CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186819_t0 (2528684)

Formula C₄₆H₅₆FN₇O₆S

MW 854.05

InChIKey HAJNREDRFXSMRL-SDTNOMRYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 61

Number_Rings 6

Number_Bonds 122

Rotat_Bonds 22

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 5.84

logP 7.8233

PSA 213.86

MR 243.072

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.11624

PM7_Total_Energy_ev -10125.74738

PM7_Electronic_Energy_ev -139228.45348

PM7_Dipole_Debye 5.50378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 704.25

PM7_COSMO_Volue_cubic_ang 1079.55

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.1900059665871123

OPENEYE_Name 5-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-~{N}-[8-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-8-oxo-octyl]-2,4-dimethyl-1~{H}-pyrrole-3-carboxamide

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCNC(=O)c4c(c([nH]c4C)C=C5c6cc(ccc6NC5=O)F)C)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(F)cc2)C(=O)NCc1ccc(cc1)c1scnc1C

InChI 1/C46H56FN7O6S/c1-26-36(22-34-33-20-31(47)17-18-35(33)52-42(34)57)51-27(2)39(26)44(59)48-19-11-9-7-8-10-12-38(56)53-41(46(4,5)6)45(60)54-24-32(55)21-37(54)43(58)49-23-29-13-15-30(16-14-29)40-28(3)50-25-61-40/h13-18,20,22,25,32,37,41,51,55H,7-12,19,21,23-24H2,1-6H3,(H,48,59)(H,49,58)(H,52,57)(H,53,56)/f/h48-49,52-53H

InChI_3D 1S/C46H56FN7O6S/c1-26-36(22-34-33-20-31(47)17-18-35(33)52-42(34)57)51-27(2)39(26)44(59)48-19-11-9-7-8-10-12-38(56)53-41(46(4,5)6)45(60)54-24-32(55)21-37(54)43(58)49-23-29-13-15-30(16-14-29)40-28(3)50-25-61-40/h13-18,20,22,25,32,37,41,51,55H,7-12,19,21,23-24H2,1-6H3,(H,48,59)(H,49,58)(H,52,57)(H,53,56)/b34-22-/t32-,37+,41-/m1/s1

AuxInfo 1/1/N:31,33,32,34,35,36,41,40,42,39,43,38,3,4,1,2,6,5,44,7,27,22,37,28,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,45,21,24,23,25,46,60,51,52,47,48,49,53,50,59,58,54,56,55,57,61/E:(4,5,6)(13,14)(15,16)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;;s3d4;s11;s5d10;s6d7;s9;d13;d16;d11;s10;s20;s17w20;s11;;;;;;s24s27;s27s28;s13;s18;s19;;;;s12;s26;s38;s39;s40;s41;s42;s43;s25;s34s35s36s45;d8s18;s17s19;s14s21;s25s28s29;s23s44;s24s37;s26s45;d21;d23;d24;d25;d26;s30;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;s49;s51;s52;s53;s59;/rC:-5.9694,-14.1044,0;-6.3337,-15.8007,0;-4.9866,-14.3155,0;-5.3509,-16.0118,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-9.2268,-14.8035,0;-6.638,-14.8481,0;1.736,-.0012,0;1.6742,-3.4885,0;-4.6724,-15.2702,0;2.5408,-2.9866,0;1.736,1.0058,0;;-7.6157,-14.6382,0;2.3336,-2.0067,0;-8.0178,-13.7225,0;.9319,-2.8185,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.5697,-4.483,0;-2.0463,-14.9484,0;1.2528,-14.5048,0;1.5428,-13.027,0;-.6482,-16.2655,0;.9737,-16.2698,0;-.3353,-15.3158,0;.1612,-16.8554,0;3.4544,-3.3932,0;-7.5145,-12.8584,0;-.0459,-3.0281,0;4.2364,-14.8182,0;3.1374,-15.7083,0;3.3464,-13.7192,0;-3.6947,-15.4802,0;1.6473,-12.0325,0;1.7518,-11.0379,0;1.8563,-10.0434,0;1.9608,-9.0489,0;2.0652,-8.0544,0;2.1697,-7.0598,0;2.2742,-6.0653,0;2.2474,-14.6093,0;3.2419,-14.7138,0;-9.0139,-13.8247,0;1.3344,-1.9026,0;2.6938,1.3169,0;.6651,-15.3138,0;2.3787,-5.0708,0;-2.717,-15.6901,0;2.3519,-13.6147,0;4.2858,.5024,0;.6561,-4.8898,0;-2.3533,-13.9967,0;.8461,-13.5913,0;.6293,-13.4338,0;1.3281,-18.1595,0;-.8653,-.5013,0;-8.3584,-15.3082,0;-6.1237,-13.6288,0;-6.6696,-16.1711,0;-4.6524,-13.9436,0;-5.1988,-16.4881,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-9.6844,-15.0051,0;3.4918,-1.3676,0;-.8992,-16.6979,0;-1.1043,-16.0607,0;1.431,-16.0676,0;1.2223,-16.7036,0;-.283,-14.8185,0;-.1743,-17.2262,0;3.2511,-3.85,0;3.6577,-2.9364,0;3.9112,-3.5965,0;-7.9465,-12.6068,0;-7.0824,-13.1101,0;-7.2628,-12.4263,0;.059,-3.517,0;-.1507,-2.5392,0;-.5348,-3.1329,0;4.2887,-14.321,0;4.1842,-15.3155,0;4.7337,-14.8705,0;3.6347,-15.7605,0;2.6401,-15.656,0;3.0852,-16.2056,0;2.8491,-13.667,0;3.8436,-13.7715,0;3.3986,-13.222,0;-3.5897,-14.9913,0;-3.7997,-15.969,0;1.15,-11.9802,0;2.1446,-12.0847,0;1.2545,-10.9857,0;2.249,-11.0902,0;1.359,-9.9912,0;2.3535,-10.0957,0;1.4635,-8.9966,0;2.458,-9.1011,0;1.568,-8.0021,0;2.5625,-8.1066,0;1.6725,-7.0076,0;2.667,-7.1121,0;1.777,-6.0131,0;2.7715,-6.1176,0;2.1951,-15.1065,0;1.0832,-1.4703,0;2.8483,1.7924,0;2.8355,-4.8674,0;-2.5635,-16.166,0;2.8086,-13.4114,0;1.1721,-18.6345,0;

Duplicates CHEMBL5186819_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t0.sdf

Formula	C₄₆H₅₆FN₇O₆S
MW	854.05
InChIKey	HAJNREDRFXSMRL-SDTNOMRYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	61
Number_Rings	6
Number_Bonds	122
Rotat_Bonds	22
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	5.84
logP	7.8233
PSA	213.86
MR	243.072
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.11624
PM7_Total_Energy_ev	-10125.74738
PM7_Electronic_Energy_ev	-139228.45348
PM7_Dipole_Debye	5.50378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	704.25
PM7_COSMO_Volue_cubic_ang	1079.55
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.1900059665871123
OPENEYE_Name	5-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-~{N}-[8-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-8-oxo-octyl]-2,4-dimethyl-1~{H}-pyrrole-3-carboxamide
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCNC(=O)c4c(c([nH]c4C)C=C5c6cc(ccc6NC5=O)F)C)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(F)cc2)C(=O)NCc1ccc(cc1)c1scnc1C
InChI	1/C46H56FN7O6S/c1-26-36(22-34-33-20-31(47)17-18-35(33)52-42(34)57)51-27(2)39(26)44(59)48-19-11-9-7-8-10-12-38(56)53-41(46(4,5)6)45(60)54-24-32(55)21-37(54)43(58)49-23-29-13-15-30(16-14-29)40-28(3)50-25-61-40/h13-18,20,22,25,32,37,41,51,55H,7-12,19,21,23-24H2,1-6H3,(H,48,59)(H,49,58)(H,52,57)(H,53,56)/f/h48-49,52-53H
InChI_3D	1S/C46H56FN7O6S/c1-26-36(22-34-33-20-31(47)17-18-35(33)52-42(34)57)51-27(2)39(26)44(59)48-19-11-9-7-8-10-12-38(56)53-41(46(4,5)6)45(60)54-24-32(55)21-37(54)43(58)49-23-29-13-15-30(16-14-29)40-28(3)50-25-61-40/h13-18,20,22,25,32,37,41,51,55H,7-12,19,21,23-24H2,1-6H3,(H,48,59)(H,49,58)(H,52,57)(H,53,56)/b34-22-/t32-,37+,41-/m1/s1
AuxInfo	1/1/N:31,33,32,34,35,36,41,40,42,39,43,38,3,4,1,2,6,5,44,7,27,22,37,28,8,13,19,18,12,9,15,30,10,20,14,17,29,26,11,16,45,21,24,23,25,46,60,51,52,47,48,49,53,50,59,58,54,56,55,57,61/E:(4,5,6)(13,14)(15,16)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;;s3d4;s11;s5d10;s6d7;s9;d13;d16;d11;s10;s20;s17w20;s11;;;;;;s24s27;s27s28;s13;s18;s19;;;;s12;s26;s38;s39;s40;s41;s42;s43;s25;s34s35s36s45;d8s18;s17s19;s14s21;s25s28s29;s23s44;s24s37;s26s45;d21;d23;d24;d25;d26;s30;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s22;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;s49;s51;s52;s53;s59;/rC:-5.9694,-14.1044,0;-6.3337,-15.8007,0;-4.9866,-14.3155,0;-5.3509,-16.0118,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-9.2268,-14.8035,0;-6.638,-14.8481,0;1.736,-.0012,0;1.6742,-3.4885,0;-4.6724,-15.2702,0;2.5408,-2.9866,0;1.736,1.0058,0;;-7.6157,-14.6382,0;2.3336,-2.0067,0;-8.0178,-13.7225,0;.9319,-2.8185,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.5697,-4.483,0;-2.0463,-14.9484,0;1.2528,-14.5048,0;1.5428,-13.027,0;-.6482,-16.2655,0;.9737,-16.2698,0;-.3353,-15.3158,0;.1612,-16.8554,0;3.4544,-3.3932,0;-7.5145,-12.8584,0;-.0459,-3.0281,0;4.2364,-14.8182,0;3.1374,-15.7083,0;3.3464,-13.7192,0;-3.6947,-15.4802,0;1.6473,-12.0325,0;1.7518,-11.0379,0;1.8563,-10.0434,0;1.9608,-9.0489,0;2.0652,-8.0544,0;2.1697,-7.0598,0;2.2742,-6.0653,0;2.2474,-14.6093,0;3.2419,-14.7138,0;-9.0139,-13.8247,0;1.3344,-1.9026,0;2.6938,1.3169,0;.6651,-15.3138,0;2.3787,-5.0708,0;-2.717,-15.6901,0;2.3519,-13.6147,0;4.2858,.5024,0;.6561,-4.8898,0;-2.3533,-13.9967,0;.8461,-13.5913,0;.6293,-13.4338,0;1.3281,-18.1595,0;-.8653,-.5013,0;-8.3584,-15.3082,0;-6.1237,-13.6288,0;-6.6696,-16.1711,0;-4.6524,-13.9436,0;-5.1988,-16.4881,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-9.6844,-15.0051,0;3.4918,-1.3676,0;-.8992,-16.6979,0;-1.1043,-16.0607,0;1.431,-16.0676,0;1.2223,-16.7036,0;-.283,-14.8185,0;-.1743,-17.2262,0;3.2511,-3.85,0;3.6577,-2.9364,0;3.9112,-3.5965,0;-7.9465,-12.6068,0;-7.0824,-13.1101,0;-7.2628,-12.4263,0;.059,-3.517,0;-.1507,-2.5392,0;-.5348,-3.1329,0;4.2887,-14.321,0;4.1842,-15.3155,0;4.7337,-14.8705,0;3.6347,-15.7605,0;2.6401,-15.656,0;3.0852,-16.2056,0;2.8491,-13.667,0;3.8436,-13.7715,0;3.3986,-13.222,0;-3.5897,-14.9913,0;-3.7997,-15.969,0;1.15,-11.9802,0;2.1446,-12.0847,0;1.2545,-10.9857,0;2.249,-11.0902,0;1.359,-9.9912,0;2.3535,-10.0957,0;1.4635,-8.9966,0;2.458,-9.1011,0;1.568,-8.0021,0;2.5625,-8.1066,0;1.6725,-7.0076,0;2.667,-7.1121,0;1.777,-6.0131,0;2.7715,-6.1176,0;2.1951,-15.1065,0;1.0832,-1.4703,0;2.8483,1.7924,0;2.8355,-4.8674,0;-2.5635,-16.166,0;2.8086,-13.4114,0;1.1721,-18.6345,0;
Duplicates	CHEMBL5186819_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186819_t0.sdf