CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102161_p0_t0 (2325)

Formula C₂₂H₂₂ClN₃O₆S

MW 491.95

InChIKey JPZGNXJCBOMBMR-YJLMOLMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.3951

PSA 142.35

MR 129.865

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.44733

PM7_Total_Energy_ev -5770.32417

PM7_Electronic_Energy_ev -48081.78689

PM7_Dipole_Debye 6.57684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 480.48

PM7_COSMO_Volue_cubic_ang 544.01

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 3.067321964956195

OPENEYE_Name ~{N}-[4-[(~{Z})-[(5-chloro-2,4-dimethoxy-anilino)-sulfanyl-methylene]amino]-2,5-dimethoxy-phenyl]furan-2-carboxamide

SMILES c1cc(oc1)C(=O)Nc2cc(c(cc2OC)N=C(Nc3cc(c(cc3OC)OC)Cl)S)OC

Canonical_SMILES COc1cc(NC(=O)c2ccco2)c(cc1/N=C(/Nc1cc(Cl)c(cc1OC)OC)S)OC

InChI 1/C22H22ClN3O6S/c1-28-17-11-20(31-4)13(8-12(17)23)25-22(33)26-15-10-18(29-2)14(9-19(15)30-3)24-21(27)16-6-5-7-32-16/h5-11H,1-4H3,(H,24,27)(H2,25,26,33)/f/h24-25,33H

InChI_3D 1S/C22H22ClN3O6S/c1-28-17-11-20(31-4)13(8-12(17)23)25-22(33)26-15-10-18(29-2)14(9-19(15)30-3)24-21(27)16-6-5-7-32-16/h5-11H,1-4H3,(H,24,27)(H2,25,26,33)

AuxInfo 1/1/N:22,19,20,21,1,2,7,5,4,3,6,15,10,9,8,16,14,11,12,13,17,18,33,24,25,23,26,31,28,29,30,27,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;d1;d3;s4;d5;s3d9;d4s8;d6s10;s6;s5d14;d2;s16;;;;;;s8w18;s9s17;s10s18;d17;s7s16;s11s19;s12s20;s13s21;s14s22;s18;s15;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s32;/rC:;1.0015,0,0;4.5864,3.8344,0;4.1726,1.8724,0;7.9792,3.1133,0;9.8825,3.7443,0;-.3065,.9518,0;5.3335,3.1619,0;3.4256,2.545,0;8.1839,4.0975,0;3.6363,3.5226,0;5.1304,2.1775,0;9.1345,4.408,0;9.6779,2.7601,0;8.7252,2.4397,0;1.3133,.9518,0;2.2648,1.2595,0;6.4886,4.4525,0;1.942,3.8826,0;5.6657,.5302,0;10.2877,5.7003,0;11.3747,2.4126,0;6.2836,3.4737,0;2.4741,2.2373,0;7.4387,4.7644,0;3.007,.5893,0;.5008,1.5426,0;2.8931,4.1917,0;5.8735,1.5084,0;9.338,5.387,0;10.426,2.0965,0;5.7434,5.1194,0;8.5217,1.4606,0;-.2944,-.4041,0;1.2949,-.4049,0;4.6897,4.3237,0;4.0672,1.3837,0;7.5039,2.9581,0;10.3571,3.9016,0;-.7821,1.1061,0;2.0966,3.4071,0;1.7875,4.3582,0;1.4665,3.7281,0;5.1766,.6341,0;6.1547,.4263,0;5.5617,.0411,0;10.4443,5.2254,0;10.1311,6.1751,0;10.7625,5.8569,0;11.5328,1.9382,0;11.2167,2.8869,0;11.8491,2.5706,0;2.103,2.5724,0;7.5412,5.2537,0;5.8459,5.6088,0;

Duplicates CHEMBL102161_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102161_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102161_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102161_p0_t0.sdf

Formula	C₂₂H₂₂ClN₃O₆S
MW	491.95
InChIKey	JPZGNXJCBOMBMR-YJLMOLMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.3951
PSA	142.35
MR	129.865
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.44733
PM7_Total_Energy_ev	-5770.32417
PM7_Electronic_Energy_ev	-48081.78689
PM7_Dipole_Debye	6.57684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	480.48
PM7_COSMO_Volue_cubic_ang	544.01
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	3.067321964956195
OPENEYE_Name	~{N}-[4-[(~{Z})-[(5-chloro-2,4-dimethoxy-anilino)-sulfanyl-methylene]amino]-2,5-dimethoxy-phenyl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2cc(c(cc2OC)N=C(Nc3cc(c(cc3OC)OC)Cl)S)OC
Canonical_SMILES	COc1cc(NC(=O)c2ccco2)c(cc1/N=C(/Nc1cc(Cl)c(cc1OC)OC)S)OC
InChI	1/C22H22ClN3O6S/c1-28-17-11-20(31-4)13(8-12(17)23)25-22(33)26-15-10-18(29-2)14(9-19(15)30-3)24-21(27)16-6-5-7-32-16/h5-11H,1-4H3,(H,24,27)(H2,25,26,33)/f/h24-25,33H
InChI_3D	1S/C22H22ClN3O6S/c1-28-17-11-20(31-4)13(8-12(17)23)25-22(33)26-15-10-18(29-2)14(9-19(15)30-3)24-21(27)16-6-5-7-32-16/h5-11H,1-4H3,(H,24,27)(H2,25,26,33)
AuxInfo	1/1/N:22,19,20,21,1,2,7,5,4,3,6,15,10,9,8,16,14,11,12,13,17,18,33,24,25,23,26,31,28,29,30,27,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;d1;d3;s4;d5;s3d9;d4s8;d6s10;s6;s5d14;d2;s16;;;;;;s8w18;s9s17;s10s18;d17;s7s16;s11s19;s12s20;s13s21;s14s22;s18;s15;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s32;/rC:;1.0015,0,0;4.5864,3.8344,0;4.1726,1.8724,0;7.9792,3.1133,0;9.8825,3.7443,0;-.3065,.9518,0;5.3335,3.1619,0;3.4256,2.545,0;8.1839,4.0975,0;3.6363,3.5226,0;5.1304,2.1775,0;9.1345,4.408,0;9.6779,2.7601,0;8.7252,2.4397,0;1.3133,.9518,0;2.2648,1.2595,0;6.4886,4.4525,0;1.942,3.8826,0;5.6657,.5302,0;10.2877,5.7003,0;11.3747,2.4126,0;6.2836,3.4737,0;2.4741,2.2373,0;7.4387,4.7644,0;3.007,.5893,0;.5008,1.5426,0;2.8931,4.1917,0;5.8735,1.5084,0;9.338,5.387,0;10.426,2.0965,0;5.7434,5.1194,0;8.5217,1.4606,0;-.2944,-.4041,0;1.2949,-.4049,0;4.6897,4.3237,0;4.0672,1.3837,0;7.5039,2.9581,0;10.3571,3.9016,0;-.7821,1.1061,0;2.0966,3.4071,0;1.7875,4.3582,0;1.4665,3.7281,0;5.1766,.6341,0;6.1547,.4263,0;5.5617,.0411,0;10.4443,5.2254,0;10.1311,6.1751,0;10.7625,5.8569,0;11.5328,1.9382,0;11.2167,2.8869,0;11.8491,2.5706,0;2.103,2.5724,0;7.5412,5.2537,0;5.8459,5.6088,0;
Duplicates	CHEMBL102161_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102161_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102161_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102161_p0_t0.sdf