CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188399 (2530374)

Formula C₄₁H₃₂FN₇O₆S

MW 769.81

InChIKey KTEDETIDNJUQIZ-WYIFJGGLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 94

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.46

logP 7.7874

PSA 203.94

MR 214.618

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.11431

PM7_Total_Energy_ev -9183.10751

PM7_Electronic_Energy_ev -112657.71366

PM7_Dipole_Debye 9.11781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.03

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 617.09

PM7_COSMO_Volue_cubic_ang 878.79

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 8.03

PM7_Energy_Gap_ev 6.603

PM7_Global_Hardness_ev 3.3015

PM7_Global_Softness_ev 0.3028926245645919

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -0.825375

PM7_Electrophilicity_ev 3.3861445176434954

OPENEYE_Name 2-[(1,3-dioxoisoindolin-2-yl)methyl]-6-fluoro-3-hydroxy-~{N}-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridyl]-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]benzamide

SMILES c1ccc2c(c1)C(=O)N(C2=O)Cc3c(c(ccc3O)F)C(=O)Nc4cccc(c4)c5c([nH]c(n5)SC)c6ccnc(c6)Nc7cc(ccc7OC)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1ccc(c(c1)Nc1nccc(c1)c1[nH]c(nc1c1cccc(c1)NC(=O)c1c(F)ccc(c1CN1C(=O)c2c(C1=O)cccc2)O)SC)OC

InChI 1/C41H32FN7O6S/c1-4-34(51)44-25-12-15-32(55-2)30(20-25)46-33-19-23(16-17-43-33)37-36(47-41(48-37)56-3)22-8-7-9-24(18-22)45-38(52)35-28(31(50)14-13-29(35)42)21-49-39(53)26-10-5-6-11-27(26)40(49)54/h4-20,50H,1,21H2,2-3H3,(H,43,46)(H,44,51)(H,45,52)(H,47,48)/f/h44-46,48H

InChI_3D 1S/C41H32FN7O6S/c1-4-34(51)44-25-12-15-32(55-2)30(20-25)46-33-19-23(16-17-43-33)37-36(47-41(48-37)56-3)22-8-7-9-24(18-22)45-38(52)35-28(31(50)14-13-29(35)42)21-49-39(53)26-10-5-6-11-27(26)40(49)54/h4-20,50H,1,21H2,2-3H3,(H,43,46)(H,44,51)(H,45,52)(H,47,48)

AuxInfo 1/1/N:35,39,40,36,1,2,3,4,7,5,6,8,11,10,9,12,16,13,14,15,41,17,18,23,24,19,20,22,28,25,26,27,31,38,21,29,30,37,33,34,32,55,42,48,47,46,43,44,45,53,52,51,49,50,54,56/E:(5,6)(10,11)(26,27)(39,40)(53,54)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;;d10;;;;;d12;s4d13;s12d14;d5;d6s19;;s21;d7s13;s8d15;s15;s10d22;s9d25;s11d21;s17;s18d29;s14;;s19;s20;;d35;s21;s36;;;s22;s16d31;s29d32;s30s32;s33s34s41;s25s31;s23s37;s24s38;d33;d34;d37;d38;s26;s27s39;s28;s32s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s35;s35;s36;s39;s39;s39;s40;s40;s40;s41;s41;s44;s46;s47;s48;s53;/rC:;0,-1.0058,0;3.7765,3.8377,0;4.2777,4.7031,0;.868,.5079,0;.868,-1.5037,0;4.2804,2.968,0;12.4673,3.0516,0;11.4856,2.8355,0;6.7871,-1.3731,0;7.291,-.5032,0;7.5017,4.6417,0;5.7816,3.8378,0;8.7896,5.8043,0;12.0944,4.746,0;8.1753,3.8956,0;5.2777,4.7076,0;7.8123,5.5923,0;1.736,0,0;1.736,-1.0071,0;5.7896,.3663,0;5.2858,-.5035,0;5.2856,2.9636,0;12.7667,4.0058,0;11.1127,4.53,0;5.7871,-1.3688,0;10.8033,3.5736,0;6.7947,.3709,0;6.1481,6.2258,0;7.1422,6.3346,0;9.4632,5.0582,0;6.481,7.8131,0;2.6938,.311,0;2.6938,-1.3184,0;15.6966,4.6506,0;15.3945,3.6973,0;5.2883,1.2316,0;14.4178,3.4824,0;9.5245,2.4054,0;7.1807,9.3975,0;4.2858,-.5035,0;9.1594,4.1001,0;5.7393,7.1399,0;7.3519,7.3126,0;3.2858,-.5036,0;10.4404,5.2703,0;5.7869,2.0984,0;13.7434,4.2207,0;3.0029,1.262,0;3.0028,-2.2695,0;4.2883,1.23,0;14.1157,2.5291,0;5.2859,-2.2341,0;9.8267,3.3587,0;7.296,1.2362,0;6.3734,8.8073,0;-.4337,.2487,0;-.4327,-1.2564,0;3.2765,3.8377,0;4.027,5.1357,0;.868,1.0079,0;.8677,-2.0037,0;4.0298,2.5353,0;12.8051,2.6829,0;11.336,2.3585,0;7.0359,-1.8068,0;7.791,-.5054,0;7.0126,4.5379,0;6.2816,3.8401,0;8.9428,6.2803,0;12.2462,5.2225,0;8.02,3.4203,0;16.1849,4.7581,0;15.3594,5.0198,0;15.7317,3.3282,0;10.0012,2.2543,0;9.0479,2.5565,0;9.3735,1.9288,0;7.4758,8.9939,0;6.8856,9.8011,0;7.5843,9.6926,0;4.2858,-.0035,0;4.2858,-1.0035,0;7.8086,7.5161,0;10.5929,5.7465,0;6.2869,2.0992,0;13.8945,4.6973,0;4.7859,-2.2334,0;

Duplicates CHEMBL5188399

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188399.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188399.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188399.sdf

Formula	C₄₁H₃₂FN₇O₆S
MW	769.81
InChIKey	KTEDETIDNJUQIZ-WYIFJGGLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	94
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.46
logP	7.7874
PSA	203.94
MR	214.618
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.11431
PM7_Total_Energy_ev	-9183.10751
PM7_Electronic_Energy_ev	-112657.71366
PM7_Dipole_Debye	9.11781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.03
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	617.09
PM7_COSMO_Volue_cubic_ang	878.79
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	8.03
PM7_Energy_Gap_ev	6.603
PM7_Global_Hardness_ev	3.3015
PM7_Global_Softness_ev	0.3028926245645919
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-0.825375
PM7_Electrophilicity_ev	3.3861445176434954
OPENEYE_Name	2-[(1,3-dioxoisoindolin-2-yl)methyl]-6-fluoro-3-hydroxy-~{N}-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridyl]-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]benzamide
SMILES	c1ccc2c(c1)C(=O)N(C2=O)Cc3c(c(ccc3O)F)C(=O)Nc4cccc(c4)c5c([nH]c(n5)SC)c6ccnc(c6)Nc7cc(ccc7OC)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1ccc(c(c1)Nc1nccc(c1)c1[nH]c(nc1c1cccc(c1)NC(=O)c1c(F)ccc(c1CN1C(=O)c2c(C1=O)cccc2)O)SC)OC
InChI	1/C41H32FN7O6S/c1-4-34(51)44-25-12-15-32(55-2)30(20-25)46-33-19-23(16-17-43-33)37-36(47-41(48-37)56-3)22-8-7-9-24(18-22)45-38(52)35-28(31(50)14-13-29(35)42)21-49-39(53)26-10-5-6-11-27(26)40(49)54/h4-20,50H,1,21H2,2-3H3,(H,43,46)(H,44,51)(H,45,52)(H,47,48)/f/h44-46,48H
InChI_3D	1S/C41H32FN7O6S/c1-4-34(51)44-25-12-15-32(55-2)30(20-25)46-33-19-23(16-17-43-33)37-36(47-41(48-37)56-3)22-8-7-9-24(18-22)45-38(52)35-28(31(50)14-13-29(35)42)21-49-39(53)26-10-5-6-11-27(26)40(49)54/h4-20,50H,1,21H2,2-3H3,(H,43,46)(H,44,51)(H,45,52)(H,47,48)
AuxInfo	1/1/N:35,39,40,36,1,2,3,4,7,5,6,8,11,10,9,12,16,13,14,15,41,17,18,23,24,19,20,22,28,25,26,27,31,38,21,29,30,37,33,34,32,55,42,48,47,46,43,44,45,53,52,51,49,50,54,56/E:(5,6)(10,11)(26,27)(39,40)(53,54)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;;d10;;;;;d12;s4d13;s12d14;d5;d6s19;;s21;d7s13;s8d15;s15;s10d22;s9d25;s11d21;s17;s18d29;s14;;s19;s20;;d35;s21;s36;;;s22;s16d31;s29d32;s30s32;s33s34s41;s25s31;s23s37;s24s38;d33;d34;d37;d38;s26;s27s39;s28;s32s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s35;s35;s36;s39;s39;s39;s40;s40;s40;s41;s41;s44;s46;s47;s48;s53;/rC:;0,-1.0058,0;3.7765,3.8377,0;4.2777,4.7031,0;.868,.5079,0;.868,-1.5037,0;4.2804,2.968,0;12.4673,3.0516,0;11.4856,2.8355,0;6.7871,-1.3731,0;7.291,-.5032,0;7.5017,4.6417,0;5.7816,3.8378,0;8.7896,5.8043,0;12.0944,4.746,0;8.1753,3.8956,0;5.2777,4.7076,0;7.8123,5.5923,0;1.736,0,0;1.736,-1.0071,0;5.7896,.3663,0;5.2858,-.5035,0;5.2856,2.9636,0;12.7667,4.0058,0;11.1127,4.53,0;5.7871,-1.3688,0;10.8033,3.5736,0;6.7947,.3709,0;6.1481,6.2258,0;7.1422,6.3346,0;9.4632,5.0582,0;6.481,7.8131,0;2.6938,.311,0;2.6938,-1.3184,0;15.6966,4.6506,0;15.3945,3.6973,0;5.2883,1.2316,0;14.4178,3.4824,0;9.5245,2.4054,0;7.1807,9.3975,0;4.2858,-.5035,0;9.1594,4.1001,0;5.7393,7.1399,0;7.3519,7.3126,0;3.2858,-.5036,0;10.4404,5.2703,0;5.7869,2.0984,0;13.7434,4.2207,0;3.0029,1.262,0;3.0028,-2.2695,0;4.2883,1.23,0;14.1157,2.5291,0;5.2859,-2.2341,0;9.8267,3.3587,0;7.296,1.2362,0;6.3734,8.8073,0;-.4337,.2487,0;-.4327,-1.2564,0;3.2765,3.8377,0;4.027,5.1357,0;.868,1.0079,0;.8677,-2.0037,0;4.0298,2.5353,0;12.8051,2.6829,0;11.336,2.3585,0;7.0359,-1.8068,0;7.791,-.5054,0;7.0126,4.5379,0;6.2816,3.8401,0;8.9428,6.2803,0;12.2462,5.2225,0;8.02,3.4203,0;16.1849,4.7581,0;15.3594,5.0198,0;15.7317,3.3282,0;10.0012,2.2543,0;9.0479,2.5565,0;9.3735,1.9288,0;7.4758,8.9939,0;6.8856,9.8011,0;7.5843,9.6926,0;4.2858,-.0035,0;4.2858,-1.0035,0;7.8086,7.5161,0;10.5929,5.7465,0;6.2869,2.0992,0;13.8945,4.6973,0;4.7859,-2.2334,0;
Duplicates	CHEMBL5188399
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188399.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188399.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188399.sdf