CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199346_p0_t0 (2542302)

Formula C₄₁H₄₇FN₈O₆S

MW 798.93

InChIKey VPLLIWRRRGPGIU-NQYLXSPONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.5

logP 5.354

PSA 225.89

MR 223.155

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.55804

PM7_Total_Energy_ev -9575.06328

PM7_Electronic_Energy_ev -118525.0203

PM7_Dipole_Debye 3.37487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.104

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 662.35

PM7_COSMO_Volue_cubic_ang 957.3

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.104

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 3.0731427288403506

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[[2-[[2-[[5-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]amino]-2-oxo-ethyl]amino]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)CNCC(=O)Nc4c(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)CNCC(=O)Nc1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(F)cc2)C(=O)NCc1ccc(cc1)c1scnc1C

InChI 1/C41H47FN8O6S/c1-21-31(15-29-28-13-26(42)11-12-30(28)47-38(29)54)46-22(2)35(21)48-33(52)17-43-18-34(53)49-37(41(4,5)6)40(56)50-19-27(51)14-32(50)39(55)44-16-24-7-9-25(10-8-24)36-23(3)45-20-57-36/h7-13,15,20,27,32,37,43,46,51H,14,16-19H2,1-6H3,(H,44,55)(H,47,54)(H,48,52)(H,49,53)/f/h44,47-49H

InChI_3D 1S/C41H47FN8O6S/c1-21-31(15-29-28-13-26(42)11-12-30(28)47-38(29)54)46-22(2)35(21)48-33(52)17-43-18-34(53)49-37(41(4,5)6)40(56)50-19-27(51)14-32(50)39(55)44-16-24-7-9-25(10-8-24)36-23(3)45-20-57-36/h7-13,15,20,27,32,37,43,46,51H,14,16-19H2,1-6H3,(H,44,55)(H,47,54)(H,48,52)(H,49,53)/b29-15-/t27-,32+,37-/m1/s1

AuxInfo 1/1/N:31,33,32,34,35,36,3,4,1,2,6,5,7,27,22,37,38,39,28,8,12,19,18,11,9,15,30,10,20,13,17,29,25,26,14,16,40,21,23,24,41,56,49,47,42,43,44,46,48,45,55,53,54,50,51,52,57/E:(4,5,6)(7,8)(9,10)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;s3d4;;s5d10;s12;s6d7;s9;d12;d16;d14;s10;s20;s17w20;;;;;;;s23s27;s27s28;s12;s18;s19;;;;s11;s25;s26;s24;s34s35s36s40;d8s18;s17s19;s13s21;s24s28s29;s14s25;s23s37;s26s40;s38s39;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;s43;s44;s46;s47;s48;s49;s55;/rC:13.7855,-8.4099,0;13.4255,-10.1071,0;12.8021,-8.2013,0;12.4422,-9.8986,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;16.6811,-9.3997,0;14.0922,-9.3617,0;1.736,-.0012,0;12.1255,-8.9446,0;4.3848,-2.3863,0;1.736,1.0058,0;5.3809,-2.282,0;;15.0704,-9.5692,0;3.9809,-1.4715,0;15.4748,-10.4838,0;5.5919,-1.303,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;9.5002,-9.2732,0;7.4033,-7.677,0;7.0272,-2.82,0;7.7418,-6.2096,0;8.4199,-10.0604,0;6.9375,-9.4023,0;8.522,-9.0657,0;7.4403,-10.2685,0;3.8833,-3.2514,0;14.9737,-11.3492,0;6.5062,-.8979,0;4.5516,-6.7452,0;5.1916,-8.0064,0;5.8128,-6.1053,0;11.1473,-8.7372,0;7.6951,-3.5643,0;8.0524,-5.2591,0;6.4527,-7.3664,0;5.5022,-7.0558,0;16.4707,-10.379,0;4.7223,-.7999,0;2.6938,1.3169,0;7.6096,-8.6555,0;6.0488,-3.0263,0;10.169,-8.5297,0;6.7633,-6.4159,0;8.363,-4.3085,0;4.2858,.5024,0;9.8097,-10.2241,0;8.1475,-7.0091,0;7.3378,-1.8695,0;8.4097,-6.9539,0;5.8426,-10.9826,0;-.8653,-.5013,0;15.8114,-8.8973,0;14.1204,-8.0386,0;13.5809,-10.5823,0;12.6488,-7.7254,0;12.1089,-10.2713,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;17.1382,-9.1969,0;2.6682,-1.6351,0;8.4726,-10.5576,0;8.9199,-10.0596,0;6.6026,-9.031,0;6.5335,-9.6968,0;8.6772,-8.5904,0;7.5951,-10.7439,0;4.3158,-3.5022,0;3.4507,-3.0006,0;3.6325,-3.684,0;15.4064,-11.5997,0;14.541,-11.0986,0;14.7232,-11.7819,0;6.3037,-.4408,0;6.7087,-1.3551,0;6.9634,-.6954,0;4.7069,-6.27,0;4.3963,-7.2205,0;4.0764,-6.5899,0;4.7163,-7.8511,0;5.6669,-8.1617,0;5.0363,-8.4816,0;6.2881,-6.2606,0;5.3375,-5.95,0;5.9681,-5.63,0;11.251,-8.248,0;11.0435,-9.2263,0;7.323,-3.8982,0;8.0673,-3.2303,0;8.5277,-5.4144,0;7.5772,-5.1038,0;6.2974,-7.8417,0;4.6695,-.3027,0;2.8483,1.7924,0;5.8935,-3.5016,0;10.0143,-8.0542,0;6.4294,-6.0438,0;8.8523,-4.2054,0;5.7911,-11.48,0;

Duplicates CHEMBL5199346_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p0_t0.sdf

Formula	C₄₁H₄₇FN₈O₆S
MW	798.93
InChIKey	VPLLIWRRRGPGIU-NQYLXSPONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.5
logP	5.354
PSA	225.89
MR	223.155
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.55804
PM7_Total_Energy_ev	-9575.06328
PM7_Electronic_Energy_ev	-118525.0203
PM7_Dipole_Debye	3.37487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.104
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	662.35
PM7_COSMO_Volue_cubic_ang	957.3
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.104
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	3.0731427288403506
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[[2-[[2-[[5-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]amino]-2-oxo-ethyl]amino]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)CNCC(=O)Nc4c(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)CNCC(=O)Nc1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(F)cc2)C(=O)NCc1ccc(cc1)c1scnc1C
InChI	1/C41H47FN8O6S/c1-21-31(15-29-28-13-26(42)11-12-30(28)47-38(29)54)46-22(2)35(21)48-33(52)17-43-18-34(53)49-37(41(4,5)6)40(56)50-19-27(51)14-32(50)39(55)44-16-24-7-9-25(10-8-24)36-23(3)45-20-57-36/h7-13,15,20,27,32,37,43,46,51H,14,16-19H2,1-6H3,(H,44,55)(H,47,54)(H,48,52)(H,49,53)/f/h44,47-49H
InChI_3D	1S/C41H47FN8O6S/c1-21-31(15-29-28-13-26(42)11-12-30(28)47-38(29)54)46-22(2)35(21)48-33(52)17-43-18-34(53)49-37(41(4,5)6)40(56)50-19-27(51)14-32(50)39(55)44-16-24-7-9-25(10-8-24)36-23(3)45-20-57-36/h7-13,15,20,27,32,37,43,46,51H,14,16-19H2,1-6H3,(H,44,55)(H,47,54)(H,48,52)(H,49,53)/b29-15-/t27-,32+,37-/m1/s1
AuxInfo	1/1/N:31,33,32,34,35,36,3,4,1,2,6,5,7,27,22,37,38,39,28,8,12,19,18,11,9,15,30,10,20,13,17,29,25,26,14,16,40,21,23,24,41,56,49,47,42,43,44,46,48,45,55,53,54,50,51,52,57/E:(4,5,6)(7,8)(9,10)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s7;s3d4;;s5d10;s12;s6d7;s9;d12;d16;d14;s10;s20;s17w20;;;;;;;s23s27;s27s28;s12;s18;s19;;;;s11;s25;s26;s24;s34s35s36s40;d8s18;s17s19;s13s21;s24s28s29;s14s25;s23s37;s26s40;s38s39;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;s43;s44;s46;s47;s48;s49;s55;/rC:13.7855,-8.4099,0;13.4255,-10.1071,0;12.8021,-8.2013,0;12.4422,-9.8986,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;16.6811,-9.3997,0;14.0922,-9.3617,0;1.736,-.0012,0;12.1255,-8.9446,0;4.3848,-2.3863,0;1.736,1.0058,0;5.3809,-2.282,0;;15.0704,-9.5692,0;3.9809,-1.4715,0;15.4748,-10.4838,0;5.5919,-1.303,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;9.5002,-9.2732,0;7.4033,-7.677,0;7.0272,-2.82,0;7.7418,-6.2096,0;8.4199,-10.0604,0;6.9375,-9.4023,0;8.522,-9.0657,0;7.4403,-10.2685,0;3.8833,-3.2514,0;14.9737,-11.3492,0;6.5062,-.8979,0;4.5516,-6.7452,0;5.1916,-8.0064,0;5.8128,-6.1053,0;11.1473,-8.7372,0;7.6951,-3.5643,0;8.0524,-5.2591,0;6.4527,-7.3664,0;5.5022,-7.0558,0;16.4707,-10.379,0;4.7223,-.7999,0;2.6938,1.3169,0;7.6096,-8.6555,0;6.0488,-3.0263,0;10.169,-8.5297,0;6.7633,-6.4159,0;8.363,-4.3085,0;4.2858,.5024,0;9.8097,-10.2241,0;8.1475,-7.0091,0;7.3378,-1.8695,0;8.4097,-6.9539,0;5.8426,-10.9826,0;-.8653,-.5013,0;15.8114,-8.8973,0;14.1204,-8.0386,0;13.5809,-10.5823,0;12.6488,-7.7254,0;12.1089,-10.2713,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;17.1382,-9.1969,0;2.6682,-1.6351,0;8.4726,-10.5576,0;8.9199,-10.0596,0;6.6026,-9.031,0;6.5335,-9.6968,0;8.6772,-8.5904,0;7.5951,-10.7439,0;4.3158,-3.5022,0;3.4507,-3.0006,0;3.6325,-3.684,0;15.4064,-11.5997,0;14.541,-11.0986,0;14.7232,-11.7819,0;6.3037,-.4408,0;6.7087,-1.3551,0;6.9634,-.6954,0;4.7069,-6.27,0;4.3963,-7.2205,0;4.0764,-6.5899,0;4.7163,-7.8511,0;5.6669,-8.1617,0;5.0363,-8.4816,0;6.2881,-6.2606,0;5.3375,-5.95,0;5.9681,-5.63,0;11.251,-8.248,0;11.0435,-9.2263,0;7.323,-3.8982,0;8.0673,-3.2303,0;8.5277,-5.4144,0;7.5772,-5.1038,0;6.2974,-7.8417,0;4.6695,-.3027,0;2.8483,1.7924,0;5.8935,-3.5016,0;10.0143,-8.0542,0;6.4294,-6.0438,0;8.8523,-4.2054,0;5.7911,-11.48,0;
Duplicates	CHEMBL5199346_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p0_t0.sdf