CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189574_s0_p0 (2531666)

Formula C₃₅H₃₃F₃N₆O₃S

MW 674.74

InChIKey PPUARJAODGRSLP-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.83

logP 5.4075

PSA 134.73

MR 183.052

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.78384

PM7_Total_Energy_ev -8318.24677

PM7_Electronic_Energy_ev -79506.16606

PM7_Dipole_Debye 4.06633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 644.59

PM7_COSMO_Volue_cubic_ang 758.57

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 3.056748285496571

OPENEYE_Name (2~{S})-2-(6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-4-ium-2-id-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-~{N}-thiazol-2-yl-acetamide

SMILES C(#Cc1cc2c(c(c1)C(F)(F)F)CN(C2=O)C(c3c4[n+](c[n-]3)CCC4)C(=O)Nc5nccs5)c6ccc(cc6)CN7CCC(CC7)CO

Canonical_SMILES OC[C@@H]1CCN(CC1)Cc1ccc(cc1)C#Cc1cc2C(=O)N(Cc2c(c1)C(F)(F)F)[C@@H](c1[nH]cn2c1CCC2)C(=O)Nc1nccs1

InChI 1/C35H33F3N6O3S/c36-35(37,38)28-17-25(8-5-22-3-6-23(7-4-22)18-42-13-9-24(20-45)10-14-42)16-26-27(28)19-44(33(26)47)31(32(46)41-34-39-11-15-48-34)30-29-2-1-12-43(29)21-40-30/h3-4,6-7,11,15-17,21,24,31,45H,1-2,9-10,12-14,18-20H2,(H,39,41,46)/f/h41H

InChI_3D 1S/C35H34F3N6O3S/c36-35(37,38)28-17-25(8-5-22-3-6-23(7-4-22)18-42-13-9-24(20-45)10-14-42)16-26-27(28)19-44(33(26)47)31(32(46)41-34-39-11-15-48-34)30-29-2-1-12-43(29)21-40-30/h3-4,6-7,11,15-17,21,24,31,40,45H,1-2,9-10,12-14,18-20H2,(H,39,41,46)/t31-/m0/s1

AuxInfo 1/5/N:25,24,3,4,1,5,6,2,26,27,9,28,29,30,10,7,8,32,23,33,11,12,16,31,13,14,15,17,18,19,34,22,21,20,35,45,46,47,37,36,41,40,38,39,44,43,42,48/E:(3,4)(6,7)(9,10)(13,14)(36,37,38)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;d9;;s1s3d4;s2d7s8;s7;d14;s5d6;d8s15;;d18;;s14;;s15;s18;s24;;;s25;s26;s27;s26s27;s16;s31;s19s22;s17;s11s19;s9d20;d11s18s28;s21s23s34;s29s30s32;s20s22;d21;d22;s33;s35;s35;s35;s10s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s34;s41;s44;/rC:-1.7306,-2.0082,0;-.8653,-1.507,0;-2.5917,-3.5095,0;-3.4613,-2.0081,0;-3.4615,-4.0133,0;-4.3311,-2.5119,0;.868,-1.5037,0;;6.4036,-4.5457,0;5.4036,-4.5445,0;8.3247,-1.0032,0;-2.596,-2.5094,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.3356,-3.5171,0;.868,.5079,0;7.3735,.3058,0;6.7858,-.5034,0;5.902,-3.0034,0;2.6938,-1.3184,0;5.0359,-1.5035,0;2.6938,.311,0;7.3785,1.3115,0;8.3363,1.6175,0;-7.8102,-4.5271,0;-6.9406,-6.0285,0;8.9234,.8009,0;-6.9404,-4.0233,0;-6.0708,-5.5246,0;-7.8059,-5.5271,0;-5.2009,-4.0183,0;-8.4037,-7.1719,0;5.0358,-.5035,0;.868,2.2579,0;7.3735,-1.3124,0;6.7118,-3.5929,0;8.3246,-.0032,0;3.2858,-.5036,0;-6.0663,-4.5195,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;-8.7453,-8.1117,0;-.132,2.2579,0;1.868,2.2579,0;.868,3.2579,0;5.09,-3.5947,0;-2.1579,-3.7582,0;-3.4612,-1.5081,0;-3.4593,-4.5133,0;-4.7637,-2.2613,0;.8677,-2.0037,0;-.4337,.2487,0;6.6976,-4.9502,0;5.1104,-4.9495,0;8.7292,-1.297,0;2.4905,.7678,0;3.1268,.561,0;7.2769,1.801,0;6.8809,1.2617,0;8.7706,1.8653,0;8.1352,2.0753,0;-8.3023,-4.6156,0;-7.9823,-4.0577,0;-6.6191,-6.4113,0;-7.2622,-6.4113,0;9.2917,.4628,0;9.2974,1.1327,0;-7.2631,-3.6414,0;-6.621,-3.6386,0;-5.5782,-5.4391,0;-5.9,-5.9946,0;-8.2985,-5.4415,0;-4.9503,-4.451,0;-5.4515,-3.5856,0;-7.9338,-7.3427,0;-8.8737,-7.0011,0;5.0358,-.0035,0;6.3349,-1.7534,0;-8.4238,-8.4946,0;

Duplicates CHEMBL5189574_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189574_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189574_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189574_s0_p0.sdf

Formula	C₃₅H₃₃F₃N₆O₃S
MW	674.74
InChIKey	PPUARJAODGRSLP-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.83
logP	5.4075
PSA	134.73
MR	183.052
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.78384
PM7_Total_Energy_ev	-8318.24677
PM7_Electronic_Energy_ev	-79506.16606
PM7_Dipole_Debye	4.06633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	644.59
PM7_COSMO_Volue_cubic_ang	758.57
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	3.056748285496571
OPENEYE_Name	(2~{S})-2-(6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-4-ium-2-id-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-~{N}-thiazol-2-yl-acetamide
SMILES	C(#Cc1cc2c(c(c1)C(F)(F)F)CN(C2=O)C(c3c4[n+](c[n-]3)CCC4)C(=O)Nc5nccs5)c6ccc(cc6)CN7CCC(CC7)CO
Canonical_SMILES	OC[C@@H]1CCN(CC1)Cc1ccc(cc1)C#Cc1cc2C(=O)N(Cc2c(c1)C(F)(F)F)[C@@H](c1[nH]cn2c1CCC2)C(=O)Nc1nccs1
InChI	1/C35H33F3N6O3S/c36-35(37,38)28-17-25(8-5-22-3-6-23(7-4-22)18-42-13-9-24(20-45)10-14-42)16-26-27(28)19-44(33(26)47)31(32(46)41-34-39-11-15-48-34)30-29-2-1-12-43(29)21-40-30/h3-4,6-7,11,15-17,21,24,31,45H,1-2,9-10,12-14,18-20H2,(H,39,41,46)/f/h41H
InChI_3D	1S/C35H34F3N6O3S/c36-35(37,38)28-17-25(8-5-22-3-6-23(7-4-22)18-42-13-9-24(20-45)10-14-42)16-26-27(28)19-44(33(26)47)31(32(46)41-34-39-11-15-48-34)30-29-2-1-12-43(29)21-40-30/h3-4,6-7,11,15-17,21,24,31,40,45H,1-2,9-10,12-14,18-20H2,(H,39,41,46)/t31-/m0/s1
AuxInfo	1/5/N:25,24,3,4,1,5,6,2,26,27,9,28,29,30,10,7,8,32,23,33,11,12,16,31,13,14,15,17,18,19,34,22,21,20,35,45,46,47,37,36,41,40,38,39,44,43,42,48/E:(3,4)(6,7)(9,10)(13,14)(36,37,38)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;d9;;s1s3d4;s2d7s8;s7;d14;s5d6;d8s15;;d18;;s14;;s15;s18;s24;;;s25;s26;s27;s26s27;s16;s31;s19s22;s17;s11s19;s9d20;d11s18s28;s21s23s34;s29s30s32;s20s22;d21;d22;s33;s35;s35;s35;s10s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s33;s33;s34;s41;s44;/rC:-1.7306,-2.0082,0;-.8653,-1.507,0;-2.5917,-3.5095,0;-3.4613,-2.0081,0;-3.4615,-4.0133,0;-4.3311,-2.5119,0;.868,-1.5037,0;;6.4036,-4.5457,0;5.4036,-4.5445,0;8.3247,-1.0032,0;-2.596,-2.5094,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-4.3356,-3.5171,0;.868,.5079,0;7.3735,.3058,0;6.7858,-.5034,0;5.902,-3.0034,0;2.6938,-1.3184,0;5.0359,-1.5035,0;2.6938,.311,0;7.3785,1.3115,0;8.3363,1.6175,0;-7.8102,-4.5271,0;-6.9406,-6.0285,0;8.9234,.8009,0;-6.9404,-4.0233,0;-6.0708,-5.5246,0;-7.8059,-5.5271,0;-5.2009,-4.0183,0;-8.4037,-7.1719,0;5.0358,-.5035,0;.868,2.2579,0;7.3735,-1.3124,0;6.7118,-3.5929,0;8.3246,-.0032,0;3.2858,-.5036,0;-6.0663,-4.5195,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;-8.7453,-8.1117,0;-.132,2.2579,0;1.868,2.2579,0;.868,3.2579,0;5.09,-3.5947,0;-2.1579,-3.7582,0;-3.4612,-1.5081,0;-3.4593,-4.5133,0;-4.7637,-2.2613,0;.8677,-2.0037,0;-.4337,.2487,0;6.6976,-4.9502,0;5.1104,-4.9495,0;8.7292,-1.297,0;2.4905,.7678,0;3.1268,.561,0;7.2769,1.801,0;6.8809,1.2617,0;8.7706,1.8653,0;8.1352,2.0753,0;-8.3023,-4.6156,0;-7.9823,-4.0577,0;-6.6191,-6.4113,0;-7.2622,-6.4113,0;9.2917,.4628,0;9.2974,1.1327,0;-7.2631,-3.6414,0;-6.621,-3.6386,0;-5.5782,-5.4391,0;-5.9,-5.9946,0;-8.2985,-5.4415,0;-4.9503,-4.451,0;-5.4515,-3.5856,0;-7.9338,-7.3427,0;-8.8737,-7.0011,0;5.0358,-.0035,0;6.3349,-1.7534,0;-8.4238,-8.4946,0;
Duplicates	CHEMBL5189574_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189574_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189574_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189574_s0_p0.sdf