CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186741_p7 (2528615)

Formula C₃₈H₃₆Cl₂F₂N₃O₈S

MW 803.68

InChIKey YVJRINPRHWGEEN-VZWSFESINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 92

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.67

logP 9.1797

PSA 184.09

MR 203.943

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.57771

PM7_Total_Energy_ev -9716.41276

PM7_Electronic_Energy_ev -116719.15319

PM7_Dipole_Debye 38.42062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.364

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 625.06

PM7_COSMO_Volue_cubic_ang 880.69

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 5.364

PM7_Energy_Gap_ev 5.534

PM7_Global_Hardness_ev 2.767

PM7_Global_Softness_ev 0.3614022406938923

PM7_Chemical_Potential_ev -2.597

PM7_Electronigativity_ev 2.597

PM7_Back_Donation_Energy_ev -0.69175

PM7_Electrophilicity_ev 1.2187222623780267

OPENEYE_Name 4-[[(2~{R},3~{S},4~{S},5~{S})-4-[[(3-carboxylatophenyl)sulfonylamino]methyl]-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate

SMILES c1cc(cc(c1)S(=O)(=O)NCC2(C(C([NH2+]C2CC(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]1[NH2+][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)/p-1/fC38H36Cl2F2N3O8S/h44-45H/q-1

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)/p+1/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:m/E:m/CRV:54.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OFFSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/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;3.1918,4.1974,0;3.5563,2.831,0;1.8253,3.8328,0;-4.462,2.902,0;2.1899,2.4664,0;.8172,-1.7403,0;2.6908,3.3319,0;.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;2.759,4.4479,0;3.6245,3.9469,0;3.4422,4.6301,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;2.0758,4.2656,0;1.5749,3.4001,0;1.3926,4.0833,0;-4.755,2.4968,0;-4.1691,3.3072,0;-4.8672,3.195,0;1.7572,2.7169,0;2.6227,2.216,0;1.3144,-1.7929,0;.32,-1.6876,0;.1654,1.9134,0;-1.9764,1.6311,0;.2549,-2.9377,0;.835,1.9145,0;

Duplicates CHEMBL5186741_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p7.sdf

Formula	C₃₈H₃₆Cl₂F₂N₃O₈S
MW	803.68
InChIKey	YVJRINPRHWGEEN-VZWSFESINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	92
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.67
logP	9.1797
PSA	184.09
MR	203.943
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.57771
PM7_Total_Energy_ev	-9716.41276
PM7_Electronic_Energy_ev	-116719.15319
PM7_Dipole_Debye	38.42062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.364
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	625.06
PM7_COSMO_Volue_cubic_ang	880.69
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	5.364
PM7_Energy_Gap_ev	5.534
PM7_Global_Hardness_ev	2.767
PM7_Global_Softness_ev	0.3614022406938923
PM7_Chemical_Potential_ev	-2.597
PM7_Electronigativity_ev	2.597
PM7_Back_Donation_Energy_ev	-0.69175
PM7_Electrophilicity_ev	1.2187222623780267
OPENEYE_Name	4-[[(2~{R},3~{S},4~{S},5~{S})-4-[[(3-carboxylatophenyl)sulfonylamino]methyl]-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate
SMILES	c1cc(cc(c1)S(=O)(=O)NCC2(C(C([NH2+]C2CC(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]1[NH2+][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)/p-1/fC38H36Cl2F2N3O8S/h44-45H/q-1
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)/p+1/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:m/E:m/CRV:54.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OFFSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;/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;3.1918,4.1974,0;3.5563,2.831,0;1.8253,3.8328,0;-4.462,2.902,0;2.1899,2.4664,0;.8172,-1.7403,0;2.6908,3.3319,0;.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;2.759,4.4479,0;3.6245,3.9469,0;3.4422,4.6301,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;2.0758,4.2656,0;1.5749,3.4001,0;1.3926,4.0833,0;-4.755,2.4968,0;-4.1691,3.3072,0;-4.8672,3.195,0;1.7572,2.7169,0;2.6227,2.216,0;1.3144,-1.7929,0;.32,-1.6876,0;.1654,1.9134,0;-1.9764,1.6311,0;.2549,-2.9377,0;.835,1.9145,0;
Duplicates	CHEMBL5186741_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186741_p7.sdf