CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197735 (2540628)

Formula C₁₇H₁₈O₃S

MW 302.39

InChIKey AVLOQNUOPZLWMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.58

PSA 51.75

MR 84.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.41704

PM7_Total_Energy_ev -3392.45132

PM7_Electronic_Energy_ev -23207.35494

PM7_Dipole_Debye 6.42197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 336.1

PM7_COSMO_Volue_cubic_ang 365.36

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 9.363

PM7_Global_Hardness_ev 4.6815

PM7_Global_Softness_ev 0.21360674997329915

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.170375

PM7_Electrophilicity_ev 2.7286094467585174

OPENEYE_Name 1-[(~{E})-3-benzyloxyprop-1-enyl]sulfonyl-4-methyl-benzene

SMILES c1ccc(cc1)COCC=CS(=O)(=O)c2ccc(cc2)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)/C=C/COCc1ccccc1

InChI 1/C17H18O3S/c1-15-8-10-17(11-9-15)21(18,19)13-5-12-20-14-16-6-3-2-4-7-16/h2-11,13H,12,14H2,1H3

InChI_3D 1S/C17H18O3S/c1-15-8-10-17(11-9-15)21(18,19)13-5-12-20-14-16-6-3-2-4-7-16/h2-11,13H,12,14H2,1H3/b13-5+

AuxInfo 1/0/N:15,1,2,3,13,4,5,6,7,8,9,17,14,16,10,11,12,18,19,20,21/E:(3,4)(6,7)(8,9)(10,11)(18,19)/CRV:21.6/rA:39nCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;w13;s10;s11;s13;;;s16s17;s12s14d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.342,5.5052,0;3.4745,4.0027,0;3.4715,6.0078,0;2.604,4.5053,0;4.3391,4.5052,0;0,2.0104,0;2.5981,5.5104,0;0,6.0104,0;.866,6.5104,0;5.2052,4.0052,0;0,3.0104,0;0,5.0104,0;2.2321,6.8764,0;1.2321,5.1444,0;0,4.0104,0;1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7754,5.7546,0;3.4753,3.5027,0;3.473,6.5078,0;2.1717,4.254,0;-.433,6.2604,0;.866,7.0104,0;4.9552,3.5722,0;5.4552,4.4382,0;5.6382,3.7552,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;

Duplicates CHEMBL5197735

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197735.sdf

Formula	C₁₇H₁₈O₃S
MW	302.39
InChIKey	AVLOQNUOPZLWMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.58
PSA	51.75
MR	84.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.41704
PM7_Total_Energy_ev	-3392.45132
PM7_Electronic_Energy_ev	-23207.35494
PM7_Dipole_Debye	6.42197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	336.1
PM7_COSMO_Volue_cubic_ang	365.36
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	9.363
PM7_Global_Hardness_ev	4.6815
PM7_Global_Softness_ev	0.21360674997329915
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.170375
PM7_Electrophilicity_ev	2.7286094467585174
OPENEYE_Name	1-[(~{E})-3-benzyloxyprop-1-enyl]sulfonyl-4-methyl-benzene
SMILES	c1ccc(cc1)COCC=CS(=O)(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)/C=C/COCc1ccccc1
InChI	1/C17H18O3S/c1-15-8-10-17(11-9-15)21(18,19)13-5-12-20-14-16-6-3-2-4-7-16/h2-11,13H,12,14H2,1H3
InChI_3D	1S/C17H18O3S/c1-15-8-10-17(11-9-15)21(18,19)13-5-12-20-14-16-6-3-2-4-7-16/h2-11,13H,12,14H2,1H3/b13-5+
AuxInfo	1/0/N:15,1,2,3,13,4,5,6,7,8,9,17,14,16,10,11,12,18,19,20,21/E:(3,4)(6,7)(8,9)(10,11)(18,19)/CRV:21.6/rA:39nCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;w13;s10;s11;s13;;;s16s17;s12s14d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.342,5.5052,0;3.4745,4.0027,0;3.4715,6.0078,0;2.604,4.5053,0;4.3391,4.5052,0;0,2.0104,0;2.5981,5.5104,0;0,6.0104,0;.866,6.5104,0;5.2052,4.0052,0;0,3.0104,0;0,5.0104,0;2.2321,6.8764,0;1.2321,5.1444,0;0,4.0104,0;1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7754,5.7546,0;3.4753,3.5027,0;3.473,6.5078,0;2.1717,4.254,0;-.433,6.2604,0;.866,7.0104,0;4.9552,3.5722,0;5.4552,4.4382,0;5.6382,3.7552,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;
Duplicates	CHEMBL5197735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197735.sdf