CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189491_t0 (2531576)

Formula C₂₂H₁₆FN₃O₂S

MW 405.45

InChIKey XOPWTLYQCAKENR-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 31.35385

PM7_Total_Energy_ev -4706.89008

PM7_Electronic_Energy_ev -36977.28734

PM7_Dipole_Debye 3.11448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 396.09

PM7_COSMO_Volue_cubic_ang 458.03

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 3.5105625

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

SMILES c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)COc1cccc2c1c1ccccc1n2Cc1nnc(o1)S

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

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

AuxInfo 1/1/N:1,2,3,4,7,8,9,5,6,10,11,22,21,14,18,12,15,16,17,19,13,20,28,23,24,25,27,26,29/E:(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;s3;d5;s6;d4;s12;s5d6;d7s12;s8d13;d9s13;s10d11;;;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;;4.9434,-.0258,0;1.2916,-1.175,0;5.6172,-3.4312,0;4.3172,-4.5802,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;6.2829,-4.1844,0;4.9829,-5.3334,0;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;5.9691,-5.1393,0;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;6.6314,-5.8886,0;3.5453,5.4748,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;5.7754,-2.9569,0;3.8271,-4.6789,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;6.7726,-4.0835,0;4.8226,-5.807,0;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 CHEMBL5189491_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189491_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189491_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189491_t0.sdf

Formula	C₂₂H₁₆FN₃O₂S
MW	405.45
InChIKey	XOPWTLYQCAKENR-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	31.35385
PM7_Total_Energy_ev	-4706.89008
PM7_Electronic_Energy_ev	-36977.28734
PM7_Dipole_Debye	3.11448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	396.09
PM7_COSMO_Volue_cubic_ang	458.03
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	3.5105625
OPENEYE_Name	5-[[4-[(4-fluorophenyl)methoxy]carbazol-9-yl]methyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)COc1cccc2c1c1ccccc1n2Cc1nnc(o1)S
InChI	1/C22H16FN3O2S/c23-15-10-8-14(9-11-15)13-27-19-7-3-6-18-21(19)16-4-1-2-5-17(16)26(18)12-20-24-25-22(29)28-20/h1-11H,12-13H2,(H,25,29)/f/h29H
InChI_3D	1S/C22H16FN3O2S/c23-15-10-8-14(9-11-15)13-27-19-7-3-6-18-21(19)16-4-1-2-5-17(16)26(18)12-20-24-25-22(29)28-20/h1-11H,12-13H2,(H,25,29)
AuxInfo	1/1/N:1,2,3,4,7,8,9,5,6,10,11,22,21,14,18,12,15,16,17,19,13,20,28,23,24,25,27,26,29/E:(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;s3;d5;s6;d4;s12;s5d6;d7s12;s8d13;d9s13;s10d11;;;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;;4.9434,-.0258,0;1.2916,-1.175,0;5.6172,-3.4312,0;4.3172,-4.5802,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;6.2829,-4.1844,0;4.9829,-5.3334,0;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;5.9691,-5.1393,0;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;6.6314,-5.8886,0;3.5453,5.4748,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;5.7754,-2.9569,0;3.8271,-4.6789,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;6.7726,-4.0835,0;4.8226,-5.807,0;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	CHEMBL5189491_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189491_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189491_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189491_t0.sdf