CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193464 (2535960)

Formula C₂₀H₂₅NO₇S

MW 423.48

InChIKey MWOULLGJLLWAFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.1574

PSA 91.91

MR 110.939

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.63656

PM7_Total_Energy_ev -5221.52406

PM7_Electronic_Energy_ev -45983.14935

PM7_Dipole_Debye 6.4838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 384.19

PM7_COSMO_Volue_cubic_ang 506.53

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.554

PM7_Electronigativity_ev 4.554

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.433573808965032

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

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

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

InChI 1/C20H25NO7S/c1-21(2)29(22,23)28-17-11-14(9-10-16(17)24-3)7-8-15-12-18(25-4)20(27-6)19(13-15)26-5/h7-13H,1-6H3

InChI_3D 1S/C20H25NO7S/c1-21(2)29(22,23)28-17-11-14(9-10-16(17)24-3)7-8-15-12-18(25-4)20(27-6)19(13-15)26-5/h7-13H,1-6H3/b8-7-

AuxInfo 1/0/N:15,16,17,18,19,20,13,14,1,2,3,4,5,6,7,8,11,9,10,12,21,22,23,24,25,26,27,28,29/E:(1,2)(4,5)(12,13)(18,19)(22,23)(25,26)/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;s3d8;d9s10;s6;s7w13;;;;;;;s15s16;;;s8s17;s9s18;s10s19;s12s20;s11;s21d22d23s28;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;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;-2.5981,4.2604,0;-1.732,5.7604,0;-2.5995,1.4976,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;-1.735,2.0001,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;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;-2.8481,4.6934,0;-2.3481,3.8274,0;-3.0311,4.0104,0;-2.232,5.7604,0;-1.232,5.7604,0;-1.732,6.2604,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;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;

Duplicates CHEMBL5193464

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193464.sdf

Formula	C₂₀H₂₅NO₇S
MW	423.48
InChIKey	MWOULLGJLLWAFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.1574
PSA	91.91
MR	110.939
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.63656
PM7_Total_Energy_ev	-5221.52406
PM7_Electronic_Energy_ev	-45983.14935
PM7_Dipole_Debye	6.4838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	384.19
PM7_COSMO_Volue_cubic_ang	506.53
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.554
PM7_Electronigativity_ev	4.554
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.433573808965032
OPENEYE_Name	[2-methoxy-5-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl] ~{N},~{N}-dimethylsulfamate
SMILES	c1cc(c(cc1C=Cc2cc(c(c(c2)OC)OC)OC)OS(=O)(=O)N(C)C)OC
Canonical_SMILES	COc1ccc(cc1OS(=O)(=O)N(C)C)/C=Cc1cc(OC)c(c(c1)OC)OC
InChI	1/C20H25NO7S/c1-21(2)29(22,23)28-17-11-14(9-10-16(17)24-3)7-8-15-12-18(25-4)20(27-6)19(13-15)26-5/h7-13H,1-6H3
InChI_3D	1S/C20H25NO7S/c1-21(2)29(22,23)28-17-11-14(9-10-16(17)24-3)7-8-15-12-18(25-4)20(27-6)19(13-15)26-5/h7-13H,1-6H3/b8-7-
AuxInfo	1/0/N:15,16,17,18,19,20,13,14,1,2,3,4,5,6,7,8,11,9,10,12,21,22,23,24,25,26,27,28,29/E:(1,2)(4,5)(12,13)(18,19)(22,23)(25,26)/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;s3d8;d9s10;s6;s7w13;;;;;;;s15s16;;;s8s17;s9s18;s10s19;s12s20;s11;s21d22d23s28;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;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;-2.5981,4.2604,0;-1.732,5.7604,0;-2.5995,1.4976,0;2.5895,-4.5051,0;5.1955,-.0063,0;5.2001,-4.014,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;-1.735,2.0001,0;3.4577,-4.0089,0;5.197,-1.0063,0;5.2015,-3.014,0;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;-2.8481,4.6934,0;-2.3481,3.8274,0;-3.0311,4.0104,0;-2.232,5.7604,0;-1.232,5.7604,0;-1.732,6.2604,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;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;
Duplicates	CHEMBL5193464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193464.sdf