CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195975 (2538727)

Formula C₁₉H₁₉ClO₆S

MW 410.87

InChIKey HMTQIEZPPUOXDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.1635

PSA 87.28

MR 102.848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.42192

PM7_Total_Energy_ev -4804.62333

PM7_Electronic_Energy_ev -34761.21257

PM7_Dipole_Debye 2.87888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 415.33

PM7_COSMO_Volue_cubic_ang 456

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 3.2521213886865743

OPENEYE_Name propyl (~{E})-3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxy-phenyl]prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OCCC)OC)OS(=O)(=O)c2ccc(cc2)Cl

Canonical_SMILES CCCOC(=O)/C=C/c1ccc(c(c1)OC)OS(=O)(=O)c1ccc(cc1)Cl

InChI 1/C19H19ClO6S/c1-3-12-25-19(21)11-5-14-4-10-17(18(13-14)24-2)26-27(22,23)16-8-6-15(20)7-9-16/h4-11,13H,3,12H2,1-2H3

InChI_3D 1S/C19H19ClO6S/c1-3-12-25-19(21)11-5-14-4-10-17(18(13-14)24-2)26-27(22,23)16-8-6-15(20)7-9-16/h4-11,13H,3,12H2,1-2H3/b11-5+

AuxInfo 1/0/N:16,17,18,1,13,5,6,3,4,2,14,19,7,8,12,11,9,10,15,27,20,21,22,23,25,24,26/E:(6,7)(8,9)(22,23)/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;s8;w13;s14;;;s16;s18;d15;;;s10s17;s9;s15s19;s11d21d22s24;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;-4.1089,.3681,0;-4.9808,1.8681,0;-4.9779,-.1371,0;-5.8498,1.3629,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.1147,1.3681,0;-5.8528,.3578,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;5.1911,-4.0088,0;.866,3.5104,0;4.3258,-3.5075,0;3.4605,-3.0063,0;3.4634,-1.0063,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;2.5952,-2.505,0;-3.2502,1.8707,0;-6.7173,-.1448,0;0,-.5,0;-1.3001,.2469,0;-3.6748,.12,0;-4.9815,2.3681,0;-4.975,-.6371,0;-6.2828,1.6129,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.9405,-4.4414,0;5.4417,-3.5761,0;5.6237,-4.2594,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.5764,-3.0749,0;4.0752,-3.9402,0;3.7111,-2.5736,0;3.2099,-3.4389,0;

Duplicates CHEMBL5195975

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195975.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195975.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195975.sdf

Formula	C₁₉H₁₉ClO₆S
MW	410.87
InChIKey	HMTQIEZPPUOXDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.1635
PSA	87.28
MR	102.848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.42192
PM7_Total_Energy_ev	-4804.62333
PM7_Electronic_Energy_ev	-34761.21257
PM7_Dipole_Debye	2.87888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	415.33
PM7_COSMO_Volue_cubic_ang	456
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	3.2521213886865743
OPENEYE_Name	propyl (~{E})-3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxy-phenyl]prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCCC)OC)OS(=O)(=O)c2ccc(cc2)Cl
Canonical_SMILES	CCCOC(=O)/C=C/c1ccc(c(c1)OC)OS(=O)(=O)c1ccc(cc1)Cl
InChI	1/C19H19ClO6S/c1-3-12-25-19(21)11-5-14-4-10-17(18(13-14)24-2)26-27(22,23)16-8-6-15(20)7-9-16/h4-11,13H,3,12H2,1-2H3
InChI_3D	1S/C19H19ClO6S/c1-3-12-25-19(21)11-5-14-4-10-17(18(13-14)24-2)26-27(22,23)16-8-6-15(20)7-9-16/h4-11,13H,3,12H2,1-2H3/b11-5+
AuxInfo	1/0/N:16,17,18,1,13,5,6,3,4,2,14,19,7,8,12,11,9,10,15,27,20,21,22,23,25,24,26/E:(6,7)(8,9)(22,23)/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;s8;w13;s14;;;s16;s18;d15;;;s10s17;s9;s15s19;s11d21d22s24;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;-4.1089,.3681,0;-4.9808,1.8681,0;-4.9779,-.1371,0;-5.8498,1.3629,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-4.1147,1.3681,0;-5.8528,.3578,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;5.1911,-4.0088,0;.866,3.5104,0;4.3258,-3.5075,0;3.4605,-3.0063,0;3.4634,-1.0063,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;2.5952,-2.505,0;-3.2502,1.8707,0;-6.7173,-.1448,0;0,-.5,0;-1.3001,.2469,0;-3.6748,.12,0;-4.9815,2.3681,0;-4.975,-.6371,0;-6.2828,1.6129,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.9405,-4.4414,0;5.4417,-3.5761,0;5.6237,-4.2594,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.5764,-3.0749,0;4.0752,-3.9402,0;3.7111,-2.5736,0;3.2099,-3.4389,0;
Duplicates	CHEMBL5195975
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195975.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195975.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195975.sdf