CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190855 (2533116)

Formula C₂₁H₁₆F₃N₃O₃S

MW 447.44

InChIKey XWYZKOYPUHEFPY-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.5892

PSA 107.61

MR 110.464

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.30758

PM7_Total_Energy_ev -5812.21422

PM7_Electronic_Energy_ev -43555.75201

PM7_Dipole_Debye 1.24197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -1.754

PM7_COSMO_Area_square_ang 416.87

PM7_COSMO_Volue_cubic_ang 477.53

PM7_Electron_Affinity_ev 1.754

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -5.4205

PM7_Electronigativity_ev 5.4205

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 4.0067939792717855

OPENEYE_Name 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide

SMILES c1cc(cc(c1)C(F)(F)F)c2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncn2c1sc(c(c1)c1cccc(c1)C(F)(F)F)C(=O)N

InChI 1/C21H16F3N3O3S/c1-29-16-8-14-15(9-17(16)30-2)27(10-26-14)18-7-13(19(31-18)20(25)28)11-4-3-5-12(6-11)21(22,23)24/h3-10H,1-2H3,(H2,25,28)/f/h25H2

InChI_3D 1S/C21H16F3N3O3S/c1-29-16-8-14-15(9-17(16)30-2)27(10-26-14)18-7-13(19(31-18)20(25)28)11-4-3-5-12(6-11)21(22,23)24/h3-10H,1-2H3,(H2,25,28)

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,11,10,12,13,14,15,17,16,18,21,28,29,30,24,22,23,25,26,27,31/E:(22,23,24)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;s5s9;d3s4;d6;d7s12;s6;s7d14;d10;d5;s16;;;s11;d8s12;s8s13s17;s18;d18;s14s19;s15s20;s21;s21;s21;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s24;s24;/rC:2.8181,7.2461,0;3.1245,6.2942,0;1.8349,7.455,0;1.4744,5.7578,0;2.4127,3.075,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;2.4576,5.549,0;3.001,3.8855,0;1.158,6.7119,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.9544,3.5787,0;3.0028,2.2678,0;4.7624,4.1679,0;-.8639,-1.5012,0;-1.732,1.0008,0;.1798,6.9197,0;2.6938,-.3126,0;2.6938,1.3168,0;5.6767,3.7628,0;4.6561,5.1622,0;-.8653,-.5012,0;-.8675,1.5033,0;.3876,7.8979,0;-.028,5.9415,0;-.7984,7.1275,0;3.9552,2.5741,0;3.1532,7.6172,0;3.6136,6.1903,0;1.6817,7.9309,0;1.1409,5.3852,0;1.9127,3.0742,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;5.7298,3.2656,0;6.0807,4.0574,0;

Duplicates CHEMBL5190855

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190855.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190855.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190855.sdf

Formula	C₂₁H₁₆F₃N₃O₃S
MW	447.44
InChIKey	XWYZKOYPUHEFPY-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.5892
PSA	107.61
MR	110.464
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.30758
PM7_Total_Energy_ev	-5812.21422
PM7_Electronic_Energy_ev	-43555.75201
PM7_Dipole_Debye	1.24197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-1.754
PM7_COSMO_Area_square_ang	416.87
PM7_COSMO_Volue_cubic_ang	477.53
PM7_Electron_Affinity_ev	1.754
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-5.4205
PM7_Electronigativity_ev	5.4205
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	4.0067939792717855
OPENEYE_Name	5-(5,6-dimethoxybenzimidazol-1-yl)-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILES	c1cc(cc(c1)C(F)(F)F)c2cc(sc2C(=O)N)n3cnc4c3cc(c(c4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncn2c1sc(c(c1)c1cccc(c1)C(F)(F)F)C(=O)N
InChI	1/C21H16F3N3O3S/c1-29-16-8-14-15(9-17(16)30-2)27(10-26-14)18-7-13(19(31-18)20(25)28)11-4-3-5-12(6-11)21(22,23)24/h3-10H,1-2H3,(H2,25,28)/f/h25H2
InChI_3D	1S/C21H16F3N3O3S/c1-29-16-8-14-15(9-17(16)30-2)27(10-26-14)18-7-13(19(31-18)20(25)28)11-4-3-5-12(6-11)21(22,23)24/h3-10H,1-2H3,(H2,25,28)
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,11,10,12,13,14,15,17,16,18,21,28,29,30,24,22,23,25,26,27,31/E:(22,23,24)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2d4;s5s9;d3s4;d6;d7s12;s6;s7d14;d10;d5;s16;;;s11;d8s12;s8s13s17;s18;d18;s14s19;s15s20;s21;s21;s21;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s24;s24;/rC:2.8181,7.2461,0;3.1245,6.2942,0;1.8349,7.455,0;1.4744,5.7578,0;2.4127,3.075,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;2.4576,5.549,0;3.001,3.8855,0;1.158,6.7119,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;3.9544,3.5787,0;3.0028,2.2678,0;4.7624,4.1679,0;-.8639,-1.5012,0;-1.732,1.0008,0;.1798,6.9197,0;2.6938,-.3126,0;2.6938,1.3168,0;5.6767,3.7628,0;4.6561,5.1622,0;-.8653,-.5012,0;-.8675,1.5033,0;.3876,7.8979,0;-.028,5.9415,0;-.7984,7.1275,0;3.9552,2.5741,0;3.1532,7.6172,0;3.6136,6.1903,0;1.6817,7.9309,0;1.1409,5.3852,0;1.9127,3.0742,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;5.7298,3.2656,0;6.0807,4.0574,0;
Duplicates	CHEMBL5190855
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190855.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190855.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190855.sdf