CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198191_p0 (2541104)

Formula C₃₃H₃₆ClF₃N₆O₂S

MW 673.2

InChIKey BRZJAJNACODCON-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.79

logP 6.3721

PSA 108.52

MR 186.772

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.50735

PM7_Total_Energy_ev -8085.59531

PM7_Electronic_Energy_ev -84717.27139

PM7_Dipole_Debye 1.89345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 577.07

PM7_COSMO_Volue_cubic_ang 776.8

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 3.203119434416366

OPENEYE_Name (6~{S})-~{N}-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]-6-cyclopropyl-2-[[3-[[(1~{R},4~{S})-4-methyl-1,4-diazepan-1-yl]methyl]benzoyl]amino]-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-3-carboxamide

SMILES c1cc(cc(c1)CN2CCCN(CC2)C)C(=O)Nc3c(c4c(s3)CN(CC4)C5CC5)C(=O)NN=Cc6ccc(c(c6)C(F)(F)F)Cl

Canonical_SMILES CN1CCCN(CC1)Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCN(C2)C1CC1

InChI 1/C33H36ClF3N6O2S/c1-41-11-3-12-42(15-14-41)19-22-4-2-5-23(16-22)30(44)39-32-29(25-10-13-43(24-7-8-24)20-28(25)46-32)31(45)40-38-18-21-6-9-27(34)26(17-21)33(35,36)37/h2,4-6,9,16-18,24H,3,7-8,10-15,19-20H2,1H3,(H,39,44)(H,40,45)/f/h39-40H

InChI_3D 1S/C33H36ClF3N6O2S/c1-41-11-3-12-42(15-14-41)19-22-4-2-5-23(16-22)30(44)39-32-29(25-10-13-43(24-7-8-24)20-28(25)46-32)31(45)40-38-18-21-6-9-27(34)26(17-21)33(35,36)37/h2,4-6,9,16-18,24H,3,7-8,10-15,19-20H2,1H3,(H,39,44)(H,40,45)/b38-18+

AuxInfo 1/1/N:31,1,24,4,2,3,22,23,5,20,26,27,25,28,29,7,6,17,32,21,8,12,9,30,11,13,14,15,10,18,19,16,33,46,42,43,44,34,38,39,36,37,35,40,41,45/E:(7,8)(35,36,37)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;d4s7;s6;s5d13;d11;d10;s8;s9;s10;s11;s15;;s22;;s20;s24;s24;;s28;s22s23;;s12;s13;w17;s21s25s30;s26s28s31;s27s29s32;s16s18;s19s34;d18;d19;s33;s33;s33;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s38;s39;/rC:7.287,2.2382,0;6.287,2.2338,0;1.611,-5.3931,0;7.7909,1.3685,0;1.9216,-6.3491,0;3.2611,-4.8571,0;6.2897,.4987,0;2.2824,-4.6519,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;7.2948,.4943,0;3.5717,-5.8131,0;2.9035,-6.564,0;1.736,1.0058,0;3.2858,.5023,0;1.9734,-3.7009,0;4.7857,1.3684,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;-1.1789,2.819,0;-2.1633,2.6428,0;8.032,-3.0209,0;;8.9699,-3.3872,0;7.731,-2.0641,0;9.9859,-1.8928,0;9.3,-1.1564,0;-1.5181,1.8763,0;10.6628,-3.4522,0;7.7961,-.371,0;4.5505,-6.0182,0;2.6426,-2.9578,0;0,1.0058,0;9.8367,-2.8885,0;8.2974,-1.2363,0;4.2858,.5024,0;2.3336,-2.0067,0;4.2857,2.2344,0;3.9809,-1.4715,0;4.3454,-6.9969,0;4.7555,-5.0394,0;5.5292,-6.2232,0;2.6938,1.3169,0;3.2125,-7.515,0;7.5357,2.672,0;6.0363,2.6665,0;1.1221,-5.2884,0;8.2909,1.3707,0;1.5859,-6.7197,0;3.5952,-4.485,0;6.039,.066,0;1.4843,-3.5969,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-1.1804,3.319,0;-.6862,2.7338,0;-2.5958,2.392,0;-2.3353,3.1123,0;7.959,-3.5156,0;7.5336,-3.0604,0;-.1701,-.4702,0;-.4925,.0863,0;9.3098,-3.7539,0;8.6885,-3.8005,0;7.2987,-2.3154,0;7.3906,-1.6978,0;10.2669,-1.4792,0;10.4515,-2.0749,0;9.1509,-.6791,0;9.7324,-.9051,0;-1.8387,1.4926,0;10.9446,-3.0391,0;11.0758,-3.734,0;10.3809,-3.8652,0;8.2287,-.1203,0;7.3635,-.6216,0;4.5358,.0694,0;1.8445,-1.9027,0;

Duplicates CHEMBL5198191_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p0.sdf

Formula	C₃₃H₃₆ClF₃N₆O₂S
MW	673.2
InChIKey	BRZJAJNACODCON-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.79
logP	6.3721
PSA	108.52
MR	186.772
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.50735
PM7_Total_Energy_ev	-8085.59531
PM7_Electronic_Energy_ev	-84717.27139
PM7_Dipole_Debye	1.89345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	577.07
PM7_COSMO_Volue_cubic_ang	776.8
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	3.203119434416366
OPENEYE_Name	(6~{S})-~{N}-[(~{E})-[4-chloro-3-(trifluoromethyl)phenyl]methyleneamino]-6-cyclopropyl-2-[[3-[[(1~{R},4~{S})-4-methyl-1,4-diazepan-1-yl]methyl]benzoyl]amino]-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)CN2CCCN(CC2)C)C(=O)Nc3c(c4c(s3)CN(CC4)C5CC5)C(=O)NN=Cc6ccc(c(c6)C(F)(F)F)Cl
Canonical_SMILES	CN1CCCN(CC1)Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CCN(C2)C1CC1
InChI	1/C33H36ClF3N6O2S/c1-41-11-3-12-42(15-14-41)19-22-4-2-5-23(16-22)30(44)39-32-29(25-10-13-43(24-7-8-24)20-28(25)46-32)31(45)40-38-18-21-6-9-27(34)26(17-21)33(35,36)37/h2,4-6,9,16-18,24H,3,7-8,10-15,19-20H2,1H3,(H,39,44)(H,40,45)/f/h39-40H
InChI_3D	1S/C33H36ClF3N6O2S/c1-41-11-3-12-42(15-14-41)19-22-4-2-5-23(16-22)30(44)39-32-29(25-10-13-43(24-7-8-24)20-28(25)46-32)31(45)40-38-18-21-6-9-27(34)26(17-21)33(35,36)37/h2,4-6,9,16-18,24H,3,7-8,10-15,19-20H2,1H3,(H,39,44)(H,40,45)/b38-18+
AuxInfo	1/1/N:31,1,24,4,2,3,22,23,5,20,26,27,25,28,29,7,6,17,32,21,8,12,9,30,11,13,14,15,10,18,19,16,33,46,42,43,44,34,38,39,36,37,35,40,41,45/E:(7,8)(35,36,37)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;;s10;d4s7;s6;s5d13;d11;d10;s8;s9;s10;s11;s15;;s22;;s20;s24;s24;;s28;s22s23;;s12;s13;w17;s21s25s30;s26s28s31;s27s29s32;s16s18;s19s34;d18;d19;s33;s33;s33;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s38;s39;/rC:7.287,2.2382,0;6.287,2.2338,0;1.611,-5.3931,0;7.7909,1.3685,0;1.9216,-6.3491,0;3.2611,-4.8571,0;6.2897,.4987,0;2.2824,-4.6519,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;7.2948,.4943,0;3.5717,-5.8131,0;2.9035,-6.564,0;1.736,1.0058,0;3.2858,.5023,0;1.9734,-3.7009,0;4.7857,1.3684,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;-1.1789,2.819,0;-2.1633,2.6428,0;8.032,-3.0209,0;;8.9699,-3.3872,0;7.731,-2.0641,0;9.9859,-1.8928,0;9.3,-1.1564,0;-1.5181,1.8763,0;10.6628,-3.4522,0;7.7961,-.371,0;4.5505,-6.0182,0;2.6426,-2.9578,0;0,1.0058,0;9.8367,-2.8885,0;8.2974,-1.2363,0;4.2858,.5024,0;2.3336,-2.0067,0;4.2857,2.2344,0;3.9809,-1.4715,0;4.3454,-6.9969,0;4.7555,-5.0394,0;5.5292,-6.2232,0;2.6938,1.3169,0;3.2125,-7.515,0;7.5357,2.672,0;6.0363,2.6665,0;1.1221,-5.2884,0;8.2909,1.3707,0;1.5859,-6.7197,0;3.5952,-4.485,0;6.039,.066,0;1.4843,-3.5969,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-1.1804,3.319,0;-.6862,2.7338,0;-2.5958,2.392,0;-2.3353,3.1123,0;7.959,-3.5156,0;7.5336,-3.0604,0;-.1701,-.4702,0;-.4925,.0863,0;9.3098,-3.7539,0;8.6885,-3.8005,0;7.2987,-2.3154,0;7.3906,-1.6978,0;10.2669,-1.4792,0;10.4515,-2.0749,0;9.1509,-.6791,0;9.7324,-.9051,0;-1.8387,1.4926,0;10.9446,-3.0391,0;11.0758,-3.734,0;10.3809,-3.8652,0;8.2287,-.1203,0;7.3635,-.6216,0;4.5358,.0694,0;1.8445,-1.9027,0;
Duplicates	CHEMBL5198191_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p0.sdf