CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190192 (2532367)

Formula C₁₉H₂₃NO₇S

MW 409.45

InChIKey OLZYETOBYVDFNY-HPHMPNDVNA-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 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.6449

PSA 114.69

MR 105.943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.78769

PM7_Total_Energy_ev -5071.76923

PM7_Electronic_Energy_ev -43059.92294

PM7_Dipole_Debye 3.99239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 370.92

PM7_COSMO_Volue_cubic_ang 479.75

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.543985920492191

OPENEYE_Name [2-ethoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] sulfamate

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

Canonical_SMILES CCOc1ccc(cc1OS(=O)(=O)N)/C=Cc1cc(OC)c(c(c1)OC)OC

InChI 1/C19H23NO7S/c1-5-26-15-9-8-13(10-16(15)27-28(20,21)22)6-7-14-11-17(23-2)19(25-4)18(12-14)24-3/h6-12H,5H2,1-4H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C19H23NO7S/c1-5-26-15-9-8-13(10-16(15)27-28(20,21)22)6-7-14-11-17(23-2)19(25-4)18(12-14)24-3/h6-12H,5H2,1-4H3,(H2,20,21,22)/b7-6-

AuxInfo 1/1/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:(2,3)(11,12)(17,18)(21,22)(23,24)/F:m/E:m/CRV:28.6/rA:51nCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;s3d8;d9s10;s6;s7w13;;;;;s15;;;;s9s16;s10s17;s12s18;s8s19;s11;s20d21d22s27;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;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;-4.1147,1.3681,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-3.2502,1.8707,0;1.7321,4.7604,0;.366,5.1264,0;1.366,3.3944,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;-2.3856,2.3732,0;0,3.7604,0;.866,4.2604,0;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;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;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;-2.9989,1.4384,0;-3.5014,2.3029,0;2.1651,4.5104,0;1.7321,5.2604,0;

Duplicates CHEMBL5190192;CHEMBL5200390

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190192.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190192.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190192.sdf

Formula	C₁₉H₂₃NO₇S
MW	409.45
InChIKey	OLZYETOBYVDFNY-HPHMPNDVNA-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	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.6449
PSA	114.69
MR	105.943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.78769
PM7_Total_Energy_ev	-5071.76923
PM7_Electronic_Energy_ev	-43059.92294
PM7_Dipole_Debye	3.99239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	370.92
PM7_COSMO_Volue_cubic_ang	479.75
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.543985920492191
OPENEYE_Name	[2-ethoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] sulfamate
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)OS(=O)(=O)N)OCC
Canonical_SMILES	CCOc1ccc(cc1OS(=O)(=O)N)/C=Cc1cc(OC)c(c(c1)OC)OC
InChI	1/C19H23NO7S/c1-5-26-15-9-8-13(10-16(15)27-28(20,21)22)6-7-14-11-17(23-2)19(25-4)18(12-14)24-3/h6-12H,5H2,1-4H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C19H23NO7S/c1-5-26-15-9-8-13(10-16(15)27-28(20,21)22)6-7-14-11-17(23-2)19(25-4)18(12-14)24-3/h6-12H,5H2,1-4H3,(H2,20,21,22)/b7-6-
AuxInfo	1/1/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:(2,3)(11,12)(17,18)(21,22)(23,24)/F:m/E:m/CRV:28.6/rA:51nCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;s3d8;d9s10;s6;s7w13;;;;;s15;;;;s9s16;s10s17;s12s18;s8s19;s11;s20d21d22s27;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;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;-4.1147,1.3681,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-3.2502,1.8707,0;1.7321,4.7604,0;.366,5.1264,0;1.366,3.3944,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;-2.3856,2.3732,0;0,3.7604,0;.866,4.2604,0;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;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;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;-2.9989,1.4384,0;-3.5014,2.3029,0;2.1651,4.5104,0;1.7321,5.2604,0;
Duplicates	CHEMBL5190192;CHEMBL5200390
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190192.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190192.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190192.sdf