CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199346_p7_t0 (2542303)

Formula C₄₁H₄₈FN₈O₆S

MW 799.94

InChIKey VPLLIWRRRGPGIU-LJNHMCOVNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 105

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 110

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.5

logP 3.9369

PSA 230.47

MR 224.413

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.24432

PM7_Total_Energy_ev -9582.20713

PM7_Electronic_Energy_ev -120824.0452

PM7_Dipole_Debye 8.29156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -3.267

PM7_COSMO_Area_square_ang 653.82

PM7_COSMO_Volue_cubic_ang 954.88

PM7_Electron_Affinity_ev 3.267

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -6.9185

PM7_Electronigativity_ev 6.9185

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 6.5542437696836915

OPENEYE_Name [2-[[5-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]amino]-2-oxo-ethyl]-[2-[[(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]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C[NH2+]CC(=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)C[NH2+]CC(=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)/p+1/fC41H48FN8O6S/h43-44,47-49H/q+1

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)/p+1/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/rC:9.0234,-12.3954,0;9.0299,-14.1304,0;8.0183,-12.3991,0;8.0247,-14.1341,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;12.0665,-13.7516,0;9.5242,-13.2611,0;1.736,-.0012,0;7.5138,-13.2685,0;2.5444,-2.9841,0;1.736,1.0058,0;1.6773,-3.4852,0;;10.5241,-13.2574,0;2.3336,-2.0067,0;11.1065,-12.4444,0;.9311,-2.8171,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;5.0106,-12.4117,0;1.874,-11.297,0;2.307,-5.8124,0;1.8952,-9.7912,0;3.3708,-13.4121,0;1.7829,-13.0816,0;3.2606,-12.4182,0;2.4572,-13.8222,0;3.4586,-3.3893,0;10.7923,-11.495,0;-.0467,-3.0267,0;-1.1101,-10.9881,0;-.2184,-12.0857,0;-.0124,-10.0964,0;6.5138,-13.2722,0;2.2041,-6.8071,0;1.9981,-8.7965,0;.8793,-11.194,0;-.1154,-11.091,0;12.0601,-12.75,0;1.339,-1.899,0;2.6938,1.3169,0;2.2821,-12.2099,0;1.4971,-5.2259,0;5.5138,-13.2759,0;.9823,-10.1993,0;2.1011,-7.8018,0;4.2858,.5024,0;5.5074,-11.5439,0;2.4605,-10.487,0;3.2199,-5.4042,0;2.7051,-10.3777,0;1.0462,-14.8575,0;-.8653,-.5013,0;11.1126,-14.0662,0;9.2725,-11.9619,0;9.2821,-14.5621,0;7.7679,-11.9663,0;7.7776,-14.5688,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;12.4726,-14.0433,0;3.4918,-1.3676,0;3.5272,-13.887,0;3.8594,-13.3057,0;1.3772,-12.7894,0;1.4501,-13.4548,0;3.312,-11.9209,0;2.7088,-14.2543,0;3.6613,-2.9322,0;3.256,-3.8465,0;3.9158,-3.5919,0;11.267,-11.338,0;10.3176,-11.6521,0;10.6352,-11.0204,0;-.1515,-2.5378,0;.0581,-3.5156,0;-.5356,-3.1315,0;-1.0586,-10.4907,0;-1.1616,-11.4854,0;-1.6074,-10.9366,0;-.7157,-12.0342,0;.279,-12.1372,0;-.2699,-12.5831,0;.4849,-10.1478,0;-.5098,-10.0449,0;.039,-9.599,0;6.5119,-12.7722,0;6.5156,-13.7722,0;1.7067,-6.7556,0;2.7014,-6.8586,0;2.4955,-8.848,0;1.5008,-8.745,0;.8278,-11.6914,0;1.0895,-1.4657,0;2.8483,1.7924,0;1.0406,-5.43,0;5.2654,-13.7099,0;.5773,-9.9061,0;1.6037,-7.7503,0;1.1008,-15.3545,0;2.5984,-7.8533,0;

Duplicates CHEMBL5199346_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p7_t0.sdf

Formula	C₄₁H₄₈FN₈O₆S
MW	799.94
InChIKey	VPLLIWRRRGPGIU-LJNHMCOVNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	105
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	110
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.5
logP	3.9369
PSA	230.47
MR	224.413
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.24432
PM7_Total_Energy_ev	-9582.20713
PM7_Electronic_Energy_ev	-120824.0452
PM7_Dipole_Debye	8.29156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-3.267
PM7_COSMO_Area_square_ang	653.82
PM7_COSMO_Volue_cubic_ang	954.88
PM7_Electron_Affinity_ev	3.267
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-6.9185
PM7_Electronigativity_ev	6.9185
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	6.5542437696836915
OPENEYE_Name	[2-[[5-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]amino]-2-oxo-ethyl]-[2-[[(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]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C[NH2+]CC(=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)C[NH2+]CC(=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)/p+1/fC41H48FN8O6S/h43-44,47-49H/q+1
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)/p+1/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/rC:9.0234,-12.3954,0;9.0299,-14.1304,0;8.0183,-12.3991,0;8.0247,-14.1341,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;12.0665,-13.7516,0;9.5242,-13.2611,0;1.736,-.0012,0;7.5138,-13.2685,0;2.5444,-2.9841,0;1.736,1.0058,0;1.6773,-3.4852,0;;10.5241,-13.2574,0;2.3336,-2.0067,0;11.1065,-12.4444,0;.9311,-2.8171,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;5.0106,-12.4117,0;1.874,-11.297,0;2.307,-5.8124,0;1.8952,-9.7912,0;3.3708,-13.4121,0;1.7829,-13.0816,0;3.2606,-12.4182,0;2.4572,-13.8222,0;3.4586,-3.3893,0;10.7923,-11.495,0;-.0467,-3.0267,0;-1.1101,-10.9881,0;-.2184,-12.0857,0;-.0124,-10.0964,0;6.5138,-13.2722,0;2.2041,-6.8071,0;1.9981,-8.7965,0;.8793,-11.194,0;-.1154,-11.091,0;12.0601,-12.75,0;1.339,-1.899,0;2.6938,1.3169,0;2.2821,-12.2099,0;1.4971,-5.2259,0;5.5138,-13.2759,0;.9823,-10.1993,0;2.1011,-7.8018,0;4.2858,.5024,0;5.5074,-11.5439,0;2.4605,-10.487,0;3.2199,-5.4042,0;2.7051,-10.3777,0;1.0462,-14.8575,0;-.8653,-.5013,0;11.1126,-14.0662,0;9.2725,-11.9619,0;9.2821,-14.5621,0;7.7679,-11.9663,0;7.7776,-14.5688,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;12.4726,-14.0433,0;3.4918,-1.3676,0;3.5272,-13.887,0;3.8594,-13.3057,0;1.3772,-12.7894,0;1.4501,-13.4548,0;3.312,-11.9209,0;2.7088,-14.2543,0;3.6613,-2.9322,0;3.256,-3.8465,0;3.9158,-3.5919,0;11.267,-11.338,0;10.3176,-11.6521,0;10.6352,-11.0204,0;-.1515,-2.5378,0;.0581,-3.5156,0;-.5356,-3.1315,0;-1.0586,-10.4907,0;-1.1616,-11.4854,0;-1.6074,-10.9366,0;-.7157,-12.0342,0;.279,-12.1372,0;-.2699,-12.5831,0;.4849,-10.1478,0;-.5098,-10.0449,0;.039,-9.599,0;6.5119,-12.7722,0;6.5156,-13.7722,0;1.7067,-6.7556,0;2.7014,-6.8586,0;2.4955,-8.848,0;1.5008,-8.745,0;.8278,-11.6914,0;1.0895,-1.4657,0;2.8483,1.7924,0;1.0406,-5.43,0;5.2654,-13.7099,0;.5773,-9.9061,0;1.6037,-7.7503,0;1.1008,-15.3545,0;2.5984,-7.8533,0;
Duplicates	CHEMBL5199346_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199346_p7_t0.sdf