CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193318_s0 (106673)

Formula C₁₂H₁₆O₇S

MW 304.31

InChIKey QFHUWJGJGFFWOS-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 2.9032

PSA 110.67

MR 70.3808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.48647

PM7_Total_Energy_ev -3933.95806

PM7_Electronic_Energy_ev -26865.38257

PM7_Dipole_Debye 4.71069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 290.41

PM7_COSMO_Volue_cubic_ang 325.93

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 2.4123234714003945

OPENEYE_Name [(4~{S})-5-hydroxy-7-methoxy-2,2-dimethyl-chroman-4-yl] hydrogen sulfate

SMILES c1c2c(c(cc1OC)O)C(CC(O2)(C)C)OS(=O)(=O)O

Canonical_SMILES COc1cc(O)c2c(c1)OC(C[C@@H]2OS(=O)(=O)O)(C)C

InChI 1/C12H16O7S/c1-12(2)6-10(19-20(14,15)16)11-8(13)4-7(17-3)5-9(11)18-12/h4-5,10,13H,6H2,1-3H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C12H16O7S/c1-12(2)6-10(19-20(14,15)16)11-8(13)4-7(17-3)5-9(11)18-12/h4-5,10,13H,6H2,1-3H3,(H,14,15,16)/t10-/m0/s1

AuxInfo 1/1/N:10,11,12,2,1,7,5,6,4,8,3,9,16,13,14,17,18,15,19,20/E:(1,2)(14,15,16)/F:10,11,12,2,1,7,5,6,4,8,3,9,16,17,13,14,18,15,19,20/E:(1,2)(15,16)/CRV:20.6/rA:36cCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3s7;s7;s9;s9;;;;s4s9;s6;;s5s12;s8;d13d14s17s19;s1;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.732,1.0005,0;5.1316,-1.9751,0;3.5955,-3.2558,0;2.6052,1.5109,0;.8675,-1.4978,0;5.0039,-3.3835,0;-.8675,1.5031,0;3.7232,-1.8474,0;4.3635,-2.6154,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;5.4966,-3.2983,0;

Duplicates ChEBI193318_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193318_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193318_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193318_s0.sdf

Formula	C₁₂H₁₆O₇S
MW	304.31
InChIKey	QFHUWJGJGFFWOS-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	2.9032
PSA	110.67
MR	70.3808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.48647
PM7_Total_Energy_ev	-3933.95806
PM7_Electronic_Energy_ev	-26865.38257
PM7_Dipole_Debye	4.71069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	290.41
PM7_COSMO_Volue_cubic_ang	325.93
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	2.4123234714003945
OPENEYE_Name	[(4~{S})-5-hydroxy-7-methoxy-2,2-dimethyl-chroman-4-yl] hydrogen sulfate
SMILES	c1c2c(c(cc1OC)O)C(CC(O2)(C)C)OS(=O)(=O)O
Canonical_SMILES	COc1cc(O)c2c(c1)OC(C[C@@H]2OS(=O)(=O)O)(C)C
InChI	1/C12H16O7S/c1-12(2)6-10(19-20(14,15)16)11-8(13)4-7(17-3)5-9(11)18-12/h4-5,10,13H,6H2,1-3H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C12H16O7S/c1-12(2)6-10(19-20(14,15)16)11-8(13)4-7(17-3)5-9(11)18-12/h4-5,10,13H,6H2,1-3H3,(H,14,15,16)/t10-/m0/s1
AuxInfo	1/1/N:10,11,12,2,1,7,5,6,4,8,3,9,16,13,14,17,18,15,19,20/E:(1,2)(14,15,16)/F:10,11,12,2,1,7,5,6,4,8,3,9,16,17,13,14,18,15,19,20/E:(1,2)(15,16)/CRV:20.6/rA:36cCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3s7;s7;s9;s9;;;;s4s9;s6;;s5s12;s8;d13d14s17s19;s1;s2;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;/rC:.868,1.5138,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.732,1.0005,0;5.1316,-1.9751,0;3.5955,-3.2558,0;2.6052,1.5109,0;.8675,-1.4978,0;5.0039,-3.3835,0;-.8675,1.5031,0;3.7232,-1.8474,0;4.3635,-2.6154,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;4.2913,1.7699,0;3.3526,2.1144,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;5.4966,-3.2983,0;
Duplicates	ChEBI193318_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193318_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193318_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193318_s0.sdf