CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198650 (2541578)

Formula C₁₆H₁₁F₃O₃S

MW 340.32

InChIKey LWOROKCZPCFZFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

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 3.93

logP 5.1886

PSA 51.75

MR 80.313

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.25419

PM7_Total_Energy_ev -4573.02223

PM7_Electronic_Energy_ev -27949.87435

PM7_Dipole_Debye 4.46778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 314.66

PM7_COSMO_Volue_cubic_ang 349.81

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 3.367550779865296

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

SMILES c1cc(ccc1c2ccc3c(c2)C=CCS(=O)(=O)O3)C(F)(F)F

Canonical_SMILES O=S1(=O)CC=Cc2c(O1)ccc(c2)c1ccc(cc1)C(F)(F)F

InChI 1/C16H11F3O3S/c17-16(18,19)14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-23(20,21)22-15/h1-8,10H,9H2

InChI_3D 1S/C16H11F3O3S/c17-16(18,19)14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-23(20,21)22-15/h1-8,10H,9H2

AuxInfo 1/0/N:14,13,1,2,3,4,5,6,15,7,8,9,10,11,12,16,20,21,22,17,18,19,23/E:(3,4)(6,7)(17,18,19)(20,21)/CRV:23.6/rA:34nCCCCCCCCCCCCCCCCOOOFFFSHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s7;s4d5;s6d10;s10;d13;s14;s11;;;s12;s16;s16;s16;s15d17d18s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;/rC:5.6873,-.5124,0;4.8135,-2.0112,0;3.9596,.4979,0;6.5557,-1.0186,0;5.6819,-2.5175,0;3.0895,1.006,0;3.0837,-1.0052,0;4.8206,-1.0112,0;3.9567,-.5076,0;2.2192,-.5026,0;6.5574,-2.0238,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;;7.4213,-2.5274,0;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;7.925,-1.6635,0;6.9177,-3.3913,0;8.2852,-3.0311,0;.4384,.9159,0;5.6887,-.0124,0;4.3791,-2.2588,0;4.3936,.7462,0;6.9891,-.7692,0;5.6783,-3.0175,0;3.0903,1.506,0;3.0816,-1.5052,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;

Duplicates CHEMBL5198650

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198650.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198650.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198650.sdf

Formula	C₁₆H₁₁F₃O₃S
MW	340.32
InChIKey	LWOROKCZPCFZFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
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	3.93
logP	5.1886
PSA	51.75
MR	80.313
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.25419
PM7_Total_Energy_ev	-4573.02223
PM7_Electronic_Energy_ev	-27949.87435
PM7_Dipole_Debye	4.46778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	314.66
PM7_COSMO_Volue_cubic_ang	349.81
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	3.367550779865296
OPENEYE_Name	7-[4-(trifluoromethyl)phenyl]-3~{H}-1,2$l^{6}-benzoxathiepine 2,2-dioxide
SMILES	c1cc(ccc1c2ccc3c(c2)C=CCS(=O)(=O)O3)C(F)(F)F
Canonical_SMILES	O=S1(=O)CC=Cc2c(O1)ccc(c2)c1ccc(cc1)C(F)(F)F
InChI	1/C16H11F3O3S/c17-16(18,19)14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-23(20,21)22-15/h1-8,10H,9H2
InChI_3D	1S/C16H11F3O3S/c17-16(18,19)14-6-3-11(4-7-14)12-5-8-15-13(10-12)2-1-9-23(20,21)22-15/h1-8,10H,9H2
AuxInfo	1/0/N:14,13,1,2,3,4,5,6,15,7,8,9,10,11,12,16,20,21,22,17,18,19,23/E:(3,4)(6,7)(17,18,19)(20,21)/CRV:23.6/rA:34nCCCCCCCCCCCCCCCCOOOFFFSHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s7;s4d5;s6d10;s10;d13;s14;s11;;;s12;s16;s16;s16;s15d17d18s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;/rC:5.6873,-.5124,0;4.8135,-2.0112,0;3.9596,.4979,0;6.5557,-1.0186,0;5.6819,-2.5175,0;3.0895,1.006,0;3.0837,-1.0052,0;4.8206,-1.0112,0;3.9567,-.5076,0;2.2192,-.5026,0;6.5574,-2.0238,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;;7.4213,-2.5274,0;-.5369,1.1369,0;.4377,1.9159,0;1.429,1.1418,0;7.925,-1.6635,0;6.9177,-3.3913,0;8.2852,-3.0311,0;.4384,.9159,0;5.6887,-.0124,0;4.3791,-2.2588,0;4.3936,.7462,0;6.9891,-.7692,0;5.6783,-3.0175,0;3.0903,1.506,0;3.0816,-1.5052,0;1.5361,-1.6235,0;.1242,-1.3052,0;-.3915,-.3111,0;-.391,.3116,0;
Duplicates	CHEMBL5198650
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198650.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198650.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198650.sdf