CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199122 (2542062)

Formula C₃₃H₂₇FN₆O₄S

MW 622.67

InChIKey KSPSPBKQQQAFJU-OXWJLTIYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.3

logP 6.1559

PSA 165.61

MR 173.828

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.37249

PM7_Total_Energy_ev -7357.6577

PM7_Electronic_Energy_ev -79297.95258

PM7_Dipole_Debye 10.50905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 528.92

PM7_COSMO_Volue_cubic_ang 711.6

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 3.0678335315517

OPENEYE_Name ~{N}-[3-[5-(2-acetamido-4-pyridyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]-6-fluoro-3-hydroxy-2-[(1-oxoisoindolin-2-yl)methyl]benzamide

SMILES c1ccc2c(c1)C(=O)N(C2)Cc3c(c(ccc3O)F)C(=O)Nc4cccc(c4)c5c([nH]c(n5)SC)c6ccnc(c6)NC(=O)C

Canonical_SMILES CSc1nc(c([nH]1)c1ccnc(c1)NC(=O)C)c1cccc(c1)NC(=O)c1c(F)ccc(c1CN1Cc2c(C1=O)cccc2)O

InChI 1/C33H27FN6O4S/c1-18(41)36-27-15-20(12-13-35-27)30-29(38-33(39-30)45-2)19-7-5-8-22(14-19)37-31(43)28-24(26(42)11-10-25(28)34)17-40-16-21-6-3-4-9-23(21)32(40)44/h3-15,42H,16-17H2,1-2H3,(H,37,43)(H,38,39)(H,35,36,41)/f/h36-37,39H

InChI_3D 1S/C33H27FN6O4S/c1-18(41)36-27-15-20(12-13-35-27)30-29(38-33(39-30)45-2)19-7-5-8-22(14-19)37-31(43)28-24(26(42)11-10-25(28)34)17-40-16-21-6-3-4-9-23(21)32(40)44/h3-15,42H,16-17H2,1-2H3,(H,37,43)(H,38,39)(H,35,36,41)

AuxInfo 1/1/N:31,32,2,1,3,6,4,7,5,9,8,10,13,11,12,30,33,29,14,15,18,20,16,19,22,21,25,17,23,24,28,27,26,44,34,39,38,35,36,37,42,43,41,40,45/F:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;;;;d10;s4d11;s10d12;d5;;d6s16;s17;d7s11;s8d19;s9d17;s14;s15d23;s12;;s16;s17;;s18;s29;;s19;s13d25;s23d26;s24s26;s27s30s33;s20s28;s25s29;d27;d28;d29;s21;s22;s26s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s36;s38;s39;s43;/rC:;0,1.0058,0;3.777,-3.8391,0;4.2783,-4.7044,0;.868,-.4979,0;.868,1.5137,0;4.2808,-2.9693,0;6.787,1.3721,0;7.291,.5023,0;2.9906,-6.0969,0;5.7821,-3.839,0;3.3435,-7.7957,0;2.0064,-6.3014,0;5.2783,-4.7088,0;3.6542,-6.8451,0;1.736,-.0013,0;5.7897,-.3675,0;1.736,1.0058,0;5.2858,.5023,0;5.286,-2.9648,0;5.787,1.3677,0;6.7948,-.3719,0;5.7758,-5.5762,0;5.3676,-6.4892,0;2.3593,-8.0001,0;6.9776,-6.6652,0;2.6938,-.3126,0;5.2885,-1.2328,0;1.0703,-9.157,0;2.6938,1.3168,0;.7597,-10.1075,0;7.9916,-8.0694,0;4.2858,.5023,0;1.6858,-7.254,0;6.7712,-5.6851,0;6.1058,-7.1641,0;3.2858,.5022,0;5.7872,-2.0995,0;2.0488,-8.9507,0;3.0028,-1.2637,0;4.2885,-1.2313,0;.4024,-8.4127,0;5.2857,2.2329,0;7.2962,-1.2371,0;7.89,-7.0746,0;-.4327,-.2506,0;-.4337,1.2545,0;3.277,-3.8391,0;4.0276,-5.1371,0;.8677,-.9979,0;.868,2.0137,0;4.0302,-2.5367,0;7.0358,1.8058,0;7.791,.5045,0;3.148,-5.6224,0;6.2821,-3.8412,0;3.6769,-8.1683,0;1.6747,-5.9273,0;2.4905,1.7736,0;3.1268,1.5668,0;.2844,-9.9522,0;1.2349,-10.2628,0;.6044,-10.5828,0;7.4942,-8.1203,0;8.489,-8.0186,0;8.0424,-8.5669,0;4.2858,.0023,0;4.2858,1.0023,0;6.0507,-7.6611,0;6.2872,-2.1002,0;2.3827,-9.3228,0;4.7857,2.2322,0;

Duplicates CHEMBL5199122

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199122.sdf

Formula	C₃₃H₂₇FN₆O₄S
MW	622.67
InChIKey	KSPSPBKQQQAFJU-OXWJLTIYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.3
logP	6.1559
PSA	165.61
MR	173.828
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.37249
PM7_Total_Energy_ev	-7357.6577
PM7_Electronic_Energy_ev	-79297.95258
PM7_Dipole_Debye	10.50905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	528.92
PM7_COSMO_Volue_cubic_ang	711.6
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	3.0678335315517
OPENEYE_Name	~{N}-[3-[5-(2-acetamido-4-pyridyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]phenyl]-6-fluoro-3-hydroxy-2-[(1-oxoisoindolin-2-yl)methyl]benzamide
SMILES	c1ccc2c(c1)C(=O)N(C2)Cc3c(c(ccc3O)F)C(=O)Nc4cccc(c4)c5c([nH]c(n5)SC)c6ccnc(c6)NC(=O)C
Canonical_SMILES	CSc1nc(c([nH]1)c1ccnc(c1)NC(=O)C)c1cccc(c1)NC(=O)c1c(F)ccc(c1CN1Cc2c(C1=O)cccc2)O
InChI	1/C33H27FN6O4S/c1-18(41)36-27-15-20(12-13-35-27)30-29(38-33(39-30)45-2)19-7-5-8-22(14-19)37-31(43)28-24(26(42)11-10-25(28)34)17-40-16-21-6-3-4-9-23(21)32(40)44/h3-15,42H,16-17H2,1-2H3,(H,37,43)(H,38,39)(H,35,36,41)/f/h36-37,39H
InChI_3D	1S/C33H27FN6O4S/c1-18(41)36-27-15-20(12-13-35-27)30-29(38-33(39-30)45-2)19-7-5-8-22(14-19)37-31(43)28-24(26(42)11-10-25(28)34)17-40-16-21-6-3-4-9-23(21)32(40)44/h3-15,42H,16-17H2,1-2H3,(H,37,43)(H,38,39)(H,35,36,41)
AuxInfo	1/1/N:31,32,2,1,3,6,4,7,5,9,8,10,13,11,12,30,33,29,14,15,18,20,16,19,22,21,25,17,23,24,28,27,26,44,34,39,38,35,36,37,42,43,41,40,45/F:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;;;;d10;s4d11;s10d12;d5;;d6s16;s17;d7s11;s8d19;s9d17;s14;s15d23;s12;;s16;s17;;s18;s29;;s19;s13d25;s23d26;s24s26;s27s30s33;s20s28;s25s29;d27;d28;d29;s21;s22;s26s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s36;s38;s39;s43;/rC:;0,1.0058,0;3.777,-3.8391,0;4.2783,-4.7044,0;.868,-.4979,0;.868,1.5137,0;4.2808,-2.9693,0;6.787,1.3721,0;7.291,.5023,0;2.9906,-6.0969,0;5.7821,-3.839,0;3.3435,-7.7957,0;2.0064,-6.3014,0;5.2783,-4.7088,0;3.6542,-6.8451,0;1.736,-.0013,0;5.7897,-.3675,0;1.736,1.0058,0;5.2858,.5023,0;5.286,-2.9648,0;5.787,1.3677,0;6.7948,-.3719,0;5.7758,-5.5762,0;5.3676,-6.4892,0;2.3593,-8.0001,0;6.9776,-6.6652,0;2.6938,-.3126,0;5.2885,-1.2328,0;1.0703,-9.157,0;2.6938,1.3168,0;.7597,-10.1075,0;7.9916,-8.0694,0;4.2858,.5023,0;1.6858,-7.254,0;6.7712,-5.6851,0;6.1058,-7.1641,0;3.2858,.5022,0;5.7872,-2.0995,0;2.0488,-8.9507,0;3.0028,-1.2637,0;4.2885,-1.2313,0;.4024,-8.4127,0;5.2857,2.2329,0;7.2962,-1.2371,0;7.89,-7.0746,0;-.4327,-.2506,0;-.4337,1.2545,0;3.277,-3.8391,0;4.0276,-5.1371,0;.8677,-.9979,0;.868,2.0137,0;4.0302,-2.5367,0;7.0358,1.8058,0;7.791,.5045,0;3.148,-5.6224,0;6.2821,-3.8412,0;3.6769,-8.1683,0;1.6747,-5.9273,0;2.4905,1.7736,0;3.1268,1.5668,0;.2844,-9.9522,0;1.2349,-10.2628,0;.6044,-10.5828,0;7.4942,-8.1203,0;8.489,-8.0186,0;8.0424,-8.5669,0;4.2858,.0023,0;4.2858,1.0023,0;6.0507,-7.6611,0;6.2872,-2.1002,0;2.3827,-9.3228,0;4.7857,2.2322,0;
Duplicates	CHEMBL5199122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199122.sdf