CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186354 (2528207)

Formula C₁₇H₂₁NO₆S

MW 367.42

InChIKey VXZBNPBWLFQKGD-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.861

PSA 105.46

MR 93.5344

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.79838

PM7_Total_Energy_ev -4504.70255

PM7_Electronic_Energy_ev -36021.85339

PM7_Dipole_Debye 2.11104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 339.82

PM7_COSMO_Volue_cubic_ang 431.94

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.4037239746717787

OPENEYE_Name [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate

SMILES c1cc(cc(c1)OS(=O)(=O)N)CCc2cc(c(c(c2)OC)OC)OC

Canonical_SMILES COc1cc(CCc2cccc(c2)OS(=O)(=O)N)cc(c1OC)OC

InChI 1/C17H21NO6S/c1-21-15-10-13(11-16(22-2)17(15)23-3)8-7-12-5-4-6-14(9-12)24-25(18,19)20/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C17H21NO6S/c1-21-15-10-13(11-16(22-2)17(15)23-3)8-7-12-5-4-6-14(9-12)24-25(18,19)20/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20)

AuxInfo 1/1/N:13,14,15,1,2,3,16,17,4,5,6,7,8,9,10,11,12,18,19,20,21,22,23,24,25/E:(1,2)(10,11)(15,16)(19,20)(21,22)/F:m/E:m/CRV:25.6/rA:46nCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;;;;s7;s8s16;;;;s10s13;s11s14;s12s15;s9;s18d19d20s24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.459,-2.0063,0;4.3287,-.505,0;.8675,.4975,0;3.4634,-1.0063,0;0,2.0104,0;4.3288,-2.5102,0;5.1985,-1.0089,0;5.203,-2.014,0;3.4562,-4.0063,0;6.0623,.4924,0;6.0668,-3.5152,0;1.7328,-.0038,0;2.5981,-.505,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;4.3244,-3.5101,0;6.0638,-.5076,0;6.0683,-2.5152,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0253,-2.255,0;4.3287,-.005,0;3.2081,-3.5722,0;3.0221,-4.2544,0;3.7043,-4.4404,0;5.5623,.4917,0;6.5623,.4932,0;6.0615,.9924,0;5.5668,-3.5145,0;6.5668,-3.516,0;6.0661,-4.0152,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.1651,4.5104,0;-1.7321,5.2604,0;

Duplicates CHEMBL5186354

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186354.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186354.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186354.sdf

Formula	C₁₇H₂₁NO₆S
MW	367.42
InChIKey	VXZBNPBWLFQKGD-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.861
PSA	105.46
MR	93.5344
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.79838
PM7_Total_Energy_ev	-4504.70255
PM7_Electronic_Energy_ev	-36021.85339
PM7_Dipole_Debye	2.11104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	339.82
PM7_COSMO_Volue_cubic_ang	431.94
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.4037239746717787
OPENEYE_Name	[3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate
SMILES	c1cc(cc(c1)OS(=O)(=O)N)CCc2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	COc1cc(CCc2cccc(c2)OS(=O)(=O)N)cc(c1OC)OC
InChI	1/C17H21NO6S/c1-21-15-10-13(11-16(22-2)17(15)23-3)8-7-12-5-4-6-14(9-12)24-25(18,19)20/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C17H21NO6S/c1-21-15-10-13(11-16(22-2)17(15)23-3)8-7-12-5-4-6-14(9-12)24-25(18,19)20/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20)
AuxInfo	1/1/N:13,14,15,1,2,3,16,17,4,5,6,7,8,9,10,11,12,18,19,20,21,22,23,24,25/E:(1,2)(10,11)(15,16)(19,20)(21,22)/F:m/E:m/CRV:25.6/rA:46nCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;;;;s7;s8s16;;;;s10s13;s11s14;s12s15;s9;s18d19d20s24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.459,-2.0063,0;4.3287,-.505,0;.8675,.4975,0;3.4634,-1.0063,0;0,2.0104,0;4.3288,-2.5102,0;5.1985,-1.0089,0;5.203,-2.014,0;3.4562,-4.0063,0;6.0623,.4924,0;6.0668,-3.5152,0;1.7328,-.0038,0;2.5981,-.505,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;4.3244,-3.5101,0;6.0638,-.5076,0;6.0683,-2.5152,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0253,-2.255,0;4.3287,-.005,0;3.2081,-3.5722,0;3.0221,-4.2544,0;3.7043,-4.4404,0;5.5623,.4917,0;6.5623,.4932,0;6.0615,.9924,0;5.5668,-3.5145,0;6.5668,-3.516,0;6.0661,-4.0152,0;1.4822,-.4364,0;1.9834,.4289,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.1651,4.5104,0;-1.7321,5.2604,0;
Duplicates	CHEMBL5186354
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186354.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186354.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186354.sdf