CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197368 (2540236)

Formula C₁₈H₂₄N₂O₆S

MW 396.46

InChIKey YJBIZBPPJHRLJA-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

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 2.29

logP 3.9757

PSA 117.49

MR 102.84

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.17563

PM7_Total_Energy_ev -4854.15273

PM7_Electronic_Energy_ev -41131.29185

PM7_Dipole_Debye 6.80231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 362.11

PM7_COSMO_Volue_cubic_ang 462.46

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.274821140087699

OPENEYE_Name 1,2,3-trimethoxy-5-[2-[4-methoxy-3-(sulfamoylamino)phenyl]ethyl]benzene

SMILES c1cc(c(cc1CCc2cc(c(c(c2)OC)OC)OC)NS(=O)(=O)N)OC

Canonical_SMILES COc1cc(CCc2ccc(c(c2)NS(=O)(=O)N)OC)cc(c1OC)OC

InChI 1/C18H24N2O6S/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/h7-11,20H,5-6H2,1-4H3,(H2,19,21,22)/f/h19H2

InChI_3D 1S/C18H24N2O6S/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/h7-11,20H,5-6H2,1-4H3,(H2,19,21,22)

AuxInfo 1/1/N:13,14,15,16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,23,24,25,26,27/E:(2,3)(10,11)(16,17)(21,22)(24,25)/F:m/E:m/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;;;;;s6;s7s17;;s8;;;s9s13;s10s14;s11s15;s12s16;s19s20d21d22;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,-3.4975,0;-.8675,-3.4975,0;;0,-3,0;.8675,1.5027,0;0,2.0104,0;.8675,-4.5027,0;-.8675,-4.5027,0;0,-5.0104,0;-.866,3.5104,0;2.5995,-4.4976,0;-2.5995,-4.4976,0;.866,-6.5104,0;0,-1,0;0,-2,0;3.1021,2.3621,0;1.735,2.0001,0;2.097,.633,0;3.4641,.995,0;0,3.0104,0;1.735,-5.0001,0;-1.735,-5.0001,0;0,-6.0104,0;2.5995,1.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3001,-3.2469,0;-1.3001,-3.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.3483,-4.0653,0;2.8508,-4.9299,0;3.0318,-4.2463,0;-2.3483,-4.0653,0;-2.8508,-4.9299,0;-3.0318,-4.2463,0;.616,-6.9434,0;1.116,-6.0774,0;1.299,-6.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;3.6021,2.3607,0;2.8534,2.7959,0;1.7365,2.5001,0;

Duplicates CHEMBL5197368

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197368.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197368.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197368.sdf

Formula	C₁₈H₂₄N₂O₆S
MW	396.46
InChIKey	YJBIZBPPJHRLJA-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
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	2.29
logP	3.9757
PSA	117.49
MR	102.84
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.17563
PM7_Total_Energy_ev	-4854.15273
PM7_Electronic_Energy_ev	-41131.29185
PM7_Dipole_Debye	6.80231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	362.11
PM7_COSMO_Volue_cubic_ang	462.46
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.274821140087699
OPENEYE_Name	1,2,3-trimethoxy-5-[2-[4-methoxy-3-(sulfamoylamino)phenyl]ethyl]benzene
SMILES	c1cc(c(cc1CCc2cc(c(c(c2)OC)OC)OC)NS(=O)(=O)N)OC
Canonical_SMILES	COc1cc(CCc2ccc(c(c2)NS(=O)(=O)N)OC)cc(c1OC)OC
InChI	1/C18H24N2O6S/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/h7-11,20H,5-6H2,1-4H3,(H2,19,21,22)/f/h19H2
InChI_3D	1S/C18H24N2O6S/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/h7-11,20H,5-6H2,1-4H3,(H2,19,21,22)
AuxInfo	1/1/N:13,14,15,16,17,18,1,2,3,4,5,6,7,8,9,10,11,12,19,20,21,22,23,24,25,26,27/E:(2,3)(10,11)(16,17)(21,22)(24,25)/F:m/E:m/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;;;;;s6;s7s17;;s8;;;s9s13;s10s14;s11s15;s12s16;s19s20d21d22;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,-3.4975,0;-.8675,-3.4975,0;;0,-3,0;.8675,1.5027,0;0,2.0104,0;.8675,-4.5027,0;-.8675,-4.5027,0;0,-5.0104,0;-.866,3.5104,0;2.5995,-4.4976,0;-2.5995,-4.4976,0;.866,-6.5104,0;0,-1,0;0,-2,0;3.1021,2.3621,0;1.735,2.0001,0;2.097,.633,0;3.4641,.995,0;0,3.0104,0;1.735,-5.0001,0;-1.735,-5.0001,0;0,-6.0104,0;2.5995,1.4976,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3001,-3.2469,0;-1.3001,-3.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.3483,-4.0653,0;2.8508,-4.9299,0;3.0318,-4.2463,0;-2.3483,-4.0653,0;-2.8508,-4.9299,0;-3.0318,-4.2463,0;.616,-6.9434,0;1.116,-6.0774,0;1.299,-6.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;3.6021,2.3607,0;2.8534,2.7959,0;1.7365,2.5001,0;
Duplicates	CHEMBL5197368
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197368.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197368.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197368.sdf