CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186741_p0 (2528614)

Formula C₃₈H₃₇Cl₂F₂N₃O₈S

MW 804.69

InChIKey YVJRINPRHWGEEN-NRPPHUDUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.25

logP 8.9655

PSA 179.51

MR 202.981

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.16566

PM7_Total_Energy_ev -9729.41177

PM7_Electronic_Energy_ev -114968.03968

PM7_Dipole_Debye 5.19987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 633.85

PM7_COSMO_Volue_cubic_ang 892.65

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 3.4595944128297984

OPENEYE_Name 4-[[(2~{R},3~{S},4~{S},5~{S})-4-[[(3-carboxyphenyl)sulfonylamino]methyl]-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES c1cc(cc(c1)S(=O)(=O)NCC2(C(C(NC2CC(C)(C)C)C(=O)Nc3ccc(cc3OC)C(=O)O)c4cccc(c4F)Cl)c5ccc(cc5F)Cl)C(=O)O

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNS(=O)(=O)c1cccc(c1)C(=O)O)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C38H37Cl2F2N3O8S/c1-37(2,3)18-30-38(25-13-12-22(39)17-27(25)41,19-43-54(51,52)23-8-5-7-20(15-23)35(47)48)31(24-9-6-10-26(40)32(24)42)33(45-30)34(46)44-28-14-11-21(36(49)50)16-29(28)53-4/h5-17,30-31,33,43,45H,18-19H2,1-4H3,(H,44,46)(H,47,48)(H,49,50)/f/h44,47,49H

InChI_3D 1S/C38H37Cl2F2N3O8S/c1-37(2,3)18-30-38(25-13-12-22(39)17-27(25)41,19-43-54(51,52)23-8-5-7-20(15-23)35(47)48)31(24-9-6-10-26(40)32(24)42)33(45-30)34(46)44-28-14-11-21(36(49)50)16-29(28)53-4/h5-17,30-31,33,43,45H,18-19H2,1-4H3,(H,44,46)(H,47,48)(H,49,50)/t30-,31-,33+,38-/m0/s1

AuxInfo 1/1/N:32,33,34,35,1,2,3,8,5,9,4,10,6,7,12,11,13,36,37,15,14,23,22,16,17,24,20,18,19,30,28,21,29,27,26,25,38,31,53,54,50,51,41,40,39,44,43,48,42,47,45,46,49,52/E:(1,2,3)(47,48)(49,50)(51,52)/F:32,33,34,35,1,2,3,8,5,9,4,10,6,7,12,11,13,36,37,15,14,23,22,16,17,24,20,18,19,30,28,21,29,27,26,25,38,31,53,54,50,51,41,40,39,44,48,43,47,42,45,46,49,52/E:(1,2,3)(51,52)/CRV:54.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOFFSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;;d4;s1;s2;d6;;;;s4d11;s3d12;s5;s6;s7;s11d18;s13d17;d16;d8s12;s10d13;d9s21;s14;s15;;s16;s27s28;;s17s28s30;;;;;s30;s31;s32s33s34s36;s29s30;s18s27;s37;d25;d26;d27;;;s25;s26;s19s35;s20;s21;s22s41d45d46;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s40;s41;s47;s48;/rC:3.0417,-5.5032,0;1.1243,-2.3977,0;3.9544,-5.0946,0;-3.9593,-.6785,0;1.0163,-1.4035,0;3.0174,-1.3191,0;-3.0455,-.2722,0;2.229,-4.9117,0;.3114,-2.989,0;4.0003,-1.5296,0;-4.6687,.905,0;3.2499,-3.5089,0;4.3638,.1669,0;-4.7714,-.0949,0;4.0626,-4.1004,0;.1037,-.9946,0;2.7127,-.3666,0;-2.9427,.7277,0;-3.7538,1.3214,0;3.3809,.3774,0;-.7092,-1.5859,0;2.3289,-3.9116,0;4.6785,-.7877,0;-.6095,-2.5861,0;-5.6834,-.5051,0;4.9771,-3.6957,0;-1.2203,.5456,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;-4.462,2.902,0;1.8142,1.8173,0;.8172,-1.7403,0;2.3151,2.6828,0;.5008,1.5426,0;-2.029,1.1339,0;.7118,-2.7347,0;-5.7841,-1.5001,0;5.7848,-4.2853,0;-1.3254,-.4488,0;.932,-4.1317,0;2.1088,-2.5146,0;-6.4946,.0796,0;5.0839,-2.7015,0;-3.6516,2.3162,0;3.072,1.3285,0;-1.6218,-1.177,0;1.5204,-3.3231,0;5.6563,-.9972,0;-1.4182,-3.1744,0;2.9898,-6.0005,0;1.5815,-2.6001,0;4.3587,-5.3888,0;-4.0104,-1.1759,0;1.4206,-1.1094,0;2.6817,-1.6896,0;-2.6407,-.5658,0;1.7726,-5.1161,0;.3654,-3.4861,0;4.1526,-2.0059,0;-5.0747,1.1967,0;3.304,-3.0119,0;4.6978,.5389,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;-4.755,2.4968,0;-4.1691,3.3072,0;-4.8672,3.195,0;1.3815,2.0678,0;2.247,1.5668,0;1.3144,-1.7929,0;.32,-1.6876,0;.5,2.0426,0;-1.9764,1.6311,0;.2549,-2.9377,0;-6.9506,-.1255,0;5.5411,-2.4991,0;

Duplicates CHEMBL5186741_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p0.sdf

Formula	C₃₈H₃₇Cl₂F₂N₃O₈S
MW	804.69
InChIKey	YVJRINPRHWGEEN-NRPPHUDUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.25
logP	8.9655
PSA	179.51
MR	202.981
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.16566
PM7_Total_Energy_ev	-9729.41177
PM7_Electronic_Energy_ev	-114968.03968
PM7_Dipole_Debye	5.19987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	633.85
PM7_COSMO_Volue_cubic_ang	892.65
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	3.4595944128297984
OPENEYE_Name	4-[[(2~{R},3~{S},4~{S},5~{S})-4-[[(3-carboxyphenyl)sulfonylamino]methyl]-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	c1cc(cc(c1)S(=O)(=O)NCC2(C(C(NC2CC(C)(C)C)C(=O)Nc3ccc(cc3OC)C(=O)O)c4cccc(c4F)Cl)c5ccc(cc5F)Cl)C(=O)O
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(CNS(=O)(=O)c1cccc(c1)C(=O)O)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C38H37Cl2F2N3O8S/c1-37(2,3)18-30-38(25-13-12-22(39)17-27(25)41,19-43-54(51,52)23-8-5-7-20(15-23)35(47)48)31(24-9-6-10-26(40)32(24)42)33(45-30)34(46)44-28-14-11-21(36(49)50)16-29(28)53-4/h5-17,30-31,33,43,45H,18-19H2,1-4H3,(H,44,46)(H,47,48)(H,49,50)/f/h44,47,49H
InChI_3D	1S/C38H37Cl2F2N3O8S/c1-37(2,3)18-30-38(25-13-12-22(39)17-27(25)41,19-43-54(51,52)23-8-5-7-20(15-23)35(47)48)31(24-9-6-10-26(40)32(24)42)33(45-30)34(46)44-28-14-11-21(36(49)50)16-29(28)53-4/h5-17,30-31,33,43,45H,18-19H2,1-4H3,(H,44,46)(H,47,48)(H,49,50)/t30-,31-,33+,38-/m0/s1
AuxInfo	1/1/N:32,33,34,35,1,2,3,8,5,9,4,10,6,7,12,11,13,36,37,15,14,23,22,16,17,24,20,18,19,30,28,21,29,27,26,25,38,31,53,54,50,51,41,40,39,44,43,48,42,47,45,46,49,52/E:(1,2,3)(47,48)(49,50)(51,52)/F:32,33,34,35,1,2,3,8,5,9,4,10,6,7,12,11,13,36,37,15,14,23,22,16,17,24,20,18,19,30,28,21,29,27,26,25,38,31,53,54,50,51,41,40,39,44,48,43,47,42,45,46,49,52/E:(1,2,3)(51,52)/CRV:54.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOFFSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;;d4;s1;s2;d6;;;;s4d11;s3d12;s5;s6;s7;s11d18;s13d17;d16;d8s12;s10d13;d9s21;s14;s15;;s16;s27s28;;s17s28s30;;;;;s30;s31;s32s33s34s36;s29s30;s18s27;s37;d25;d26;d27;;;s25;s26;s19s35;s20;s21;s22s41d45d46;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s40;s41;s47;s48;/rC:3.0417,-5.5032,0;1.1243,-2.3977,0;3.9544,-5.0946,0;-3.9593,-.6785,0;1.0163,-1.4035,0;3.0174,-1.3191,0;-3.0455,-.2722,0;2.229,-4.9117,0;.3114,-2.989,0;4.0003,-1.5296,0;-4.6687,.905,0;3.2499,-3.5089,0;4.3638,.1669,0;-4.7714,-.0949,0;4.0626,-4.1004,0;.1037,-.9946,0;2.7127,-.3666,0;-2.9427,.7277,0;-3.7538,1.3214,0;3.3809,.3774,0;-.7092,-1.5859,0;2.3289,-3.9116,0;4.6785,-.7877,0;-.6095,-2.5861,0;-5.6834,-.5051,0;4.9771,-3.6957,0;-1.2203,.5456,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;-4.462,2.902,0;1.8142,1.8173,0;.8172,-1.7403,0;2.3151,2.6828,0;.5008,1.5426,0;-2.029,1.1339,0;.7118,-2.7347,0;-5.7841,-1.5001,0;5.7848,-4.2853,0;-1.3254,-.4488,0;.932,-4.1317,0;2.1088,-2.5146,0;-6.4946,.0796,0;5.0839,-2.7015,0;-3.6516,2.3162,0;3.072,1.3285,0;-1.6218,-1.177,0;1.5204,-3.3231,0;5.6563,-.9972,0;-1.4182,-3.1744,0;2.9898,-6.0005,0;1.5815,-2.6001,0;4.3587,-5.3888,0;-4.0104,-1.1759,0;1.4206,-1.1094,0;2.6817,-1.6896,0;-2.6407,-.5658,0;1.7726,-5.1161,0;.3654,-3.4861,0;4.1526,-2.0059,0;-5.0747,1.1967,0;3.304,-3.0119,0;4.6978,.5389,0;-.4893,-.1031,0;-.5571,1.3845,0;1.7697,.7476,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;-4.755,2.4968,0;-4.1691,3.3072,0;-4.8672,3.195,0;1.3815,2.0678,0;2.247,1.5668,0;1.3144,-1.7929,0;.32,-1.6876,0;.5,2.0426,0;-1.9764,1.6311,0;.2549,-2.9377,0;-6.9506,-.1255,0;5.5411,-2.4991,0;
Duplicates	CHEMBL5186741_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p0.sdf