CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186656 (2528522)

Formula C₁₈H₂₂N₂O₆S

MW 394.44

InChIKey GCUOOLTVJBNSPC-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.3609

PSA 117.49

MR 103.95

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.10175

PM7_Total_Energy_ev -4826.401

PM7_Electronic_Energy_ev -40844.72486

PM7_Dipole_Debye 4.739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 349.53

PM7_COSMO_Volue_cubic_ang 457.83

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 2.512409667797403

OPENEYE_Name 1,2,3-trimethoxy-5-[(~{Z})-2-[4-methoxy-3-(sulfamoylamino)phenyl]vinyl]benzene

SMILES c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)NS(=O)(=O)N)OC

Canonical_SMILES COc1cc(/C=Cc2ccc(c(c2)NS(=O)(=O)N)OC)cc(c1OC)OC

InChI 1/C18H22N2O6S/c1-23-15-8-7-12(9-14(15)20-27(19,21)22)5-6-13-10-16(24-2)18(26-4)17(11-13)25-3/h5-11,20H,1-4H3,(H2,19,21,22)/f/h19H2

InChI_3D 1S/C18H22N2O6S/c1-23-15-8-7-12(9-14(15)20-27(19,21)22)5-6-13-10-16(24-2)18(26-4)17(11-13)25-3/h5-11,20H,1-4H3,(H2,19,21,22)/b6-5-

AuxInfo 1/1/N:15,16,17,18,13,14,1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,23,24,25,26,27/E:(2,3)(10,11)(16,17)(21,22)(24,25)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s6;s7w13;;;;;;s8;;;s9s15;s10s16;s11s17;s12s18;s19s20d21d22;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-1.7335,-2.9975,0;.0015,-2.9975,0;;-.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;-1.7335,-4.0027,0;.0015,-4.0027,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;-.866,3.5104,0;-3.4656,-3.9976,0;.8719,-5.5001,0;-1.732,-6.0104,0;3.1021,2.3621,0;1.735,2.0001,0;2.097,.633,0;3.4641,.995,0;0,3.0104,0;-2.601,-4.5001,0;.869,-4.5001,0;-.866,-5.5104,0;2.5995,1.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.1662,-2.7469,0;.4341,-2.7469,0;.433,-1.25,0;-1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.2143,-3.5653,0;-3.7168,-4.4299,0;-3.8978,-3.7463,0;.3719,-5.5016,0;1.3719,-5.4987,0;.8734,-6.0001,0;-1.982,-5.5774,0;-1.482,-6.4434,0;-2.1651,-6.2604,0;3.6021,2.3607,0;2.8534,2.7959,0;1.7365,2.5001,0;

Duplicates CHEMBL5186656;CHEMBL5193980

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186656.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186656.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186656.sdf

Formula	C₁₈H₂₂N₂O₆S
MW	394.44
InChIKey	GCUOOLTVJBNSPC-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.3609
PSA	117.49
MR	103.95
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.10175
PM7_Total_Energy_ev	-4826.401
PM7_Electronic_Energy_ev	-40844.72486
PM7_Dipole_Debye	4.739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	349.53
PM7_COSMO_Volue_cubic_ang	457.83
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	2.512409667797403
OPENEYE_Name	1,2,3-trimethoxy-5-[(~{Z})-2-[4-methoxy-3-(sulfamoylamino)phenyl]vinyl]benzene
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)NS(=O)(=O)N)OC
Canonical_SMILES	COc1cc(/C=Cc2ccc(c(c2)NS(=O)(=O)N)OC)cc(c1OC)OC
InChI	1/C18H22N2O6S/c1-23-15-8-7-12(9-14(15)20-27(19,21)22)5-6-13-10-16(24-2)18(26-4)17(11-13)25-3/h5-11,20H,1-4H3,(H2,19,21,22)/f/h19H2
InChI_3D	1S/C18H22N2O6S/c1-23-15-8-7-12(9-14(15)20-27(19,21)22)5-6-13-10-16(24-2)18(26-4)17(11-13)25-3/h5-11,20H,1-4H3,(H2,19,21,22)/b6-5-
AuxInfo	1/1/N:15,16,17,18,13,14,1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,23,24,25,26,27/E:(2,3)(10,11)(16,17)(21,22)(24,25)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s6;s7w13;;;;;;s8;;;s9s15;s10s16;s11s17;s12s18;s19s20d21d22;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-1.7335,-2.9975,0;.0015,-2.9975,0;;-.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;-1.7335,-4.0027,0;.0015,-4.0027,0;-.866,-4.5104,0;0,-1,0;-.866,-1.5,0;-.866,3.5104,0;-3.4656,-3.9976,0;.8719,-5.5001,0;-1.732,-6.0104,0;3.1021,2.3621,0;1.735,2.0001,0;2.097,.633,0;3.4641,.995,0;0,3.0104,0;-2.601,-4.5001,0;.869,-4.5001,0;-.866,-5.5104,0;2.5995,1.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.1662,-2.7469,0;.4341,-2.7469,0;.433,-1.25,0;-1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.2143,-3.5653,0;-3.7168,-4.4299,0;-3.8978,-3.7463,0;.3719,-5.5016,0;1.3719,-5.4987,0;.8734,-6.0001,0;-1.982,-5.5774,0;-1.482,-6.4434,0;-2.1651,-6.2604,0;3.6021,2.3607,0;2.8534,2.7959,0;1.7365,2.5001,0;
Duplicates	CHEMBL5186656;CHEMBL5193980
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186656.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186656.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186656.sdf