CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192179 (2534547)

Formula C₁₈H₁₇ClO₆S

MW 396.84

InChIKey JAXHRHGCXRABNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

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 4.03

logP 4.7734

PSA 87.28

MR 98.041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.40966

PM7_Total_Energy_ev -4654.66103

PM7_Electronic_Energy_ev -33005.64724

PM7_Dipole_Debye 2.919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 395.32

PM7_COSMO_Volue_cubic_ang 433.59

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 3.2544016328760472

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

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

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

InChI 1/C18H17ClO6S/c1-3-24-18(20)11-5-13-4-10-16(17(12-13)23-2)25-26(21,22)15-8-6-14(19)7-9-15/h4-12H,3H2,1-2H3

InChI_3D 1S/C18H17ClO6S/c1-3-24-18(20)11-5-13-4-10-16(17(12-13)23-2)25-26(21,22)15-8-6-14(19)7-9-15/h4-12H,3H2,1-2H3/b11-5+

AuxInfo 1/0/N:16,17,18,1,13,5,6,3,4,2,14,7,8,12,11,9,10,15,26,19,20,21,22,24,23,25/E:(6,7)(8,9)(21,22)/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;s8;w13;s14;;;s16;d15;;;s10s17;s9;s15s18;s11d20d21s23;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;/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;2.5995,.495,0;3.4648,-.0063,0;5.194,-2.0088,0;.866,3.5104,0;4.3287,-1.5075,0;4.3316,.4925,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;3.4634,-1.0063,0;-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;1.7321,-.5038,0;2.6003,.995,0;4.9434,-2.4414,0;5.4446,-1.5761,0;5.6266,-2.2594,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.5793,-1.0749,0;4.0781,-1.9402,0;

Duplicates CHEMBL5192179

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192179.sdf

Formula	C₁₈H₁₇ClO₆S
MW	396.84
InChIKey	JAXHRHGCXRABNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
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	4.03
logP	4.7734
PSA	87.28
MR	98.041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.40966
PM7_Total_Energy_ev	-4654.66103
PM7_Electronic_Energy_ev	-33005.64724
PM7_Dipole_Debye	2.919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	395.32
PM7_COSMO_Volue_cubic_ang	433.59
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	3.2544016328760472
OPENEYE_Name	ethyl (~{E})-3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxy-phenyl]prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC)OC)OS(=O)(=O)c2ccc(cc2)Cl
Canonical_SMILES	CCOC(=O)/C=C/c1ccc(c(c1)OC)OS(=O)(=O)c1ccc(cc1)Cl
InChI	1/C18H17ClO6S/c1-3-24-18(20)11-5-13-4-10-16(17(12-13)23-2)25-26(21,22)15-8-6-14(19)7-9-15/h4-12H,3H2,1-2H3
InChI_3D	1S/C18H17ClO6S/c1-3-24-18(20)11-5-13-4-10-16(17(12-13)23-2)25-26(21,22)15-8-6-14(19)7-9-15/h4-12H,3H2,1-2H3/b11-5+
AuxInfo	1/0/N:16,17,18,1,13,5,6,3,4,2,14,7,8,12,11,9,10,15,26,19,20,21,22,24,23,25/E:(6,7)(8,9)(21,22)/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s7d9;s3d4;s5d6;s8;w13;s14;;;s16;d15;;;s10s17;s9;s15s18;s11d20d21s23;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;/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;2.5995,.495,0;3.4648,-.0063,0;5.194,-2.0088,0;.866,3.5104,0;4.3287,-1.5075,0;4.3316,.4925,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;3.4634,-1.0063,0;-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;1.7321,-.5038,0;2.6003,.995,0;4.9434,-2.4414,0;5.4446,-1.5761,0;5.6266,-2.2594,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.5793,-1.0749,0;4.0781,-1.9402,0;
Duplicates	CHEMBL5192179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192179.sdf