CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190382 (2532596)

Formula C₂₀H₂₁ClO₆S

MW 424.9

InChIKey RCJVOCLBEOUZTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

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 4.78

logP 5.4095

PSA 87.28

MR 107.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.8598

PM7_Total_Energy_ev -4954.59294

PM7_Electronic_Energy_ev -36832.60207

PM7_Dipole_Debye 2.96638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 432.77

PM7_COSMO_Volue_cubic_ang 481.15

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 3.2445860645787814

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

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

Canonical_SMILES COc1cc(/C=C/C(=O)OCC(C)C)ccc1OS(=O)(=O)c1ccc(cc1)Cl

InChI 1/C20H21ClO6S/c1-14(2)13-26-20(22)11-5-15-4-10-18(19(12-15)25-3)27-28(23,24)17-8-6-16(21)7-9-17/h4-12,14H,13H2,1-3H3

InChI_3D 1S/C20H21ClO6S/c1-14(2)13-26-20(22)11-5-15-4-10-18(19(12-15)25-3)27-28(23,24)17-8-6-16(21)7-9-17/h4-12,14H,13H2,1-3H3/b11-5+

AuxInfo 1/0/N:16,17,18,1,13,5,6,3,4,2,14,7,19,20,8,12,11,9,10,15,28,21,22,23,24,26,25,27/E:(1,2)(6,7)(8,9)(23,24)/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;s8;w13;s14;;;;;s16s17s19;d15;;;s10s18;s9;s15s19;s11d22d23s25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/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;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;5.1196,3.6163,0;4.1211,4.6178,0;.866,3.5104,0;4.1182,2.6178,0;4.1196,3.6178,0;2.3847,1.6203,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;4.1167,1.6178,0;-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;2.381,-.8797,0;3.6812,-.1316,0;5.1189,3.1163,0;5.1203,4.1163,0;5.6196,3.6156,0;4.6211,4.6171,0;3.6211,4.6185,0;4.1218,5.1178,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.6182,2.6185,0;4.6182,2.6171,0;3.6196,3.6185,0;

Duplicates CHEMBL5190382

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190382.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190382.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190382.sdf

Formula	C₂₀H₂₁ClO₆S
MW	424.9
InChIKey	RCJVOCLBEOUZTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
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	4.78
logP	5.4095
PSA	87.28
MR	107.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.8598
PM7_Total_Energy_ev	-4954.59294
PM7_Electronic_Energy_ev	-36832.60207
PM7_Dipole_Debye	2.96638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	432.77
PM7_COSMO_Volue_cubic_ang	481.15
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	3.2445860645787814
OPENEYE_Name	isobutyl (~{E})-3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxy-phenyl]prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC(C)C)OC)OS(=O)(=O)c2ccc(cc2)Cl
Canonical_SMILES	COc1cc(/C=C/C(=O)OCC(C)C)ccc1OS(=O)(=O)c1ccc(cc1)Cl
InChI	1/C20H21ClO6S/c1-14(2)13-26-20(22)11-5-15-4-10-18(19(12-15)25-3)27-28(23,24)17-8-6-16(21)7-9-17/h4-12,14H,13H2,1-3H3
InChI_3D	1S/C20H21ClO6S/c1-14(2)13-26-20(22)11-5-15-4-10-18(19(12-15)25-3)27-28(23,24)17-8-6-16(21)7-9-17/h4-12,14H,13H2,1-3H3/b11-5+
AuxInfo	1/0/N:16,17,18,1,13,5,6,3,4,2,14,7,19,20,8,12,11,9,10,15,28,21,22,23,24,26,25,27/E:(1,2)(6,7)(8,9)(23,24)/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;s8;w13;s14;;;;;s16s17s19;d15;;;s10s18;s9;s15s19;s11d22d23s25;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/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;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;5.1196,3.6163,0;4.1211,4.6178,0;.866,3.5104,0;4.1182,2.6178,0;4.1196,3.6178,0;2.3847,1.6203,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;4.1167,1.6178,0;-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;2.381,-.8797,0;3.6812,-.1316,0;5.1189,3.1163,0;5.1203,4.1163,0;5.6196,3.6156,0;4.6211,4.6171,0;3.6211,4.6185,0;4.1218,5.1178,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.6182,2.6185,0;4.6182,2.6171,0;3.6196,3.6185,0;
Duplicates	CHEMBL5190382
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190382.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190382.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190382.sdf