CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186201 (100752)

Formula C₂₀H₂₅NO₈S

MW 439.48

InChIKey UAONWMUTJOMGEY-NPQUBYNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.6572

PSA 128.77

MR 109.822

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.99898

PM7_Total_Energy_ev -5518.67178

PM7_Electronic_Energy_ev -44970.06793

PM7_Dipole_Debye 4.96262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 431.79

PM7_COSMO_Volue_cubic_ang 509.97

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 2.6180008194571918

OPENEYE_Name [5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxo-propyl]-2-methoxy-phenyl] hydrogen sulfate

SMILES c1cc(c(cc1CCNC(=O)CCc2ccc(c(c2)OS(=O)(=O)O)OC)OC)OC

Canonical_SMILES COc1cc(CCNC(=O)CCc2ccc(c(c2)OS(=O)(=O)O)OC)ccc1OC

InChI 1/C20H25NO8S/c1-26-16-7-5-15(12-18(16)28-3)10-11-21-20(22)9-6-14-4-8-17(27-2)19(13-14)29-30(23,24)25/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,21,22)(H,23,24,25)/f/h21,23H

InChI_3D 1S/C20H25NO8S/c1-26-16-7-5-15(12-18(16)28-3)10-11-21-20(22)9-6-14-4-8-17(27-2)19(13-14)29-30(23,24)25/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,21,22)(H,23,24,25)

AuxInfo 1/1/N:14,15,16,2,1,17,3,4,19,18,20,5,6,8,7,9,10,11,12,13,21,22,23,24,25,26,27,28,29,30/E:(23,24,25)/F:14,15,16,2,1,17,3,4,19,18,20,5,6,8,7,9,10,11,12,13,21,22,25,23,24,26,27,28,29,30/E:(24,25)/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;s8;s7;s13s17;s18;s13s20;d13;;;;s9s14;s10s15;s11s16;s12;d23d24s25s29;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;7.7935,-1.5138,0;-.8675,.4975,0;8.661,-2.0113,0;.8675,1.5027,0;6.926,-3.0165,0;.8675,.4975,0;6.926,-2.0113,0;-.8675,1.5027,0;8.661,-3.0165,0;0,2.0104,0;7.7935,-3.5242,0;4.3301,-.5075,0;-2.3886,3.3732,0;9.5315,-4.5139,0;.866,3.5104,0;6.0607,-1.51,0;1.7328,-.0038,0;5.1954,-1.0088,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3316,.4925,0;6.4275,-4.9082,0;7.4275,-6.6402,0;6.0615,-6.2742,0;-2.3856,2.3732,0;9.5285,-3.5139,0;0,3.0104,0;7.7935,-5.2742,0;6.9275,-5.7742,0;0,-.5,0;7.7935,-1.0138,0;-1.3001,.2469,0;9.0937,-1.7607,0;1.3012,1.7514,0;6.4923,-3.2652,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;9.0315,-4.5154,0;10.0315,-4.5125,0;9.533,-5.0139,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8101,-1.9427,0;6.3114,-1.0774,0;1.9834,.4289,0;1.4822,-.4364,0;5.4461,-.5761,0;4.9448,-1.4414,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;5.6285,-6.0242,0;

Duplicates ChEBI186201

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186201.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186201.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186201.sdf

Formula	C₂₀H₂₅NO₈S
MW	439.48
InChIKey	UAONWMUTJOMGEY-NPQUBYNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.6572
PSA	128.77
MR	109.822
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.99898
PM7_Total_Energy_ev	-5518.67178
PM7_Electronic_Energy_ev	-44970.06793
PM7_Dipole_Debye	4.96262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	431.79
PM7_COSMO_Volue_cubic_ang	509.97
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	2.6180008194571918
OPENEYE_Name	[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxo-propyl]-2-methoxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1CCNC(=O)CCc2ccc(c(c2)OS(=O)(=O)O)OC)OC)OC
Canonical_SMILES	COc1cc(CCNC(=O)CCc2ccc(c(c2)OS(=O)(=O)O)OC)ccc1OC
InChI	1/C20H25NO8S/c1-26-16-7-5-15(12-18(16)28-3)10-11-21-20(22)9-6-14-4-8-17(27-2)19(13-14)29-30(23,24)25/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,21,22)(H,23,24,25)/f/h21,23H
InChI_3D	1S/C20H25NO8S/c1-26-16-7-5-15(12-18(16)28-3)10-11-21-20(22)9-6-14-4-8-17(27-2)19(13-14)29-30(23,24)25/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,21,22)(H,23,24,25)
AuxInfo	1/1/N:14,15,16,2,1,17,3,4,19,18,20,5,6,8,7,9,10,11,12,13,21,22,23,24,25,26,27,28,29,30/E:(23,24,25)/F:14,15,16,2,1,17,3,4,19,18,20,5,6,8,7,9,10,11,12,13,21,22,25,23,24,26,27,28,29,30/E:(24,25)/CRV:30.6/rA:55nCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;s8;s7;s13s17;s18;s13s20;d13;;;;s9s14;s10s15;s11s16;s12;d23d24s25s29;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;/rC:;7.7935,-1.5138,0;-.8675,.4975,0;8.661,-2.0113,0;.8675,1.5027,0;6.926,-3.0165,0;.8675,.4975,0;6.926,-2.0113,0;-.8675,1.5027,0;8.661,-3.0165,0;0,2.0104,0;7.7935,-3.5242,0;4.3301,-.5075,0;-2.3886,3.3732,0;9.5315,-4.5139,0;.866,3.5104,0;6.0607,-1.51,0;1.7328,-.0038,0;5.1954,-1.0088,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3316,.4925,0;6.4275,-4.9082,0;7.4275,-6.6402,0;6.0615,-6.2742,0;-2.3856,2.3732,0;9.5285,-3.5139,0;0,3.0104,0;7.7935,-5.2742,0;6.9275,-5.7742,0;0,-.5,0;7.7935,-1.0138,0;-1.3001,.2469,0;9.0937,-1.7607,0;1.3012,1.7514,0;6.4923,-3.2652,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;9.0315,-4.5154,0;10.0315,-4.5125,0;9.533,-5.0139,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8101,-1.9427,0;6.3114,-1.0774,0;1.9834,.4289,0;1.4822,-.4364,0;5.4461,-.5761,0;4.9448,-1.4414,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;5.6285,-6.0242,0;
Duplicates	ChEBI186201
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186201.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186201.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186201.sdf