CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191908_s0 (105627)

Formula C₁₀H₁₄O₄S

MW 230.28

InChIKey PQVIKJWRWZEFAF-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 0.84

logP 2.7654

PSA 71.98

MR 57.4498

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.63274

PM7_Total_Energy_ev -2775.31877

PM7_Electronic_Energy_ev -16469.13232

PM7_Dipole_Debye 3.7733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 244.93

PM7_COSMO_Volue_cubic_ang 268.3

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 2.4789935351707992

OPENEYE_Name [(2~{R})-2-methyl-3-phenyl-propyl] hydrogen sulfate

SMILES c1ccc(cc1)CC(C)COS(=O)(=O)O

Canonical_SMILES C[C@H](Cc1ccccc1)COS(=O)(=O)O

InChI 1/C10H14O4S/c1-9(8-14-15(11,12)13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,11,12,13)/f/h11H

InChI_3D 1S/C10H14O4S/c1-9(8-14-15(11,12)13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,11,12,13)/t9-/m1/s1

AuxInfo 1/1/N:7,1,2,3,4,5,8,9,10,6,11,12,13,14,15/E:(3,4)(5,6)(11,12,13)/F:7,1,2,3,4,5,8,9,10,6,13,11,12,14,15/E:(3,4)(5,6)(12,13)/CRV:15.6/rA:29cCCCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;;;;s9;d11d12s13s14;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;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;-1,4.5104,0;-1,3.5104,0;-1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;.433,8.2604,0;

Duplicates ChEBI191908_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191908_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191908_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191908_s0.sdf

Formula	C₁₀H₁₄O₄S
MW	230.28
InChIKey	PQVIKJWRWZEFAF-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	0.84
logP	2.7654
PSA	71.98
MR	57.4498
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.63274
PM7_Total_Energy_ev	-2775.31877
PM7_Electronic_Energy_ev	-16469.13232
PM7_Dipole_Debye	3.7733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	244.93
PM7_COSMO_Volue_cubic_ang	268.3
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	2.4789935351707992
OPENEYE_Name	[(2~{R})-2-methyl-3-phenyl-propyl] hydrogen sulfate
SMILES	c1ccc(cc1)CC(C)COS(=O)(=O)O
Canonical_SMILES	C[C@H](Cc1ccccc1)COS(=O)(=O)O
InChI	1/C10H14O4S/c1-9(8-14-15(11,12)13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,11,12,13)/f/h11H
InChI_3D	1S/C10H14O4S/c1-9(8-14-15(11,12)13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,11,12,13)/t9-/m1/s1
AuxInfo	1/1/N:7,1,2,3,4,5,8,9,10,6,11,12,13,14,15/E:(3,4)(5,6)(11,12,13)/F:7,1,2,3,4,5,8,9,10,6,13,11,12,14,15/E:(3,4)(5,6)(12,13)/CRV:15.6/rA:29cCCCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;;;;s9;d11d12s13s14;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;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;-1,4.5104,0;-1,3.5104,0;-1.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;.433,8.2604,0;
Duplicates	ChEBI191908_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191908_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191908_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191908_s0.sdf