CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100201_m2 (221)

Formula C₃₃H₂₁FN₃O₅S₂

MW 622.67

InChIKey WSTGIXIJIWZIHP-HSCDWOKKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 66

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.62

logP 7.6846

PSA 144.94

MR 165.213

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.6134

PM7_Total_Energy_ev -7191.35545

PM7_Electronic_Energy_ev -68751.7392

PM7_Dipole_Debye 13.15851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.387

PM7_LUMO_Energy_ev 0.699

PM7_COSMO_Area_square_ang 552.31

PM7_COSMO_Volue_cubic_ang 672.21

PM7_Electron_Affinity_ev -0.699

PM7_Ionization_Energy_ev 6.387

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -2.844

PM7_Electronigativity_ev 2.844

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 1.1414530059271804

OPENEYE_Name 2-[6-(4-fluorophenyl)-3-[(3~{R})-3-(3-pyridyl)-1,3-dihydropyrrolo[1,2-c]thiazole-7-carbonyl]indole-1-carbonyl]benzenesulfonate

SMILES c1ccc(c(c1)C(=O)n2cc(c3c2cc(cc3)c4ccc(cc4)F)C(=O)c5ccn6c5CSC6c7cccnc7)S(=O)(=O)[O-]

Canonical_SMILES Fc1ccc(cc1)c1ccc2c(c1)n(cc2C(=O)c1ccn2c1CS[C@@H]2c1cccnc1)C(=O)c1ccccc1S(=O)(=O)O

InChI 1/C33H22FN3O5S2/c34-23-10-7-20(8-11-23)21-9-12-24-27(18-37(28(24)16-21)32(39)26-5-1-2-6-30(26)44(40,41)42)31(38)25-13-15-36-29(25)19-43-33(36)22-4-3-14-35-17-22/h1-18,33H,19H2,(H,40,41,42)/p-1/fC33H21FN3O5S2/q-1

InChI_3D 1S/C33H22FN3O5S2/c34-23-10-7-20(8-11-23)21-9-12-24-27(18-37(28(24)16-21)32(39)26-5-1-2-6-30(26)44(40,41)42)31(38)25-13-15-36-29(25)19-43-33(36)22-4-3-14-35-17-22/h1-18,33H,19H2,(H,40,41,42)/t33-/m1/s1

AuxInfo 1/1/N:1,2,3,9,8,12,6,7,5,10,11,4,13,15,17,14,16,18,32,20,21,25,27,19,23,22,24,26,29,28,30,31,33,42,34,36,35,38,39,37,40,41,43,44/E:(7,8)(10,11)(40,41,42)/F:m/E:m/CRV:44.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OOOOFSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;;s1;d3;d6;s7;s2;;;s3;;d13;;s4;s6d7;s5d14s20;d8;s13;d18s19;s9d16;s14d19;s10d11;d12s22;d23;s23s24;s22;s29;s25;d15s16;s18s26s31;s17s29s33;;d30;d31;;;s27;s32s33;s28s37d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s32;s32;s33;/rC:6.3632,2.0907,0;6.6777,3.04,0;7.9718,-4.709,0;.868,-.4978,0;;-1.7306,.9982,0;-.8676,2.5033,0;5.385,1.8828,0;7.3794,-3.9032,0;-2.6026,1.4982,0;-1.7396,3.0033,0;6.0073,3.789,0;4.7242,-.8023,0;.868,1.5138,0;7.5654,-5.6284,0;5.9785,-4.927,0;5.5902,-1.3024,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;4.7146,2.6318,0;3.9809,-1.4715,0;2.6938,-.3125,0;6.3848,-4.0076,0;1.736,1.0058,0;-2.6115,2.5033,0;5.0223,3.5887,0;4.3876,-2.3851,0;3.0028,-1.2636,0;3.0028,2.268,0;4.178,-3.3684,0;5.796,-3.1993,0;6.5667,-5.742,0;2.6938,1.3169,0;5.3821,-2.2807,0;3.6884,5.0789,0;2.3336,-2.0067,0;2.3337,3.0111,0;5.1005,5.0007,0;3.6103,3.6669,0;-3.479,3.0007,0;5.0486,-3.8718,0;4.3554,4.3338,0;6.6966,1.7182,0;7.1673,3.1418,0;8.4688,-4.6546,0;.8677,-.9978,0;-.4327,-.2506,0;-1.7284,.4982,0;-.4349,2.7539,0;5.2298,1.4075,0;7.5815,-3.4459,0;-3.0341,1.2456,0;-1.7396,3.5033,0;6.1646,4.2636,0;4.6719,-.305,0;.868,2.0138,0;7.8616,-6.0312,0;5.4812,-4.9791,0;6.047,-1.0991,0;3.7858,.5023,0;3.9744,-3.8251,0;3.7026,-3.2137,0;6.2283,-2.9481,0;

Duplicates CHEMBL100201_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100201_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100201_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100201_m2.sdf

Formula	C₃₃H₂₁FN₃O₅S₂
MW	622.67
InChIKey	WSTGIXIJIWZIHP-HSCDWOKKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	66
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.62
logP	7.6846
PSA	144.94
MR	165.213
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.6134
PM7_Total_Energy_ev	-7191.35545
PM7_Electronic_Energy_ev	-68751.7392
PM7_Dipole_Debye	13.15851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.387
PM7_LUMO_Energy_ev	0.699
PM7_COSMO_Area_square_ang	552.31
PM7_COSMO_Volue_cubic_ang	672.21
PM7_Electron_Affinity_ev	-0.699
PM7_Ionization_Energy_ev	6.387
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-2.844
PM7_Electronigativity_ev	2.844
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	1.1414530059271804
OPENEYE_Name	2-[6-(4-fluorophenyl)-3-[(3~{R})-3-(3-pyridyl)-1,3-dihydropyrrolo[1,2-c]thiazole-7-carbonyl]indole-1-carbonyl]benzenesulfonate
SMILES	c1ccc(c(c1)C(=O)n2cc(c3c2cc(cc3)c4ccc(cc4)F)C(=O)c5ccn6c5CSC6c7cccnc7)S(=O)(=O)[O-]
Canonical_SMILES	Fc1ccc(cc1)c1ccc2c(c1)n(cc2C(=O)c1ccn2c1CS[C@@H]2c1cccnc1)C(=O)c1ccccc1S(=O)(=O)O
InChI	1/C33H22FN3O5S2/c34-23-10-7-20(8-11-23)21-9-12-24-27(18-37(28(24)16-21)32(39)26-5-1-2-6-30(26)44(40,41)42)31(38)25-13-15-36-29(25)19-43-33(36)22-4-3-14-35-17-22/h1-18,33H,19H2,(H,40,41,42)/p-1/fC33H21FN3O5S2/q-1
InChI_3D	1S/C33H22FN3O5S2/c34-23-10-7-20(8-11-23)21-9-12-24-27(18-37(28(24)16-21)32(39)26-5-1-2-6-30(26)44(40,41)42)31(38)25-13-15-36-29(25)19-43-33(36)22-4-3-14-35-17-22/h1-18,33H,19H2,(H,40,41,42)/t33-/m1/s1
AuxInfo	1/1/N:1,2,3,9,8,12,6,7,5,10,11,4,13,15,17,14,16,18,32,20,21,25,27,19,23,22,24,26,29,28,30,31,33,42,34,36,35,38,39,37,40,41,43,44/E:(7,8)(10,11)(40,41,42)/F:m/E:m/CRV:44.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OOOOFSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;;s1;d3;d6;s7;s2;;;s3;;d13;;s4;s6d7;s5d14s20;d8;s13;d18s19;s9d16;s14d19;s10d11;d12s22;d23;s23s24;s22;s29;s25;d15s16;s18s26s31;s17s29s33;;d30;d31;;;s27;s32s33;s28s37d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s32;s32;s33;/rC:6.3632,2.0907,0;6.6777,3.04,0;7.9718,-4.709,0;.868,-.4978,0;;-1.7306,.9982,0;-.8676,2.5033,0;5.385,1.8828,0;7.3794,-3.9032,0;-2.6026,1.4982,0;-1.7396,3.0033,0;6.0073,3.789,0;4.7242,-.8023,0;.868,1.5138,0;7.5654,-5.6284,0;5.9785,-4.927,0;5.5902,-1.3024,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;4.7146,2.6318,0;3.9809,-1.4715,0;2.6938,-.3125,0;6.3848,-4.0076,0;1.736,1.0058,0;-2.6115,2.5033,0;5.0223,3.5887,0;4.3876,-2.3851,0;3.0028,-1.2636,0;3.0028,2.268,0;4.178,-3.3684,0;5.796,-3.1993,0;6.5667,-5.742,0;2.6938,1.3169,0;5.3821,-2.2807,0;3.6884,5.0789,0;2.3336,-2.0067,0;2.3337,3.0111,0;5.1005,5.0007,0;3.6103,3.6669,0;-3.479,3.0007,0;5.0486,-3.8718,0;4.3554,4.3338,0;6.6966,1.7182,0;7.1673,3.1418,0;8.4688,-4.6546,0;.8677,-.9978,0;-.4327,-.2506,0;-1.7284,.4982,0;-.4349,2.7539,0;5.2298,1.4075,0;7.5815,-3.4459,0;-3.0341,1.2456,0;-1.7396,3.5033,0;6.1646,4.2636,0;4.6719,-.305,0;.868,2.0138,0;7.8616,-6.0312,0;5.4812,-4.9791,0;6.047,-1.0991,0;3.7858,.5023,0;3.9744,-3.8251,0;3.7026,-3.2137,0;6.2283,-2.9481,0;
Duplicates	CHEMBL100201_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100201_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100201_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100201_m2.sdf