CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188891 (2530903)

Formula C₁₉H₂₃NO₇S

MW 409.45

InChIKey GIDGKXPUOUGDFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.2061

PSA 100.7

MR 106.038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.45061

PM7_Total_Energy_ev -5071.66402

PM7_Electronic_Energy_ev -43282.53564

PM7_Dipole_Debye 6.42916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 367.54

PM7_COSMO_Volue_cubic_ang 481.3

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.4873053273879373

OPENEYE_Name [2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] ~{N}-methylsulfamate

SMILES c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)OS(=O)(=O)NC)OC

Canonical_SMILES COc1ccc(cc1OS(=O)(=O)NC)/C=Cc1cc(OC)c(c(c1)OC)OC

InChI 1/C19H23NO7S/c1-20-28(21,22)27-16-10-13(8-9-15(16)23-2)6-7-14-11-17(24-3)19(26-5)18(12-14)25-4/h6-12,20H,1-5H3

InChI_3D 1S/C19H23NO7S/c1-20-28(21,22)27-16-10-13(8-9-15(16)23-2)6-7-14-11-17(24-3)19(26-5)18(12-14)25-4/h6-12,20H,1-5H3/b7-6-

AuxInfo 1/0/N:15,16,17,18,19,13,14,1,2,3,4,5,6,7,8,11,9,10,12,20,21,22,23,24,25,26,27,28/E:(3,4)(11,12)(17,18)(21,22)(24,25)/CRV:28.6/rA:51nCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;s3d8;d9s10;s6;s7w13;;;;;;s15;;;s8s16;s9s17;s10s18;s12s19;s11;s20d21d22s27;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;3.4621,-3.0089,0;4.3318,-1.5076,0;0,2.0104,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5981,3.5104,0;-2.3886,3.3732,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;1.7321,4.0104,0;1.366,2.6444,0;.366,4.3764,0;-2.3856,2.3732,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;0,3.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;1.298,-1.2531,0;2.8481,3.9434,0;2.3481,3.0774,0;3.0311,3.2604,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;1.7321,4.5104,0;

Duplicates CHEMBL5188891

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188891.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188891.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188891.sdf

Formula	C₁₉H₂₃NO₇S
MW	409.45
InChIKey	GIDGKXPUOUGDFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.2061
PSA	100.7
MR	106.038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.45061
PM7_Total_Energy_ev	-5071.66402
PM7_Electronic_Energy_ev	-43282.53564
PM7_Dipole_Debye	6.42916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	367.54
PM7_COSMO_Volue_cubic_ang	481.3
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.4873053273879373
OPENEYE_Name	[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] ~{N}-methylsulfamate
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)OS(=O)(=O)NC)OC
Canonical_SMILES	COc1ccc(cc1OS(=O)(=O)NC)/C=Cc1cc(OC)c(c(c1)OC)OC
InChI	1/C19H23NO7S/c1-20-28(21,22)27-16-10-13(8-9-15(16)23-2)6-7-14-11-17(24-3)19(26-5)18(12-14)25-4/h6-12,20H,1-5H3
InChI_3D	1S/C19H23NO7S/c1-20-28(21,22)27-16-10-13(8-9-15(16)23-2)6-7-14-11-17(24-3)19(26-5)18(12-14)25-4/h6-12,20H,1-5H3/b7-6-
AuxInfo	1/0/N:15,16,17,18,19,13,14,1,2,3,4,5,6,7,8,11,9,10,12,20,21,22,23,24,25,26,27,28/E:(3,4)(11,12)(17,18)(21,22)(24,25)/CRV:28.6/rA:51nCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;s3d8;d9s10;s6;s7w13;;;;;;s15;;;s8s16;s9s17;s10s18;s12s19;s11;s20d21d22s27;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;2.5923,-2.505,0;3.462,-1.0037,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;3.4621,-3.0089,0;4.3318,-1.5076,0;0,2.0104,0;4.3362,-2.5127,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5981,3.5104,0;-2.3886,3.3732,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;1.7321,4.0104,0;1.366,2.6444,0;.366,4.3764,0;-2.3856,2.3732,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;0,3.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1586,-2.7538,0;3.462,-.5037,0;2.1662,.2456,0;1.298,-1.2531,0;2.8481,3.9434,0;2.3481,3.0774,0;3.0311,3.2604,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.3414,-4.071,0;2.1554,-4.7532,0;2.8376,-4.9392,0;5.6955,-.0056,0;4.6955,-.0071,0;5.1948,.4937,0;4.7001,-4.0133,0;5.7001,-4.0147,0;5.1994,-4.514,0;1.7321,4.5104,0;
Duplicates	CHEMBL5188891
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188891.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188891.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188891.sdf