CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191432 (2533755)

Formula C₂₇H₂₇F₃N₆O₅S₂

MW 636.67

InChIKey NHOGIGRHHZKFTF-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.74

logP 5.5152

PSA 170.45

MR 158.84

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.32332

PM7_Total_Energy_ev -8023.58045

PM7_Electronic_Energy_ev -75510.75338

PM7_Dipole_Debye 11.08981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 551

PM7_COSMO_Volue_cubic_ang 684.9

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.3680152661442855

OPENEYE_Name 6-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridyl]amino]thiazol-5-yl]-~{N}-(oxetan-3-yl)-3-oxo-2-[(1~{S})-2,2,2-trifluoro-1-methyl-ethyl]isoindoline-4-sulfonamide

SMILES c1cc(nc(c1)Nc2nc(c(s2)c3cc4c(c(c3)S(=O)(=O)NC5COC5)C(=O)N(C4)C(C)C(F)(F)F)C)N6C(=O)CCC6

Canonical_SMILES Cc1nc(sc1c1cc2CN(C(=O)c2c(c1)S(=O)(=O)NC1COC1)[C@H](C(F)(F)F)C)Nc1cccc(n1)N1CCCC1=O

InChI 1/C27H27F3N6O5S2/c1-14-24(42-26(31-14)33-20-5-3-6-21(32-20)35-8-4-7-22(35)37)16-9-17-11-36(15(2)27(28,29)30)25(38)23(17)19(10-16)43(39,40)34-18-12-41-13-18/h3,5-6,9-10,15,18,34H,4,7-8,11-13H2,1-2H3,(H,31,32,33)/f/h33H

InChI_3D 1S/C27H27F3N6O5S2/c1-14-24(42-26(31-14)33-20-5-3-6-21(32-20)35-8-4-7-22(35)37)16-9-17-11-36(15(2)27(28,29)30)25(38)23(17)19(10-16)43(39,40)34-18-12-41-13-18/h3,5-6,9-10,15,18,34H,4,7-8,11-13H2,1-2H3,(H,31,32,33)/t15-/m0/s1

AuxInfo 1/1/N:24,25,1,19,3,2,18,20,4,5,17,21,22,11,26,6,8,23,9,13,12,16,7,10,15,14,27,39,40,41,28,29,32,33,30,31,35,34,36,37,38,42,43/E:(12,13)(28,29,30)(39,40)/F:m/E:m/CRV:43.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;;s4d7;d5s7;s6;d10;s2;d3;;s7;;s8;s16;s18;s19;;;s21s22;s11;;s25;s26;s11d14;d12s13;s12s16s20;s15s17s26;s13s14;s23;d15;d16;;;s21s22;s27;s27;s27;s10s14;s9s33d36d37;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s32;s33;/rC:-4.7665,4.7325,0;-5.3553,3.9242,0;-3.7715,4.6325,0;.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-.8675,1.5033,0;-1.7786,1.0911,0;-4.9449,3.0065,0;-3.3611,3.7149,0;-1.9552,2.7033,0;2.6938,-.3126,0;-5.2277,1.2459,0;2.6938,1.3168,0;-6.0349,.6558,0;-6.8453,1.2443,0;-6.5383,2.1976,0;3.2476,-3.8742,0;1.8815,-4.2394,0;2.3819,-3.3738,0;-1.982,.112,0;4.2859,-.4977,0;4.2858,.5023,0;5.2858,.5023,0;-2.4511,1.8331,0;-3.9457,2.8972,0;-5.5338,2.1983,0;3.2858,.5022,0;-2.3661,3.615,0;.8669,-2.4979,0;3.0028,-1.2637,0;-4.2766,.9367,0;1.8674,-1.4985,0;-.1326,-1.4973,0;2.7471,-4.7399,0;5.2857,1.5023,0;5.2859,-.4977,0;6.2858,.5024,0;-.9719,2.4981,0;.8674,-1.4979,0;-4.9707,5.1889,0;-5.8526,3.9763,0;-3.4789,5.0379,0;.868,2.0137,0;-.4327,-.2506,0;2.4905,1.7736,0;3.1268,1.5668,0;-6.3691,.2838,0;-5.6996,.2849,0;-7.3025,1.4468,0;-7.0948,.811,0;-6.4867,2.695,0;-7.0276,2.3006,0;3.4978,-3.4413,0;3.6805,-4.1244,0;1.6312,-4.6723,0;1.4486,-3.9892,0;2.6322,-2.9409,0;-1.4924,.0103,0;-2.4715,.2137,0;-2.0837,-.3775,0;4.7859,-.4977,0;4.2859,-.9977,0;3.7859,-.4978,0;4.2858,1.0023,0;-2.0741,4.0208,0;.4337,-2.7477,0;

Duplicates CHEMBL5191432

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191432.sdf

Formula	C₂₇H₂₇F₃N₆O₅S₂
MW	636.67
InChIKey	NHOGIGRHHZKFTF-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.74
logP	5.5152
PSA	170.45
MR	158.84
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.32332
PM7_Total_Energy_ev	-8023.58045
PM7_Electronic_Energy_ev	-75510.75338
PM7_Dipole_Debye	11.08981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	551
PM7_COSMO_Volue_cubic_ang	684.9
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.3680152661442855
OPENEYE_Name	6-[4-methyl-2-[[6-(2-oxopyrrolidin-1-yl)-2-pyridyl]amino]thiazol-5-yl]-~{N}-(oxetan-3-yl)-3-oxo-2-[(1~{S})-2,2,2-trifluoro-1-methyl-ethyl]isoindoline-4-sulfonamide
SMILES	c1cc(nc(c1)Nc2nc(c(s2)c3cc4c(c(c3)S(=O)(=O)NC5COC5)C(=O)N(C4)C(C)C(F)(F)F)C)N6C(=O)CCC6
Canonical_SMILES	Cc1nc(sc1c1cc2CN(C(=O)c2c(c1)S(=O)(=O)NC1COC1)[C@H](C(F)(F)F)C)Nc1cccc(n1)N1CCCC1=O
InChI	1/C27H27F3N6O5S2/c1-14-24(42-26(31-14)33-20-5-3-6-21(32-20)35-8-4-7-22(35)37)16-9-17-11-36(15(2)27(28,29)30)25(38)23(17)19(10-16)43(39,40)34-18-12-41-13-18/h3,5-6,9-10,15,18,34H,4,7-8,11-13H2,1-2H3,(H,31,32,33)/f/h33H
InChI_3D	1S/C27H27F3N6O5S2/c1-14-24(42-26(31-14)33-20-5-3-6-21(32-20)35-8-4-7-22(35)37)16-9-17-11-36(15(2)27(28,29)30)25(38)23(17)19(10-16)43(39,40)34-18-12-41-13-18/h3,5-6,9-10,15,18,34H,4,7-8,11-13H2,1-2H3,(H,31,32,33)/t15-/m0/s1
AuxInfo	1/1/N:24,25,1,19,3,2,18,20,4,5,17,21,22,11,26,6,8,23,9,13,12,16,7,10,15,14,27,39,40,41,28,29,32,33,30,31,35,34,36,37,38,42,43/E:(12,13)(28,29,30)(39,40)/F:m/E:m/CRV:43.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;;s4d7;d5s7;s6;d10;s2;d3;;s7;;s8;s16;s18;s19;;;s21s22;s11;;s25;s26;s11d14;d12s13;s12s16s20;s15s17s26;s13s14;s23;d15;d16;;;s21s22;s27;s27;s27;s10s14;s9s33d36d37;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s32;s33;/rC:-4.7665,4.7325,0;-5.3553,3.9242,0;-3.7715,4.6325,0;.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-.8675,1.5033,0;-1.7786,1.0911,0;-4.9449,3.0065,0;-3.3611,3.7149,0;-1.9552,2.7033,0;2.6938,-.3126,0;-5.2277,1.2459,0;2.6938,1.3168,0;-6.0349,.6558,0;-6.8453,1.2443,0;-6.5383,2.1976,0;3.2476,-3.8742,0;1.8815,-4.2394,0;2.3819,-3.3738,0;-1.982,.112,0;4.2859,-.4977,0;4.2858,.5023,0;5.2858,.5023,0;-2.4511,1.8331,0;-3.9457,2.8972,0;-5.5338,2.1983,0;3.2858,.5022,0;-2.3661,3.615,0;.8669,-2.4979,0;3.0028,-1.2637,0;-4.2766,.9367,0;1.8674,-1.4985,0;-.1326,-1.4973,0;2.7471,-4.7399,0;5.2857,1.5023,0;5.2859,-.4977,0;6.2858,.5024,0;-.9719,2.4981,0;.8674,-1.4979,0;-4.9707,5.1889,0;-5.8526,3.9763,0;-3.4789,5.0379,0;.868,2.0137,0;-.4327,-.2506,0;2.4905,1.7736,0;3.1268,1.5668,0;-6.3691,.2838,0;-5.6996,.2849,0;-7.3025,1.4468,0;-7.0948,.811,0;-6.4867,2.695,0;-7.0276,2.3006,0;3.4978,-3.4413,0;3.6805,-4.1244,0;1.6312,-4.6723,0;1.4486,-3.9892,0;2.6322,-2.9409,0;-1.4924,.0103,0;-2.4715,.2137,0;-2.0837,-.3775,0;4.7859,-.4977,0;4.2859,-.9977,0;3.7859,-.4978,0;4.2858,1.0023,0;-2.0741,4.0208,0;.4337,-2.7477,0;
Duplicates	CHEMBL5191432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191432.sdf