CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191820 (105569)

Formula C₁₄H₁₂O₆S

MW 308.31

InChIKey KOTTWDFKZULRPN-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 3.5306

PSA 112.44

MR 78.0788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.14778

PM7_Total_Energy_ev -3829.41478

PM7_Electronic_Energy_ev -24642.79419

PM7_Dipole_Debye 5.36807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 296.68

PM7_COSMO_Volue_cubic_ang 336.53

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 3.025331796829125

OPENEYE_Name [4-[(~{Z})-2-(3,5-dihydroxyphenyl)vinyl]phenyl] hydrogen sulfate

SMILES c1cc(ccc1C=Cc2cc(cc(c2)O)O)OS(=O)(=O)O

Canonical_SMILES Oc1cc(/C=Cc2ccc(cc2)OS(=O)(=O)O)cc(c1)O

InChI 1/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/f/h17H

InChI_3D 1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1-

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,11,12,10,17,18,15,16,19,20,21/E:(3,4)(5,6)(7,8)(12,13)(15,16)(17,18,19)/F:13,14,1,2,3,4,5,6,7,8,9,11,12,10,17,18,19,15,16,20,21/E:(3,4)(5,6)(7,8)(12,13)(15,16)(18,19)/CRV:21.6/rA:33nCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;s11;s12;;s10;d15d16s19s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;.8661,-4.5052,0;;.866,-2.5,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-.8726,-4.9988,0;3.039,-4.2609,0;-2.1651,4.5104,0;

Duplicates ChEBI191820

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191820.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191820.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191820.sdf

Formula	C₁₄H₁₂O₆S
MW	308.31
InChIKey	KOTTWDFKZULRPN-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	3.5306
PSA	112.44
MR	78.0788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.14778
PM7_Total_Energy_ev	-3829.41478
PM7_Electronic_Energy_ev	-24642.79419
PM7_Dipole_Debye	5.36807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	296.68
PM7_COSMO_Volue_cubic_ang	336.53
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	3.025331796829125
OPENEYE_Name	[4-[(~{Z})-2-(3,5-dihydroxyphenyl)vinyl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)O)O)OS(=O)(=O)O
Canonical_SMILES	Oc1cc(/C=Cc2ccc(cc2)OS(=O)(=O)O)cc(c1)O
InChI	1/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/f/h17H
InChI_3D	1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1-
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,11,12,10,17,18,15,16,19,20,21/E:(3,4)(5,6)(7,8)(12,13)(15,16)(17,18,19)/F:13,14,1,2,3,4,5,6,7,8,9,11,12,10,17,18,19,15,16,20,21/E:(3,4)(5,6)(7,8)(12,13)(15,16)(18,19)/CRV:21.6/rA:33nCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;s11;s12;;s10;d15d16s19s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;.8661,-4.5052,0;;.866,-2.5,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-.8726,-4.9988,0;3.039,-4.2609,0;-2.1651,4.5104,0;
Duplicates	ChEBI191820
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191820.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191820.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191820.sdf