CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193766 (2536309)

Formula C₄₁H₃₄ClF₁₀N₇O₅S₂

MW 994.34

InChIKey QYWJNFIRGANFOA-QDJKJMHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 66

Number_Rings 8

Number_Bonds 107

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.64

logP 10.8209

PSA 174.7

MR 219.833

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.17049

PM7_Total_Energy_ev -13547.12313

PM7_Electronic_Energy_ev -163088.89447

PM7_Dipole_Debye 13.1919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 714.01

PM7_COSMO_Volue_cubic_ang 1052.8

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.3562599986668444

OPENEYE_Name ~{N}-[(1~{S})-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonyl-but-1-ynyl)-2-pyridyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2~{S},4~{R})-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]acetamide

SMILES C(#CC(C)(C)S(=O)(=O)C)c1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)(F)F)Cl

Canonical_SMILES O=C(Cn1nc(c2c1C(F)(F)[C@H]1[C@@H]2C1)C(F)(F)F)N[C@H](c1nc(C#CC(S(=O)(=O)C)(C)C)ccc1c1ccc(c2c1n(nc2NS(=O)(=O)C1CC1)CC(F)(F)F)Cl)Cc1cc(F)cc(c1)F

InChI 1/C41H34ClF10N7O5S2/c1-38(2,65(3,61)62)11-10-22-4-7-24(25-8-9-28(42)32-34(25)59(18-39(45,46)47)56-37(32)57-66(63,64)23-5-6-23)33(53-22)29(14-19-12-20(43)15-21(44)13-19)54-30(60)17-58-36-31(35(55-58)41(50,51)52)26-16-27(26)40(36,48)49/h4,7-9,12-13,15,23,26-27,29H,5-6,14,16-18H2,1-3H3,(H,54,60)(H,56,57)/f/h54,57H

InChI_3D 1S/C41H34ClF10N7O5S2/c1-38(2,65(3,61)62)11-10-22-4-7-24(25-8-9-28(42)32-34(25)59(18-39(45,46)47)56-37(32)57-66(63,64)23-5-6-23)33(53-22)29(14-19-12-20(43)15-21(44)13-19)54-30(60)17-58-36-31(35(55-58)41(50,51)52)26-16-27(26)40(36,48)49/h4,7-9,12-13,15,23,26-27,29H,5-6,14,16-18H2,1-3H3,(H,54,60)(H,56,57)/t26-,27+,29-/m0/s1

AuxInfo 1/1/N:32,33,34,3,25,26,4,5,6,1,2,7,8,35,9,27,36,37,15,17,18,10,30,13,12,28,29,19,38,24,14,11,21,16,22,20,23,39,41,31,40,66,54,55,61,62,63,56,57,58,59,60,42,48,43,44,47,46,45,49,52,53,50,51,65,64/E:(1,2)(5,6)(12,13)(20,21)(43,44)(45,46,47)(48,49)(50,51,52)(61,62)(63,64)/F:m/E:m/CRV:65.6,66.6/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFFFFFFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;s1s3;;s5;s4s12;;d7s8;s11d12;s7d9;d8s9;s6d11;d14;d13;s14;s11;;;s25;;s14s27;s27s28;s25s26;s20s29;;;;s15;s24;;s21s35;s2s32s33;s22;s37;d10s21;d22;d23;s16s37s44;s20s36s43;s23;s24s38;d24;;;;;s17;s18;s31;s31;s40;s40;s40;s41;s41;s41;s30s47d50d51;s34s39d52d53;s19;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s47;s48;/rC:.8723,5.5188,0;.8767,6.5188,0;1.7377,4.015,0;1.7333,3.015,0;0,1.0058,0;;-3.5187,3.8708,0;-2.0186,4.7428,0;-3.5237,5.6059,0;.8679,4.5189,0;1.736,-.0013,0;.868,1.5137,0;.868,2.5137,0;-5.6925,-.7024,0;-2.5186,3.8708,0;1.736,1.0058,0;-4.0237,4.7339,0;-2.5186,5.6148,0;.868,-.4979,0;-5.0245,.0418,0;-.0018,3.0176,0;-5.1912,-1.5677,0;2.6938,-.3126,0;-2.3798,.639,0;5.6584,-2.8369,0;6.5415,-2.3677,0;-7.4166,.2896,0;-6.6067,-.297,0;-6.5036,.6977,0;5.6926,-1.8356,0;-5.5258,.907,0;-.1189,7.5232,0;1.8811,7.5144,0;.8899,9.5188,0;-2.0173,3.0056,0;-3.2451,.1377,0;3.0029,2.2678,0;-1.516,2.1403,0;.8811,7.5188,0;-5.5966,-2.4818,0;3.3119,3.2189,0;-.0063,4.0227,0;-4.2134,-1.3583,0;3.2858,.5022,0;2.6938,1.3168,0;-4.1104,-.3636,0;3.0028,-1.2637,0;-2.3813,1.639,0;-1.513,.1403,0;3.7729,-2.4498,0;4.1889,-.4935,0;-.1145,8.5232,0;1.8855,8.5144,0;-5.0237,4.7295,0;-2.0212,6.4823,0;-5.8362,1.8576,0;-4.6129,1.3151,0;-4.6824,-2.8872,0;-6.5107,-2.0764,0;-6.002,-3.396,0;2.3609,3.5279,0;4.2629,2.9098,0;3.621,4.1699,0;3.9809,-1.4716,0;.8855,8.5188,0;.8674,-1.4979,0;2.1714,4.2637,0;2.166,2.7643,0;-.4337,1.2545,0;-.4327,-.2506,0;-3.7674,3.437,0;-1.5186,4.7428,0;-3.7763,6.0374,0;5.8128,-3.3124,0;5.1632,-2.9066,0;6.8765,-1.9966,0;6.849,-2.762,0;-7.7757,-.0583,0;-7.6968,.7037,0;-6.856,-.7304,0;-6.6589,1.173,0;5.8803,-1.3721,0;-.1211,7.0232,0;-.1167,8.0232,0;-.6189,7.5254,0;1.8833,8.0144,0;1.8789,7.0144,0;2.3811,7.5122,0;.3899,9.521,0;1.3899,9.5166,0;.8921,10.0188,0;-2.45,2.7549,0;-1.5847,3.2562,0;-2.9944,-.2949,0;-3.4957,.5703,0;3.4784,2.1133,0;2.5273,2.4224,0;-1.2654,1.7077,0;2.6682,-1.6352,0;-2.8147,1.8883,0;

Duplicates CHEMBL5193766

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193766.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193766.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193766.sdf

Formula	C₄₁H₃₄ClF₁₀N₇O₅S₂
MW	994.34
InChIKey	QYWJNFIRGANFOA-QDJKJMHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	66
Number_Rings	8
Number_Bonds	107
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.64
logP	10.8209
PSA	174.7
MR	219.833
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.17049
PM7_Total_Energy_ev	-13547.12313
PM7_Electronic_Energy_ev	-163088.89447
PM7_Dipole_Debye	13.1919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	714.01
PM7_COSMO_Volue_cubic_ang	1052.8
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.3562599986668444
OPENEYE_Name	~{N}-[(1~{S})-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonyl-but-1-ynyl)-2-pyridyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2~{S},4~{R})-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),8-dien-7-yl]acetamide
SMILES	C(#CC(C)(C)S(=O)(=O)C)c1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)(F)F)Cl
Canonical_SMILES	O=C(Cn1nc(c2c1C(F)(F)[C@H]1[C@@H]2C1)C(F)(F)F)N[C@H](c1nc(C#CC(S(=O)(=O)C)(C)C)ccc1c1ccc(c2c1n(nc2NS(=O)(=O)C1CC1)CC(F)(F)F)Cl)Cc1cc(F)cc(c1)F
InChI	1/C41H34ClF10N7O5S2/c1-38(2,65(3,61)62)11-10-22-4-7-24(25-8-9-28(42)32-34(25)59(18-39(45,46)47)56-37(32)57-66(63,64)23-5-6-23)33(53-22)29(14-19-12-20(43)15-21(44)13-19)54-30(60)17-58-36-31(35(55-58)41(50,51)52)26-16-27(26)40(36,48)49/h4,7-9,12-13,15,23,26-27,29H,5-6,14,16-18H2,1-3H3,(H,54,60)(H,56,57)/f/h54,57H
InChI_3D	1S/C41H34ClF10N7O5S2/c1-38(2,65(3,61)62)11-10-22-4-7-24(25-8-9-28(42)32-34(25)59(18-39(45,46)47)56-37(32)57-66(63,64)23-5-6-23)33(53-22)29(14-19-12-20(43)15-21(44)13-19)54-30(60)17-58-36-31(35(55-58)41(50,51)52)26-16-27(26)40(36,48)49/h4,7-9,12-13,15,23,26-27,29H,5-6,14,16-18H2,1-3H3,(H,54,60)(H,56,57)/t26-,27+,29-/m0/s1
AuxInfo	1/1/N:32,33,34,3,25,26,4,5,6,1,2,7,8,35,9,27,36,37,15,17,18,10,30,13,12,28,29,19,38,24,14,11,21,16,22,20,23,39,41,31,40,66,54,55,61,62,63,56,57,58,59,60,42,48,43,44,47,46,45,49,52,53,50,51,65,64/E:(1,2)(5,6)(12,13)(20,21)(43,44)(45,46,47)(48,49)(50,51,52)(61,62)(63,64)/F:m/E:m/CRV:65.6,66.6/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFFFFFFFFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;s1s3;;s5;s4s12;;d7s8;s11d12;s7d9;d8s9;s6d11;d14;d13;s14;s11;;;s25;;s14s27;s27s28;s25s26;s20s29;;;;s15;s24;;s21s35;s2s32s33;s22;s37;d10s21;d22;d23;s16s37s44;s20s36s43;s23;s24s38;d24;;;;;s17;s18;s31;s31;s40;s40;s40;s41;s41;s41;s30s47d50d51;s34s39d52d53;s19;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s47;s48;/rC:.8723,5.5188,0;.8767,6.5188,0;1.7377,4.015,0;1.7333,3.015,0;0,1.0058,0;;-3.5187,3.8708,0;-2.0186,4.7428,0;-3.5237,5.6059,0;.8679,4.5189,0;1.736,-.0013,0;.868,1.5137,0;.868,2.5137,0;-5.6925,-.7024,0;-2.5186,3.8708,0;1.736,1.0058,0;-4.0237,4.7339,0;-2.5186,5.6148,0;.868,-.4979,0;-5.0245,.0418,0;-.0018,3.0176,0;-5.1912,-1.5677,0;2.6938,-.3126,0;-2.3798,.639,0;5.6584,-2.8369,0;6.5415,-2.3677,0;-7.4166,.2896,0;-6.6067,-.297,0;-6.5036,.6977,0;5.6926,-1.8356,0;-5.5258,.907,0;-.1189,7.5232,0;1.8811,7.5144,0;.8899,9.5188,0;-2.0173,3.0056,0;-3.2451,.1377,0;3.0029,2.2678,0;-1.516,2.1403,0;.8811,7.5188,0;-5.5966,-2.4818,0;3.3119,3.2189,0;-.0063,4.0227,0;-4.2134,-1.3583,0;3.2858,.5022,0;2.6938,1.3168,0;-4.1104,-.3636,0;3.0028,-1.2637,0;-2.3813,1.639,0;-1.513,.1403,0;3.7729,-2.4498,0;4.1889,-.4935,0;-.1145,8.5232,0;1.8855,8.5144,0;-5.0237,4.7295,0;-2.0212,6.4823,0;-5.8362,1.8576,0;-4.6129,1.3151,0;-4.6824,-2.8872,0;-6.5107,-2.0764,0;-6.002,-3.396,0;2.3609,3.5279,0;4.2629,2.9098,0;3.621,4.1699,0;3.9809,-1.4716,0;.8855,8.5188,0;.8674,-1.4979,0;2.1714,4.2637,0;2.166,2.7643,0;-.4337,1.2545,0;-.4327,-.2506,0;-3.7674,3.437,0;-1.5186,4.7428,0;-3.7763,6.0374,0;5.8128,-3.3124,0;5.1632,-2.9066,0;6.8765,-1.9966,0;6.849,-2.762,0;-7.7757,-.0583,0;-7.6968,.7037,0;-6.856,-.7304,0;-6.6589,1.173,0;5.8803,-1.3721,0;-.1211,7.0232,0;-.1167,8.0232,0;-.6189,7.5254,0;1.8833,8.0144,0;1.8789,7.0144,0;2.3811,7.5122,0;.3899,9.521,0;1.3899,9.5166,0;.8921,10.0188,0;-2.45,2.7549,0;-1.5847,3.2562,0;-2.9944,-.2949,0;-3.4957,.5703,0;3.4784,2.1133,0;2.5273,2.4224,0;-1.2654,1.7077,0;2.6682,-1.6352,0;-2.8147,1.8883,0;
Duplicates	CHEMBL5193766
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193766.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193766.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193766.sdf