CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193308 (2535797)

Formula C₁₉H₂₅NO₇S

MW 411.47

InChIKey GIIOYAYPKUQIQS-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

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 2.81

logP 4.2597

PSA 114.69

MR 104.833

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.84187

PM7_Total_Energy_ev -5099.47919

PM7_Electronic_Energy_ev -43751.84363

PM7_Dipole_Debye 4.06329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 376.38

PM7_COSMO_Volue_cubic_ang 483.23

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 2.369464406779661

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

SMILES c1cc(c(cc1CCc2cc(c(c(c2)OC)OC)OC)OS(=O)(=O)N)OCC

Canonical_SMILES CCOc1ccc(cc1OS(=O)(=O)N)CCc1cc(OC)c(c(c1)OC)OC

InChI 1/C19H25NO7S/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/h8-12H,5-7H2,1-4H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C19H25NO7S/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/h8-12H,5-7H2,1-4H3,(H2,20,21,22)

AuxInfo 1/1/N:13,14,15,16,19,17,18,1,2,3,4,5,6,7,8,11,9,10,12,20,21,22,23,24,25,26,27,28/E:(2,3)(11,12)(17,18)(21,22)(23,24)/F:m/E:m/CRV:28.6/rA:53nCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;s3d8;d9s10;;;;;s6;s7s17;s13;;;;s9s14;s10s15;s12s16;s8s19;s11;s20d21d22s27;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.3287,-.505,0;3.459,-2.0063,0;.8675,.4975,0;3.4634,-1.0063,0;-.8675,1.5027,0;5.1985,-1.0089,0;4.3288,-2.5102,0;0,2.0104,0;5.203,-2.014,0;-4.1147,1.3681,0;6.0623,.4924,0;5.1883,-4.0139,0;6.935,-2.0165,0;1.7328,-.0038,0;2.5981,-.505,0;-3.2502,1.8707,0;1.7321,4.7604,0;.366,5.1264,0;1.366,3.3944,0;6.0638,-.5076,0;4.3244,-3.5101,0;6.0683,-2.5152,0;-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;4.3287,-.005,0;3.0253,-2.255,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;5.5623,.4917,0;6.5623,.4932,0;6.0615,.9924,0;5.4402,-3.582,0;4.9364,-4.4459,0;5.6202,-4.2659,0;6.6857,-1.5831,0;7.1844,-2.4499,0;7.3684,-1.7671,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.9989,1.4384,0;-3.5014,2.3029,0;2.1651,4.5104,0;1.7321,5.2604,0;

Duplicates CHEMBL5193308

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193308.sdf

Formula	C₁₉H₂₅NO₇S
MW	411.47
InChIKey	GIIOYAYPKUQIQS-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
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	2.81
logP	4.2597
PSA	114.69
MR	104.833
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.84187
PM7_Total_Energy_ev	-5099.47919
PM7_Electronic_Energy_ev	-43751.84363
PM7_Dipole_Debye	4.06329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	376.38
PM7_COSMO_Volue_cubic_ang	483.23
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	2.369464406779661
OPENEYE_Name	[2-ethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate
SMILES	c1cc(c(cc1CCc2cc(c(c(c2)OC)OC)OC)OS(=O)(=O)N)OCC
Canonical_SMILES	CCOc1ccc(cc1OS(=O)(=O)N)CCc1cc(OC)c(c(c1)OC)OC
InChI	1/C19H25NO7S/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/h8-12H,5-7H2,1-4H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C19H25NO7S/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/h8-12H,5-7H2,1-4H3,(H2,20,21,22)
AuxInfo	1/1/N:13,14,15,16,19,17,18,1,2,3,4,5,6,7,8,11,9,10,12,20,21,22,23,24,25,26,27,28/E:(2,3)(11,12)(17,18)(21,22)(23,24)/F:m/E:m/CRV:28.6/rA:53nCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s4;d5;s3d8;d9s10;;;;;s6;s7s17;s13;;;;s9s14;s10s15;s12s16;s8s19;s11;s20d21d22s27;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.3287,-.505,0;3.459,-2.0063,0;.8675,.4975,0;3.4634,-1.0063,0;-.8675,1.5027,0;5.1985,-1.0089,0;4.3288,-2.5102,0;0,2.0104,0;5.203,-2.014,0;-4.1147,1.3681,0;6.0623,.4924,0;5.1883,-4.0139,0;6.935,-2.0165,0;1.7328,-.0038,0;2.5981,-.505,0;-3.2502,1.8707,0;1.7321,4.7604,0;.366,5.1264,0;1.366,3.3944,0;6.0638,-.5076,0;4.3244,-3.5101,0;6.0683,-2.5152,0;-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;4.3287,-.005,0;3.0253,-2.255,0;-4.366,1.8004,0;-3.8634,.9358,0;-4.547,1.1168,0;5.5623,.4917,0;6.5623,.4932,0;6.0615,.9924,0;5.4402,-3.582,0;4.9364,-4.4459,0;5.6202,-4.2659,0;6.6857,-1.5831,0;7.1844,-2.4499,0;7.3684,-1.7671,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;-2.9989,1.4384,0;-3.5014,2.3029,0;2.1651,4.5104,0;1.7321,5.2604,0;
Duplicates	CHEMBL5193308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193308.sdf