CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198191_p7 (2541105)

Formula C₃₃H₃₈ClF₃N₆O₂S

MW 675.21

InChIKey BRZJAJNACODCON-SXZNYWRUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 84

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.79

logP 6.8005

PSA 110.92

MR 188.698

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.35958

PM7_Total_Energy_ev -8098.97866

PM7_Electronic_Energy_ev -85455.62959

PM7_Dipole_Debye 22.95558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.451

PM7_LUMO_Energy_ev -5.886

PM7_COSMO_Area_square_ang 583.07

PM7_COSMO_Volue_cubic_ang 789.95

PM7_Electron_Affinity_ev 5.886

PM7_Ionization_Energy_ev 13.451

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -9.6685

PM7_Electronigativity_ev 9.6685

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 12.356892564441507

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-ium-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

SMILES c1cc(cc(c1)C[NH+]2CCCN(CC2)C)C(=O)Nc3c(c4c(s3)C[NH+](CC4)C5CC5)C(=O)NN=Cc6ccc(c(c6)C(F)(F)F)Cl

Canonical_SMILES CN1CCC[N@@H+](CC1)Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CC[N@@H+](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)/p+2/fC33H38ClF3N6O2S/h39-40,42-43H/q+2

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)/p+2/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:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+NNOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s37;/rC:7.2871,.4989,0;6.2871,.5032,0;6.5558,-3.7868,0;7.7909,1.3687,0;6.8663,-4.7428,0;4.9056,-4.3228,0;6.2896,2.2383,0;5.577,-3.5816,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;7.2947,2.2428,0;5.2162,-5.2788,0;6.1981,-5.4937,0;1.736,1.0058,0;3.2858,.5023,0;5.268,-2.6306,0;4.7857,1.3684,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;-2.068,1.6391,0;-2.7096,.872,0;7.3539,5.8536,0;;7.8597,6.7242,0;7.7143,4.9174,0;9.5853,6.1876,0;9.5072,5.1844,0;-1.7228,.6985,0;9.1438,7.8293,0;7.7959,3.1082,0;4.5449,-6.02,0;4.2899,-2.4226,0;0,1.0058,0;8.8484,6.8739,0;8.673,4.6225,0;4.2858,.5024,0;3.9809,-1.4715,0;4.2857,2.2344,0;2.3336,-2.0067,0;5.286,-6.6913,0;3.8037,-5.3486,0;3.8735,-6.7611,0;2.6938,1.3169,0;6.5071,-6.4447,0;7.5359,.0652,0;6.0365,.0705,0;6.8898,-3.4147,0;8.2909,1.3665,0;7.3557,-4.8453,0;4.4167,-4.2181,0;6.0389,2.6709,0;5.6026,-2.259,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-2.3902,2.0214,0;-1.6356,1.8901,0;-2.8802,.402,0;-3.1429,1.1214,0;6.9888,6.1951,0;6.9393,5.5741,0;-.1701,-.4702,0;-.4925,.0863,0;7.8973,7.2228,0;7.3821,6.8723,0;7.2196,4.8449,0;7.6761,4.4189,0;10.0627,6.0391,0;9.8362,6.6201,0;9.6877,4.7181,0;10.0019,5.257,0;-1.7222,.1985,0;9.6215,7.6816,0;8.6661,7.9769,0;9.2914,8.307,0;8.2286,2.8576,0;7.3632,3.3588,0;4.5358,.0694,0;4.3155,-1.1,0;-.1729,1.475,0;9.0383,4.2811,0;

Duplicates CHEMBL5198191_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p7.sdf

Formula	C₃₃H₃₈ClF₃N₆O₂S
MW	675.21
InChIKey	BRZJAJNACODCON-SXZNYWRUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	84
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.79
logP	6.8005
PSA	110.92
MR	188.698
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.35958
PM7_Total_Energy_ev	-8098.97866
PM7_Electronic_Energy_ev	-85455.62959
PM7_Dipole_Debye	22.95558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.451
PM7_LUMO_Energy_ev	-5.886
PM7_COSMO_Area_square_ang	583.07
PM7_COSMO_Volue_cubic_ang	789.95
PM7_Electron_Affinity_ev	5.886
PM7_Ionization_Energy_ev	13.451
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-9.6685
PM7_Electronigativity_ev	9.6685
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	12.356892564441507
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-ium-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILES	c1cc(cc(c1)C[NH+]2CCCN(CC2)C)C(=O)Nc3c(c4c(s3)C[NH+](CC4)C5CC5)C(=O)NN=Cc6ccc(c(c6)C(F)(F)F)Cl
Canonical_SMILES	CN1CCC[N@@H+](CC1)Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)N/N=C/c1ccc(c(c1)C(F)(F)F)Cl)CC[N@@H+](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)/p+2/fC33H38ClF3N6O2S/h39-40,42-43H/q+2
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)/p+2/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:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+NNOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s37;/rC:7.2871,.4989,0;6.2871,.5032,0;6.5558,-3.7868,0;7.7909,1.3687,0;6.8663,-4.7428,0;4.9056,-4.3228,0;6.2896,2.2383,0;5.577,-3.5816,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;7.2947,2.2428,0;5.2162,-5.2788,0;6.1981,-5.4937,0;1.736,1.0058,0;3.2858,.5023,0;5.268,-2.6306,0;4.7857,1.3684,0;3.0028,-1.2636,0;.868,-.4978,0;.868,1.5138,0;-2.068,1.6391,0;-2.7096,.872,0;7.3539,5.8536,0;;7.8597,6.7242,0;7.7143,4.9174,0;9.5853,6.1876,0;9.5072,5.1844,0;-1.7228,.6985,0;9.1438,7.8293,0;7.7959,3.1082,0;4.5449,-6.02,0;4.2899,-2.4226,0;0,1.0058,0;8.8484,6.8739,0;8.673,4.6225,0;4.2858,.5024,0;3.9809,-1.4715,0;4.2857,2.2344,0;2.3336,-2.0067,0;5.286,-6.6913,0;3.8037,-5.3486,0;3.8735,-6.7611,0;2.6938,1.3169,0;6.5071,-6.4447,0;7.5359,.0652,0;6.0365,.0705,0;6.8898,-3.4147,0;8.2909,1.3665,0;7.3557,-4.8453,0;4.4167,-4.2181,0;6.0389,2.6709,0;5.6026,-2.259,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-2.3902,2.0214,0;-1.6356,1.8901,0;-2.8802,.402,0;-3.1429,1.1214,0;6.9888,6.1951,0;6.9393,5.5741,0;-.1701,-.4702,0;-.4925,.0863,0;7.8973,7.2228,0;7.3821,6.8723,0;7.2196,4.8449,0;7.6761,4.4189,0;10.0627,6.0391,0;9.8362,6.6201,0;9.6877,4.7181,0;10.0019,5.257,0;-1.7222,.1985,0;9.6215,7.6816,0;8.6661,7.9769,0;9.2914,8.307,0;8.2286,2.8576,0;7.3632,3.3588,0;4.5358,.0694,0;4.3155,-1.1,0;-.1729,1.475,0;9.0383,4.2811,0;
Duplicates	CHEMBL5198191_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198191_p7.sdf