CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193083_t0 (2535544)

Formula C₂₂H₁₆FN₃O₂S

MW 405.45

InChIKey WSQNQCAJXFHSRA-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.73

logP 5.2326

PSA 91.88

MR 111.238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.7881

PM7_Total_Energy_ev -4706.83094

PM7_Electronic_Energy_ev -37246.61405

PM7_Dipole_Debye 1.79129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 395.82

PM7_COSMO_Volue_cubic_ang 455.67

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 3.447920364050057

OPENEYE_Name 5-[[4-[(2-fluorophenyl)methoxy]carbazol-9-yl]methyl]-1,3,4-oxadiazole-2-thiol

SMILES c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCc5ccccc5F

Canonical_SMILES Sc1nnc(o1)Cn1c2cccc(c2c2c1cccc2)OCc1ccccc1F

InChI 1/C22H16FN3O2S/c23-16-8-3-1-6-14(16)13-27-19-11-5-10-18-21(19)15-7-2-4-9-17(15)26(18)12-20-24-25-22(29)28-20/h1-11H,12-13H2,(H,25,29)/f/h29H

InChI_3D 1S/C22H16FN3O2S/c23-16-8-3-1-6-14(16)13-27-19-11-5-10-18-21(19)15-7-2-4-9-17(15)26(18)12-20-24-25-22(29)28-20/h1-11H,12-13H2,(H,25,29)

AuxInfo 1/1/N:2,1,4,3,5,7,6,11,8,9,10,22,21,14,12,18,15,16,17,19,13,20,28,23,24,25,27,26,29/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;d5;s5;s4;d6;s12;d7;d8s12;s9d13;d10s13;d11s14;;;s14;s19;d19;d20s23;s15s16s22;s19s20;s17s21;s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s29;/rC:.3065,-.9587,0;6.2846,-4.1794,0;;5.9724,-5.1294,0;4.9434,-.0258,0;1.2916,-1.175,0;5.6223,-3.4301,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;4.9878,-5.3322,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6377,-3.6329,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.3155,-4.585,0;2.4638,3.122,0;2.9601,4.6639,0;3.9755,-2.8836,0;2.4652,2.122,0;1.6533,3.7104,0;1.9602,4.6637,0;2.4666,1.122,0;3.2752,3.7144,0;3.3132,-2.1344,0;3.3361,-4.7868,0;3.5453,5.4748,0;-.0302,-1.3284,0;6.7743,-4.0785,0;-.4884,.107,0;6.3051,-5.5026,0;5.4334,.0738,0;1.4445,-1.651,0;5.7804,-2.9558,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;4.8318,-5.8073,0;3.6009,-3.2148,0;4.3501,-2.5525,0;2.9652,2.1227,0;1.9652,2.1213,0;3.3405,5.9309,0;

Duplicates CHEMBL5193083_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193083_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193083_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193083_t0.sdf

Formula	C₂₂H₁₆FN₃O₂S
MW	405.45
InChIKey	WSQNQCAJXFHSRA-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.73
logP	5.2326
PSA	91.88
MR	111.238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.7881
PM7_Total_Energy_ev	-4706.83094
PM7_Electronic_Energy_ev	-37246.61405
PM7_Dipole_Debye	1.79129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	395.82
PM7_COSMO_Volue_cubic_ang	455.67
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	3.447920364050057
OPENEYE_Name	5-[[4-[(2-fluorophenyl)methoxy]carbazol-9-yl]methyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCc5ccccc5F
Canonical_SMILES	Sc1nnc(o1)Cn1c2cccc(c2c2c1cccc2)OCc1ccccc1F
InChI	1/C22H16FN3O2S/c23-16-8-3-1-6-14(16)13-27-19-11-5-10-18-21(19)15-7-2-4-9-17(15)26(18)12-20-24-25-22(29)28-20/h1-11H,12-13H2,(H,25,29)/f/h29H
InChI_3D	1S/C22H16FN3O2S/c23-16-8-3-1-6-14(16)13-27-19-11-5-10-18-21(19)15-7-2-4-9-17(15)26(18)12-20-24-25-22(29)28-20/h1-11H,12-13H2,(H,25,29)
AuxInfo	1/1/N:2,1,4,3,5,7,6,11,8,9,10,22,21,14,12,18,15,16,17,19,13,20,28,23,24,25,27,26,29/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;d5;s5;s4;d6;s12;d7;d8s12;s9d13;d10s13;d11s14;;;s14;s19;d19;d20s23;s15s16s22;s19s20;s17s21;s18;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s29;/rC:.3065,-.9587,0;6.2846,-4.1794,0;;5.9724,-5.1294,0;4.9434,-.0258,0;1.2916,-1.175,0;5.6223,-3.4301,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;4.9878,-5.3322,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6377,-3.6329,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.3155,-4.585,0;2.4638,3.122,0;2.9601,4.6639,0;3.9755,-2.8836,0;2.4652,2.122,0;1.6533,3.7104,0;1.9602,4.6637,0;2.4666,1.122,0;3.2752,3.7144,0;3.3132,-2.1344,0;3.3361,-4.7868,0;3.5453,5.4748,0;-.0302,-1.3284,0;6.7743,-4.0785,0;-.4884,.107,0;6.3051,-5.5026,0;5.4334,.0738,0;1.4445,-1.651,0;5.7804,-2.9558,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;4.8318,-5.8073,0;3.6009,-3.2148,0;4.3501,-2.5525,0;2.9652,2.1227,0;1.9652,2.1213,0;3.3405,5.9309,0;
Duplicates	CHEMBL5193083_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193083_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193083_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193083_t0.sdf