CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188890 (2530902)

Formula C₁₅H₁₁FO₃S

MW 290.31

InChIKey DEAPWDHNWJOJCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.3089

PSA 51.75

MR 75.269

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.37245

PM7_Total_Energy_ev -3518.11984

PM7_Electronic_Energy_ev -21742.90163

PM7_Dipole_Debye 4.0844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 282.69

PM7_COSMO_Volue_cubic_ang 310.48

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 3.074177226732557

OPENEYE_Name 7-(4-fluorophenyl)-3~{H}-1,2$l^{6}-benzoxathiepine 2,2-dioxide

SMILES c1cc2c(cc1c3ccc(cc3)F)C=CCS(=O)(=O)O2

Canonical_SMILES Fc1ccc(cc1)c1ccc2c(c1)C=CCS(=O)(=O)O2

InChI 1/C15H11FO3S/c16-14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-20(17,18)19-15/h1-8,10H,9H2

InChI_3D 1S/C15H11FO3S/c16-14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-20(17,18)19-15/h1-8,10H,9H2

AuxInfo 1/0/N:14,13,2,3,1,5,6,4,15,7,8,9,10,12,11,19,16,17,18,20/E:(3,4)(6,7)(17,18)/CRV:20.6/rA:31nCCCCCCCCCCCCCCCOOOFSHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s7;s4d10;s5d6;s10;d13;s14;;;s11;s12;s15d16d17s18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;/rC:3.9596,.4979,0;5.6873,-.5124,0;4.8135,-2.0112,0;3.0895,1.006,0;6.5557,-1.0186,0;5.6819,-2.5175,0;3.0837,-1.0052,0;4.8206,-1.0112,0;3.9567,-.5076,0;2.2192,-.5026,0;2.222,.5029,0;6.5574,-2.0238,0;1.4241,-1.1362,0;.436,-.9143,0;;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;7.4213,-2.5274,0;.4384,.9159,0;4.3936,.7462,0;5.6887,-.0124,0;4.3791,-2.2588,0;3.0903,1.506,0;6.9891,-.7692,0;5.6783,-3.0175,0;3.0816,-1.5052,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;

Duplicates CHEMBL5188890

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188890.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188890.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188890.sdf

Formula	C₁₅H₁₁FO₃S
MW	290.31
InChIKey	DEAPWDHNWJOJCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.3089
PSA	51.75
MR	75.269
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.37245
PM7_Total_Energy_ev	-3518.11984
PM7_Electronic_Energy_ev	-21742.90163
PM7_Dipole_Debye	4.0844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	282.69
PM7_COSMO_Volue_cubic_ang	310.48
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	3.074177226732557
OPENEYE_Name	7-(4-fluorophenyl)-3~{H}-1,2$l^{6}-benzoxathiepine 2,2-dioxide
SMILES	c1cc2c(cc1c3ccc(cc3)F)C=CCS(=O)(=O)O2
Canonical_SMILES	Fc1ccc(cc1)c1ccc2c(c1)C=CCS(=O)(=O)O2
InChI	1/C15H11FO3S/c16-14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-20(17,18)19-15/h1-8,10H,9H2
InChI_3D	1S/C15H11FO3S/c16-14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-20(17,18)19-15/h1-8,10H,9H2
AuxInfo	1/0/N:14,13,2,3,1,5,6,4,15,7,8,9,10,12,11,19,16,17,18,20/E:(3,4)(6,7)(17,18)/CRV:20.6/rA:31nCCCCCCCCCCCCCCCOOOFSHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s7;s4d10;s5d6;s10;d13;s14;;;s11;s12;s15d16d17s18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;/rC:3.9596,.4979,0;5.6873,-.5124,0;4.8135,-2.0112,0;3.0895,1.006,0;6.5557,-1.0186,0;5.6819,-2.5175,0;3.0837,-1.0052,0;4.8206,-1.0112,0;3.9567,-.5076,0;2.2192,-.5026,0;2.222,.5029,0;6.5574,-2.0238,0;1.4241,-1.1362,0;.436,-.9143,0;;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;7.4213,-2.5274,0;.4384,.9159,0;4.3936,.7462,0;5.6887,-.0124,0;4.3791,-2.2588,0;3.0903,1.506,0;6.9891,-.7692,0;5.6783,-3.0175,0;3.0816,-1.5052,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;
Duplicates	CHEMBL5188890
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188890.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188890.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188890.sdf