CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184213 (98940)

Formula C₉H₁₂O₄S

MW 216.25

InChIKey YLMGHAIVYBOKKH-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.5194

PSA 71.98

MR 52.6428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.90732

PM7_Total_Energy_ev -2625.40181

PM7_Electronic_Energy_ev -13891.58869

PM7_Dipole_Debye 3.51543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 240.68

PM7_COSMO_Volue_cubic_ang 244.8

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 9.556

PM7_Global_Hardness_ev 4.778

PM7_Global_Softness_ev 0.2092925910422771

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.1945

PM7_Electrophilicity_ev 2.6046589577228967

OPENEYE_Name 3-phenylpropyl hydrogen sulfate

SMILES c1ccc(cc1)CCCOS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)OCCCc1ccccc1

InChI 1/C9H12O4S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,12)/f/h10H

InChI_3D 1S/C9H12O4S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,12)

AuxInfo 1/1/N:1,2,3,8,4,5,7,9,6,10,11,12,13,14/E:(2,3)(5,6)(10,11,12)/F:1,2,3,8,4,5,7,9,6,12,10,11,13,14/E:(2,3)(5,6)(11,12)/CRV:14.6/rA:26nCCCCCCCCCOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;;;;s9;d10d11s12s13;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,7.0104,0;1,7.0104,0;0,8.0104,0;0,6.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.433,8.2604,0;

Duplicates ChEBI184213

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184213.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184213.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184213.sdf

Formula	C₉H₁₂O₄S
MW	216.25
InChIKey	YLMGHAIVYBOKKH-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.5194
PSA	71.98
MR	52.6428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.90732
PM7_Total_Energy_ev	-2625.40181
PM7_Electronic_Energy_ev	-13891.58869
PM7_Dipole_Debye	3.51543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	240.68
PM7_COSMO_Volue_cubic_ang	244.8
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	9.556
PM7_Global_Hardness_ev	4.778
PM7_Global_Softness_ev	0.2092925910422771
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.1945
PM7_Electrophilicity_ev	2.6046589577228967
OPENEYE_Name	3-phenylpropyl hydrogen sulfate
SMILES	c1ccc(cc1)CCCOS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)OCCCc1ccccc1
InChI	1/C9H12O4S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,12)/f/h10H
InChI_3D	1S/C9H12O4S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,12)
AuxInfo	1/1/N:1,2,3,8,4,5,7,9,6,10,11,12,13,14/E:(2,3)(5,6)(10,11,12)/F:1,2,3,8,4,5,7,9,6,12,10,11,13,14/E:(2,3)(5,6)(11,12)/CRV:14.6/rA:26nCCCCCCCCCOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;;;;s9;d10d11s12s13;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,7.0104,0;1,7.0104,0;0,8.0104,0;0,6.0104,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.433,8.2604,0;
Duplicates	ChEBI184213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184213.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184213.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184213.sdf