CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101459 (1536)

Formula C₁₉H₁₄FNO₂S₂

MW 371.44

InChIKey YJYSCNDZLULXLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.77158

PSA 94.55

MR 97.765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.05206

PM7_Total_Energy_ev -4117.56844

PM7_Electronic_Energy_ev -29215.02501

PM7_Dipole_Debye 5.1526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 361.97

PM7_COSMO_Volue_cubic_ang 419.46

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -5.386

PM7_Electronigativity_ev 5.386

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 3.5145379210079963

OPENEYE_Name 2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-thienyl]acetonitrile

SMILES C(#N)Cc1cc(c(s1)c2ccc(cc2)F)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES N#CCc1cc(c(s1)c1ccc(cc1)F)c1ccc(cc1)S(=O)(=O)C

InChI 1/C19H14FNO2S2/c1-25(22,23)17-8-4-13(5-9-17)18-12-16(10-11-21)24-19(18)14-2-6-15(20)7-3-14/h2-9,12H,10H2,1H3

InChI_3D 1S/C19H14FNO2S2/c1-25(22,23)17-8-4-13(5-9-17)18-12-16(10-11-21)24-19(18)14-2-6-15(20)7-3-14/h2-9,12H,10H2,1H3

AuxInfo 1/0/N:18,2,3,4,5,6,7,8,9,19,1,10,11,12,14,17,15,13,16,23,20,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:25.6/rA:39nCCCCCCCCCCCCCCCCCCCNOOFSSHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s4d5;s2d3;s10s11;s6d7;s8d9;s12d13;d10;;s1s17;t1;;;s14;s16s17;s15s18d21d22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;/rC:-2.2089,1.5691,0;2.4712,2.238,0;3.0051,.5871,0;1.6179,-2.3289,0;3.0228,-1.3108,0;3.4277,2.5473,0;3.9615,.8964,0;2.2078,-3.1429,0;3.6126,-2.1247,0;;2.0284,-1.417,0;2.2648,1.2595,0;1.0015,0,0;4.1777,1.8781,0;3.2081,-3.0449,0;1.3133,.9518,0;-.3065,.9518,0;4.3818,-4.6643,0;-1.2577,1.2604,0;-3.1601,1.8777,0;2.9852,-4.4414,0;4.6047,-3.2678,0;5.1291,2.1857,0;.5008,1.5426,0;3.7949,-3.8546,0;2.0996,2.5725,0;2.8997,.0984,0;1.1205,-2.3799,0;3.226,-.854,0;3.5309,3.0365,0;4.3316,.5602,0;2.0025,-3.5988,0;4.1098,-2.0716,0;-.2944,-.4041,0;3.9769,-4.9577,0;4.7866,-4.3709,0;4.6752,-5.0692,0;-1.1034,1.736,0;-1.412,.7848,0;

Duplicates CHEMBL101459

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101459.sdf

Formula	C₁₉H₁₄FNO₂S₂
MW	371.44
InChIKey	YJYSCNDZLULXLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.77158
PSA	94.55
MR	97.765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.05206
PM7_Total_Energy_ev	-4117.56844
PM7_Electronic_Energy_ev	-29215.02501
PM7_Dipole_Debye	5.1526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	361.97
PM7_COSMO_Volue_cubic_ang	419.46
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-5.386
PM7_Electronigativity_ev	5.386
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	3.5145379210079963
OPENEYE_Name	2-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-thienyl]acetonitrile
SMILES	C(#N)Cc1cc(c(s1)c2ccc(cc2)F)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	N#CCc1cc(c(s1)c1ccc(cc1)F)c1ccc(cc1)S(=O)(=O)C
InChI	1/C19H14FNO2S2/c1-25(22,23)17-8-4-13(5-9-17)18-12-16(10-11-21)24-19(18)14-2-6-15(20)7-3-14/h2-9,12H,10H2,1H3
InChI_3D	1S/C19H14FNO2S2/c1-25(22,23)17-8-4-13(5-9-17)18-12-16(10-11-21)24-19(18)14-2-6-15(20)7-3-14/h2-9,12H,10H2,1H3
AuxInfo	1/0/N:18,2,3,4,5,6,7,8,9,19,1,10,11,12,14,17,15,13,16,23,20,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:25.6/rA:39nCCCCCCCCCCCCCCCCCCCNOOFSSHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s4d5;s2d3;s10s11;s6d7;s8d9;s12d13;d10;;s1s17;t1;;;s14;s16s17;s15s18d21d22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;/rC:-2.2089,1.5691,0;2.4712,2.238,0;3.0051,.5871,0;1.6179,-2.3289,0;3.0228,-1.3108,0;3.4277,2.5473,0;3.9615,.8964,0;2.2078,-3.1429,0;3.6126,-2.1247,0;;2.0284,-1.417,0;2.2648,1.2595,0;1.0015,0,0;4.1777,1.8781,0;3.2081,-3.0449,0;1.3133,.9518,0;-.3065,.9518,0;4.3818,-4.6643,0;-1.2577,1.2604,0;-3.1601,1.8777,0;2.9852,-4.4414,0;4.6047,-3.2678,0;5.1291,2.1857,0;.5008,1.5426,0;3.7949,-3.8546,0;2.0996,2.5725,0;2.8997,.0984,0;1.1205,-2.3799,0;3.226,-.854,0;3.5309,3.0365,0;4.3316,.5602,0;2.0025,-3.5988,0;4.1098,-2.0716,0;-.2944,-.4041,0;3.9769,-4.9577,0;4.7866,-4.3709,0;4.6752,-5.0692,0;-1.1034,1.736,0;-1.412,.7848,0;
Duplicates	CHEMBL101459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101459.sdf