CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101503 (1592)

Formula C₁₉H₁₆O₂S

MW 308.39

InChIKey XQPALJPKMLBASC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.5049

PSA 42.52

MR 90.408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.12903

PM7_Total_Energy_ev -3316.4196

PM7_Electronic_Energy_ev -24224.69939

PM7_Dipole_Debye 5.93142

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.875

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 312.43

PM7_COSMO_Volue_cubic_ang 373.46

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 9.875

PM7_Energy_Gap_ev 9.422

PM7_Global_Hardness_ev 4.711

PM7_Global_Softness_ev 0.21226915729144555

PM7_Chemical_Potential_ev -5.164

PM7_Electronigativity_ev 5.164

PM7_Back_Donation_Energy_ev -1.17775

PM7_Electrophilicity_ev 2.83027977074931

OPENEYE_Name 1-(4-methylsulfonylphenyl)-2-phenyl-benzene

SMILES c1ccc(cc1)c2ccccc2c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)c1ccc(cc1)c1ccccc1c1ccccc1

InChI 1/C19H16O2S/c1-22(20,21)17-13-11-16(12-14-17)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-14H,1H3

InChI_3D 1S/C19H16O2S/c1-22(20,21)17-13-11-16(12-14-17)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-14H,1H3

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,16,17,20,21,22/E:(3,4)(7,8)(11,12)(13,14)(20,21)/CRV:22.6/rA:38nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10;s11;d6s7;s10d11;d8s14;d9s15s16;s12d13;;;;s18s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,4.5105,0;-.0089,5.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,3.5104,0;.8631,4.5155,0;2.3901,1.6398,0;3.2532,3.145,0;3.2621,1.1398,0;4.1252,2.6449,0;0,2.0104,0;2.3901,2.6399,0;0,3.0104,0;.872,3.5104,0;4.1341,1.6398,0;5.8691,.6449,0;5.499,2.0099,0;4.5042,.2749,0;5.0016,1.1424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,4.7592,0;-.0111,5.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,3.2598,0;1.2946,4.7681,0;1.9575,1.3892,0;3.251,3.645,0;3.2621,.6398,0;4.5567,2.8975,0;6.1178,1.0787,0;5.6204,.2112,0;6.3028,.3962,0;

Duplicates CHEMBL101503

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101503.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101503.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101503.sdf

Formula	C₁₉H₁₆O₂S
MW	308.39
InChIKey	XQPALJPKMLBASC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.5049
PSA	42.52
MR	90.408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.12903
PM7_Total_Energy_ev	-3316.4196
PM7_Electronic_Energy_ev	-24224.69939
PM7_Dipole_Debye	5.93142
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.875
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	312.43
PM7_COSMO_Volue_cubic_ang	373.46
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	9.875
PM7_Energy_Gap_ev	9.422
PM7_Global_Hardness_ev	4.711
PM7_Global_Softness_ev	0.21226915729144555
PM7_Chemical_Potential_ev	-5.164
PM7_Electronigativity_ev	5.164
PM7_Back_Donation_Energy_ev	-1.17775
PM7_Electrophilicity_ev	2.83027977074931
OPENEYE_Name	1-(4-methylsulfonylphenyl)-2-phenyl-benzene
SMILES	c1ccc(cc1)c2ccccc2c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)c1ccc(cc1)c1ccccc1c1ccccc1
InChI	1/C19H16O2S/c1-22(20,21)17-13-11-16(12-14-17)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-14H,1H3
InChI_3D	1S/C19H16O2S/c1-22(20,21)17-13-11-16(12-14-17)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-14H,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,16,17,20,21,22/E:(3,4)(7,8)(11,12)(13,14)(20,21)/CRV:22.6/rA:38nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10;s11;d6s7;s10d11;d8s14;d9s15s16;s12d13;;;;s18s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,4.5105,0;-.0089,5.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,3.5104,0;.8631,4.5155,0;2.3901,1.6398,0;3.2532,3.145,0;3.2621,1.1398,0;4.1252,2.6449,0;0,2.0104,0;2.3901,2.6399,0;0,3.0104,0;.872,3.5104,0;4.1341,1.6398,0;5.8691,.6449,0;5.499,2.0099,0;4.5042,.2749,0;5.0016,1.1424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,4.7592,0;-.0111,5.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,3.2598,0;1.2946,4.7681,0;1.9575,1.3892,0;3.251,3.645,0;3.2621,.6398,0;4.5567,2.8975,0;6.1178,1.0787,0;5.6204,.2112,0;6.3028,.3962,0;
Duplicates	CHEMBL101503
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101503.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101503.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101503.sdf