CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180716 (96505)

Formula C₁₀H₁₄O₅S

MW 246.28

InChIKey LZRUJECSWOAXOK-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 2.528

PSA 81.21

MR 59.1348

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.37832

PM7_Total_Energy_ev -3070.30644

PM7_Electronic_Energy_ev -17123.0051

PM7_Dipole_Debye 4.53901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 269.99

PM7_COSMO_Volue_cubic_ang 278.49

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 2.4013672316384183

OPENEYE_Name 3-(4-methoxyphenyl)propyl hydrogen sulfate

SMILES c1cc(ccc1CCCOS(=O)(=O)O)OC

Canonical_SMILES COc1ccc(cc1)CCCOS(=O)(=O)O

InChI 1/C10H14O5S/c1-14-10-6-4-9(5-7-10)3-2-8-15-16(11,12)13/h4-7H,2-3,8H2,1H3,(H,11,12,13)/f/h11H

InChI_3D 1S/C10H14O5S/c1-14-10-6-4-9(5-7-10)3-2-8-15-16(11,12)13/h4-7H,2-3,8H2,1H3,(H,11,12,13)

AuxInfo 1/1/N:7,9,8,1,2,3,4,10,5,6,11,12,13,14,15,16/E:(4,5)(6,7)(11,12,13)/F:7,9,8,1,2,3,4,10,5,6,13,11,12,14,15,16/E:(4,5)(6,7)(12,13)/CRV:16.6/rA:30nCCCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s9;;;;s6s7;s10;d11d12s13s15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,-3,0;1,-5,0;-1,-5,0;0,-6,0;0,3.0104,0;0,-4,0;0,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.433,-6.25,0;

Duplicates ChEBI180716

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180716.sdf

Formula	C₁₀H₁₄O₅S
MW	246.28
InChIKey	LZRUJECSWOAXOK-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	2.528
PSA	81.21
MR	59.1348
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.37832
PM7_Total_Energy_ev	-3070.30644
PM7_Electronic_Energy_ev	-17123.0051
PM7_Dipole_Debye	4.53901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	269.99
PM7_COSMO_Volue_cubic_ang	278.49
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	2.4013672316384183
OPENEYE_Name	3-(4-methoxyphenyl)propyl hydrogen sulfate
SMILES	c1cc(ccc1CCCOS(=O)(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)CCCOS(=O)(=O)O
InChI	1/C10H14O5S/c1-14-10-6-4-9(5-7-10)3-2-8-15-16(11,12)13/h4-7H,2-3,8H2,1H3,(H,11,12,13)/f/h11H
InChI_3D	1S/C10H14O5S/c1-14-10-6-4-9(5-7-10)3-2-8-15-16(11,12)13/h4-7H,2-3,8H2,1H3,(H,11,12,13)
AuxInfo	1/1/N:7,9,8,1,2,3,4,10,5,6,11,12,13,14,15,16/E:(4,5)(6,7)(11,12,13)/F:7,9,8,1,2,3,4,10,5,6,13,11,12,14,15,16/E:(4,5)(6,7)(12,13)/CRV:16.6/rA:30nCCCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;s9;;;;s6s7;s10;d11d12s13s15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,-3,0;1,-5,0;-1,-5,0;0,-6,0;0,3.0104,0;0,-4,0;0,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.433,-6.25,0;
Duplicates	ChEBI180716
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180716.sdf