CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196448 (2539239)

Formula C₂₂H₁₇ClINO₅S

MW 569.8

InChIKey VIPMDJSQKJUNAI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.91

logP 6.5266

PSA 90.08

MR 128.886

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.29059

PM7_Total_Energy_ev -5259.93524

PM7_Electronic_Energy_ev -39900.44493

PM7_Dipole_Debye 5.22781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 467.79

PM7_COSMO_Volue_cubic_ang 530.64

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -4.8915

PM7_Electronigativity_ev 4.8915

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.1838685628742516

OPENEYE_Name [4-[(~{E})-3-(4-iodoanilino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-chlorobenzenesulfonate

SMILES c1cc(c(cc1C=CC(=O)Nc2ccc(cc2)I)OC)OS(=O)(=O)c3ccc(cc3)Cl

Canonical_SMILES COc1cc(/C=C/C(=O)Nc2ccc(cc2)I)ccc1OS(=O)(=O)c1ccc(cc1)Cl

InChI 1/C22H17ClINO5S/c1-29-21-14-15(3-13-22(26)25-18-8-6-17(24)7-9-18)2-12-20(21)30-31(27,28)19-10-4-16(23)5-11-19/h2-14H,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H17ClINO5S/c1-29-21-14-15(3-13-22(26)25-18-8-6-17(24)7-9-18)2-12-20(21)30-31(27,28)19-10-4-16(23)5-11-19/h2-14H,1H3,(H,25,26)/b13-3+

AuxInfo 1/1/N:22,1,19,7,8,9,10,2,3,5,6,4,20,11,12,17,18,13,16,14,15,21,30,31,23,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:31.6/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOOOOSClIHHHHHHHHHHHHHHHHH/rB:;;d1;;;d5;s6;d2;s3;;s1d11;s2d3;s4;s11d14;s5d6;s7d8;s9d10;s12;w19;s20;;s13s21;d21;;;s15s22;s14;s16d25d26s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s22;s22;s22;s23;/rC:;6.0622,.4925,0;5.1925,-1.0088,0;-.8675,.4975,0;-4.1089,.3681,0;-4.9808,1.8681,0;-4.9779,-.1371,0;-5.8498,1.3629,0;6.932,-.0114,0;6.0623,-1.5127,0;.8675,1.5027,0;.8675,.4975,0;5.1969,-.0088,0;-.8675,1.5027,0;0,2.0104,0;-4.1147,1.3681,0;-5.8528,.3578,0;6.9365,-1.0165,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;4.3316,.4925,0;3.4634,-1.0063,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;-6.7173,-.1448,0;7.8018,-1.5178,0;0,-.5,0;6.0622,.9925,0;4.7588,-1.2575,0;-1.3001,.2469,0;-3.6748,.12,0;-4.9815,2.3681,0;-4.975,-.6371,0;-6.2828,1.6129,0;7.3647,.2393,0;6.0601,-2.0127,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.3323,.9925,0;

Duplicates CHEMBL5196448

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196448.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196448.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196448.sdf

Formula	C₂₂H₁₇ClINO₅S
MW	569.8
InChIKey	VIPMDJSQKJUNAI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.91
logP	6.5266
PSA	90.08
MR	128.886
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.29059
PM7_Total_Energy_ev	-5259.93524
PM7_Electronic_Energy_ev	-39900.44493
PM7_Dipole_Debye	5.22781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	467.79
PM7_COSMO_Volue_cubic_ang	530.64
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-4.8915
PM7_Electronigativity_ev	4.8915
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.1838685628742516
OPENEYE_Name	[4-[(~{E})-3-(4-iodoanilino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-chlorobenzenesulfonate
SMILES	c1cc(c(cc1C=CC(=O)Nc2ccc(cc2)I)OC)OS(=O)(=O)c3ccc(cc3)Cl
Canonical_SMILES	COc1cc(/C=C/C(=O)Nc2ccc(cc2)I)ccc1OS(=O)(=O)c1ccc(cc1)Cl
InChI	1/C22H17ClINO5S/c1-29-21-14-15(3-13-22(26)25-18-8-6-17(24)7-9-18)2-12-20(21)30-31(27,28)19-10-4-16(23)5-11-19/h2-14H,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H17ClINO5S/c1-29-21-14-15(3-13-22(26)25-18-8-6-17(24)7-9-18)2-12-20(21)30-31(27,28)19-10-4-16(23)5-11-19/h2-14H,1H3,(H,25,26)/b13-3+
AuxInfo	1/1/N:22,1,19,7,8,9,10,2,3,5,6,4,20,11,12,17,18,13,16,14,15,21,30,31,23,24,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:31.6/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOOOOSClIHHHHHHHHHHHHHHHHH/rB:;;d1;;;d5;s6;d2;s3;;s1d11;s2d3;s4;s11d14;s5d6;s7d8;s9d10;s12;w19;s20;;s13s21;d21;;;s15s22;s14;s16d25d26s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s22;s22;s22;s23;/rC:;6.0622,.4925,0;5.1925,-1.0088,0;-.8675,.4975,0;-4.1089,.3681,0;-4.9808,1.8681,0;-4.9779,-.1371,0;-5.8498,1.3629,0;6.932,-.0114,0;6.0623,-1.5127,0;.8675,1.5027,0;.8675,.4975,0;5.1969,-.0088,0;-.8675,1.5027,0;0,2.0104,0;-4.1147,1.3681,0;-5.8528,.3578,0;6.9365,-1.0165,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;4.3316,.4925,0;3.4634,-1.0063,0;-3.7527,2.7352,0;-2.7476,1.0061,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;-6.7173,-.1448,0;7.8018,-1.5178,0;0,-.5,0;6.0622,.9925,0;4.7588,-1.2575,0;-1.3001,.2469,0;-3.6748,.12,0;-4.9815,2.3681,0;-4.975,-.6371,0;-6.2828,1.6129,0;7.3647,.2393,0;6.0601,-2.0127,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.3323,.9925,0;
Duplicates	CHEMBL5196448
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196448.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196448.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196448.sdf