CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196253_t0 (2539019)

Formula C₄₃H₄₇ClF₂N₈O₇S

MW 893.41

InChIKey ZOIMVMJBUNPRPE-NETKZZFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 114

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 4

XLogP3 0

XLogP 5.68

logP 7.0321

PSA 228.14

MR 234.525

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.03236

PM7_Total_Energy_ev -10847.27656

PM7_Electronic_Energy_ev -134809.24544

PM7_Dipole_Debye 9.04766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.145

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 719.99

PM7_COSMO_Volue_cubic_ang 1031.92

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 8.145

PM7_Energy_Gap_ev 7.089

PM7_Global_Hardness_ev 3.5445

PM7_Global_Softness_ev 0.2821272393849626

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -0.886125

PM7_Electrophilicity_ev 2.9855551206093947

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1~{H}-pyrazol-3-yl)anilino]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCNc4ccc(cc4c5cc[nH]n5)C(=O)Nc6ccc(cc6)OC(F)(F)Cl)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCNc1ccc(cc1c1cc[nH]n1)C(=O)Nc1ccc(cc1)OC(Cl)(F)F)C(=O)NCc1ccc(cc1)c1scnc1C

InChI 1/C43H47ClF2N8O7S/c1-25-37(62-24-49-25)27-7-5-26(6-8-27)21-48-40(58)35-20-30(55)22-54(35)41(59)38(42(2,3)4)52-36(56)23-60-18-17-47-33-14-9-28(19-32(33)34-15-16-50-53-34)39(57)51-29-10-12-31(13-11-29)61-43(44,45)46/h5-16,19,24,30,35,38,47,55H,17-18,20-23H2,1-4H3,(H,48,58)(H,50,53)(H,51,57)(H,52,56)/f/h48,50-52H

InChI_3D 1S/C43H47ClF2N8O7S/c1-25-37(62-24-49-25)27-7-5-26(6-8-27)21-48-40(58)35-20-30(55)22-54(35)41(59)38(42(2,3)4)52-36(56)23-60-18-17-47-33-14-9-28(19-32(33)34-15-16-50-53-34)39(57)51-29-10-12-31(13-11-29)61-43(44,45)46/h5-16,19,24,30,35,38,47,55H,17-18,20-23H2,1-4H3,(H,48,58)(H,50,53)(H,51,57)(H,52,56)/t30-,35+,38-/m1/s1

AuxInfo 1/1/N:33,34,35,36,4,5,1,2,3,7,8,9,10,6,11,13,39,40,12,29,37,30,38,14,24,18,15,17,19,32,21,16,20,22,31,28,23,41,25,26,27,42,43,62,59,60,49,50,44,46,48,51,45,47,56,55,52,53,54,58,57,61/E:(2,3,4)(5,6)(7,8)(10,11)(12,13)(45,46)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s8;;;d11;;s1d2;s12;s3d12;s4d5;s7d8;s6d16;s9d10;s11s16;s15;d23;s17;;;;;;s26s29;s29s30;s24;;;;s18;s28;;s39;s27;s34s35s36s41;;d14s24;d22;s13s45;s27s30s31;s19s25;s20s39;s26s37;s28s41;d25;d26;d27;d28;s32;s21s43;s38s40;s43;s43;s14s23;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s46;s48;s49;s50;s51;s56;/rC:10.212,4.082,0;10.9157,5.6678,0;-3.1677,1.8708,0;9.2932,4.4897,0;9.9969,6.0756,0;-2.423,2.5459,0;-4.0102,-2.4037,0;-5.1755,-1.1182,0;-4.7549,-3.0788,0;-5.9202,-1.7933,0;;-2.0024,.5853,0;1.0015,0,0;13.138,3.1857,0;11.0186,4.6731,0;-1.2577,1.2604,0;-2.9537,.8939,0;9.181,5.4886,0;-4.2242,-1.4268,0;-1.4642,2.2441,0;-5.7137,-2.777,0;-.3065,.9518,0;11.9326,4.2675,0;12.7965,4.7712,0;-3.6945,.2223,0;6.5446,5.711,0;3.2245,5.952,0;1.7867,5.5042,0;5.4457,7.2864,0;3.859,7.6226,0;4.945,6.4208,0;4.7742,8.0294,0;12.8981,5.766,0;3.8581,3.0197,0;4.6244,4.2083,0;2.6695,3.7859,0;8.2669,5.8942,0;.8092,5.293,0;-.9345,3.8932,0;-1.1457,4.8706,0;3.4357,4.9746,0;3.6469,3.9971,0;-6.7991,-4.9298,0;13.5418,4.1024,0;.5008,1.5426,0;1.3133,.9518,0;3.9654,6.6236,0;-3.4833,-.7552,0;-.7233,2.9158,0;7.3529,6.2998,0;2.4583,4.7634,0;-4.6466,.5281,0;6.6504,4.7166,0;2.2724,6.2578,0;2.0925,6.4563,0;3.8988,9.5448,0;-7.0103,-3.9524,0;-.1682,5.0818,0;-5.8216,-4.7186,0;-7.7765,-5.141,0;12.1388,3.2887,0;-6.5879,-5.9073,0;10.2656,3.5849,0;11.3203,5.9617,0;-3.644,2.023,0;8.8899,4.1941,0;9.9455,6.5729,0;-2.53,3.0343,0;-3.5339,-2.5559,0;-5.2804,-.6293,0;-4.6479,-3.5672,0;-6.3958,-1.639,0;-.2944,-.4041,0;-1.8975,.0964,0;1.2949,-.4049,0;13.3893,2.7535,0;5.7799,7.6583,0;5.8502,6.9925,0;3.37,7.5182,0;3.7044,8.0981,0;4.7921,5.9448,0;5.1784,8.3237,0;13.3956,5.7153,0;12.4007,5.8168,0;12.9489,6.2635,0;3.3694,2.9141,0;4.3468,3.1253,0;3.9637,2.5309,0;4.73,3.7196,0;4.5188,4.697,0;5.1131,4.3139,0;2.5639,4.2746,0;2.7751,3.2972,0;2.1808,3.6803,0;8.0641,5.4371,0;8.4697,6.3512,0;.9148,4.8043,0;.7036,5.7818,0;-.4458,3.9988,0;-1.4232,3.7876,0;-1.6344,4.765,0;-1.2513,5.3594,0;3.9244,5.0802,0;1.789,1.1056,0;-3.0073,-.9081,0;-.2472,2.7628,0;7.3,6.797,0;2.3054,4.2873,0;4.1487,9.9778,0;

Duplicates CHEMBL5196253_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t0.sdf

Formula	C₄₃H₄₇ClF₂N₈O₇S
MW	893.41
InChIKey	ZOIMVMJBUNPRPE-NETKZZFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	114
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	4
XLogP3	0
XLogP	5.68
logP	7.0321
PSA	228.14
MR	234.525
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.03236
PM7_Total_Energy_ev	-10847.27656
PM7_Electronic_Energy_ev	-134809.24544
PM7_Dipole_Debye	9.04766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.145
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	719.99
PM7_COSMO_Volue_cubic_ang	1031.92
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	8.145
PM7_Energy_Gap_ev	7.089
PM7_Global_Hardness_ev	3.5445
PM7_Global_Softness_ev	0.2821272393849626
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-0.886125
PM7_Electrophilicity_ev	2.9855551206093947
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1~{H}-pyrazol-3-yl)anilino]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCNc4ccc(cc4c5cc[nH]n5)C(=O)Nc6ccc(cc6)OC(F)(F)Cl)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCNc1ccc(cc1c1cc[nH]n1)C(=O)Nc1ccc(cc1)OC(Cl)(F)F)C(=O)NCc1ccc(cc1)c1scnc1C
InChI	1/C43H47ClF2N8O7S/c1-25-37(62-24-49-25)27-7-5-26(6-8-27)21-48-40(58)35-20-30(55)22-54(35)41(59)38(42(2,3)4)52-36(56)23-60-18-17-47-33-14-9-28(19-32(33)34-15-16-50-53-34)39(57)51-29-10-12-31(13-11-29)61-43(44,45)46/h5-16,19,24,30,35,38,47,55H,17-18,20-23H2,1-4H3,(H,48,58)(H,50,53)(H,51,57)(H,52,56)/f/h48,50-52H
InChI_3D	1S/C43H47ClF2N8O7S/c1-25-37(62-24-49-25)27-7-5-26(6-8-27)21-48-40(58)35-20-30(55)22-54(35)41(59)38(42(2,3)4)52-36(56)23-60-18-17-47-33-14-9-28(19-32(33)34-15-16-50-53-34)39(57)51-29-10-12-31(13-11-29)61-43(44,45)46/h5-16,19,24,30,35,38,47,55H,17-18,20-23H2,1-4H3,(H,48,58)(H,50,53)(H,51,57)(H,52,56)/t30-,35+,38-/m1/s1
AuxInfo	1/1/N:33,34,35,36,4,5,1,2,3,7,8,9,10,6,11,13,39,40,12,29,37,30,38,14,24,18,15,17,19,32,21,16,20,22,31,28,23,41,25,26,27,42,43,62,59,60,49,50,44,46,48,51,45,47,56,55,52,53,54,58,57,61/E:(2,3,4)(5,6)(7,8)(10,11)(12,13)(45,46)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s8;;;d11;;s1d2;s12;s3d12;s4d5;s7d8;s6d16;s9d10;s11s16;s15;d23;s17;;;;;;s26s29;s29s30;s24;;;;s18;s28;;s39;s27;s34s35s36s41;;d14s24;d22;s13s45;s27s30s31;s19s25;s20s39;s26s37;s28s41;d25;d26;d27;d28;s32;s21s43;s38s40;s43;s43;s14s23;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s46;s48;s49;s50;s51;s56;/rC:10.212,4.082,0;10.9157,5.6678,0;-3.1677,1.8708,0;9.2932,4.4897,0;9.9969,6.0756,0;-2.423,2.5459,0;-4.0102,-2.4037,0;-5.1755,-1.1182,0;-4.7549,-3.0788,0;-5.9202,-1.7933,0;;-2.0024,.5853,0;1.0015,0,0;13.138,3.1857,0;11.0186,4.6731,0;-1.2577,1.2604,0;-2.9537,.8939,0;9.181,5.4886,0;-4.2242,-1.4268,0;-1.4642,2.2441,0;-5.7137,-2.777,0;-.3065,.9518,0;11.9326,4.2675,0;12.7965,4.7712,0;-3.6945,.2223,0;6.5446,5.711,0;3.2245,5.952,0;1.7867,5.5042,0;5.4457,7.2864,0;3.859,7.6226,0;4.945,6.4208,0;4.7742,8.0294,0;12.8981,5.766,0;3.8581,3.0197,0;4.6244,4.2083,0;2.6695,3.7859,0;8.2669,5.8942,0;.8092,5.293,0;-.9345,3.8932,0;-1.1457,4.8706,0;3.4357,4.9746,0;3.6469,3.9971,0;-6.7991,-4.9298,0;13.5418,4.1024,0;.5008,1.5426,0;1.3133,.9518,0;3.9654,6.6236,0;-3.4833,-.7552,0;-.7233,2.9158,0;7.3529,6.2998,0;2.4583,4.7634,0;-4.6466,.5281,0;6.6504,4.7166,0;2.2724,6.2578,0;2.0925,6.4563,0;3.8988,9.5448,0;-7.0103,-3.9524,0;-.1682,5.0818,0;-5.8216,-4.7186,0;-7.7765,-5.141,0;12.1388,3.2887,0;-6.5879,-5.9073,0;10.2656,3.5849,0;11.3203,5.9617,0;-3.644,2.023,0;8.8899,4.1941,0;9.9455,6.5729,0;-2.53,3.0343,0;-3.5339,-2.5559,0;-5.2804,-.6293,0;-4.6479,-3.5672,0;-6.3958,-1.639,0;-.2944,-.4041,0;-1.8975,.0964,0;1.2949,-.4049,0;13.3893,2.7535,0;5.7799,7.6583,0;5.8502,6.9925,0;3.37,7.5182,0;3.7044,8.0981,0;4.7921,5.9448,0;5.1784,8.3237,0;13.3956,5.7153,0;12.4007,5.8168,0;12.9489,6.2635,0;3.3694,2.9141,0;4.3468,3.1253,0;3.9637,2.5309,0;4.73,3.7196,0;4.5188,4.697,0;5.1131,4.3139,0;2.5639,4.2746,0;2.7751,3.2972,0;2.1808,3.6803,0;8.0641,5.4371,0;8.4697,6.3512,0;.9148,4.8043,0;.7036,5.7818,0;-.4458,3.9988,0;-1.4232,3.7876,0;-1.6344,4.765,0;-1.2513,5.3594,0;3.9244,5.0802,0;1.789,1.1056,0;-3.0073,-.9081,0;-.2472,2.7628,0;7.3,6.797,0;2.3054,4.2873,0;4.1487,9.9778,0;
Duplicates	CHEMBL5196253_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196253_t0.sdf