20-8-3-2-4-9-20)41-28(44)27-12-7-13-43(27)30(46)40-18-22-10-5-6-11-25(22)33/h2-6,8-11,14-15,17,26-27H,7,12-13,16,18-19H2,1H3,(H,40,46)(H,41,44)/t26-,27-/m0/s1
AuxInfo	1/1/N:26,1,2,3,4,5,22,6,7,8,9,23,24,10,11,27,12,28,29,13,15,14,16,17,18,30,25,19,20,21,31,32,46,39,40,41,42,43,44,33,35,36,34,37,38,45/E:(3,4)(8,9)(14,15)(23,24)(31,32)(34,35,36,37,38,39)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d6s7;d8;d10s11;s10d12;d11s12;d9s14;;;;;s22;s22;s19s23;;s13;s14;s15;s20s27;s16;s17;w21s28;s21s24s25;s19s30;s20s26s29;d19;d20;s31;s31;s31;s32;s32;s32;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s45;/rC:2.6899,-3.9302,0;2.1011,-3.1218,0;3.6849,-3.8303,0;2.2312,6.5453,0;1.3674,7.0491,0;2.5116,-2.2042,0;4.0953,-2.9127,0;2.2327,5.5453,0;.4961,6.5477,0;8.2864,-1.2179,0;8.9973,.3649,0;10.0126,-1.042,0;3.5107,-2.095,0;1.3615,5.0439,0;8.1822,-.2233,0;9.1975,-1.6302,0;9.9166,-.0414,0;.4888,5.5426,0;2.9108,.2372,0;5.5465,.007,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2537,1.588,0;4.2253,-.4976,0;1.363,4.0439,0;7.2694,.185,0;4.6336,.4153,0;9.2974,-2.6252,0;10.7275,.5438,0;1.3645,3.0439,0;.5008,1.5426,0;3.7208,.8236,0;6.3565,.5933,0;3.0136,-.7575,0;5.6493,-.9877,0;10.2924,-2.5253,0;8.3024,-2.7251,0;9.3973,-3.6202,0;10.1423,1.3547,0;11.3127,-.2671,0;11.5384,1.129,0;-.3675,3.0413,0;-.378,5.0438,0;2.4857,-4.3866,0;1.6038,-3.1739,0;3.9775,-4.2357,0;2.6646,6.7947,0;1.3688,7.5491,0;2.2172,-1.8001,0;4.5928,-2.8628,0;2.6657,5.2953,0;.0642,6.7996,0;7.881,-1.5105,0;8.9451,.8622,0;10.4681,-1.2481,0;.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;5.7564,1.5366,0;6.7511,1.6394,0;6.2023,2.0854,0;3.7689,-.2934,0;4.6817,-.7017,0;1.863,4.0447,0;.863,4.0432,0;7.0652,-.2714,0;7.4735,.6414,0;4.8378,.8717,0;3.6694,1.321,0;-.8001,2.7906,0;
Duplicates	CHEMBL110688_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110688_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110688_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110688_p0_t0.sdf