CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180702 (96490)

Formula C₁₆H₁₆O₆S

MW 336.36

InChIKey YQNUPNWAJIQBFJ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.9191

PSA 101.44

MR 86.5628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.04246

PM7_Total_Energy_ev -4128.26025

PM7_Electronic_Energy_ev -29083.10831

PM7_Dipole_Debye 7.60904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 333.52

PM7_COSMO_Volue_cubic_ang 373.27

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.957371965660154

OPENEYE_Name [3-[(~{E})-cinnamyl]-6-hydroxy-2-methoxy-phenyl] hydrogen sulfate

SMILES c1ccc(cc1)C=CCc2ccc(c(c2OC)OS(=O)(=O)O)O

Canonical_SMILES COc1c(C/C=C/c2ccccc2)ccc(c1OS(=O)(=O)O)O

InChI 1/C16H16O6S/c1-21-15-13(9-5-8-12-6-3-2-4-7-12)10-11-14(17)16(15)22-23(18,19)20/h2-8,10-11,17H,9H2,1H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C16H16O6S/c1-21-15-13(9-5-8-12-6-3-2-4-7-12)10-11-14(17)16(15)22-23(18,19)20/h2-8,10-11,17H,9H2,1H3,(H,18,19,20)/b8-5+

AuxInfo 1/1/N:15,1,2,3,14,4,5,13,16,6,7,8,9,10,11,12,19,17,18,20,21,22,23/E:(3,4)(6,7)(18,19,20)/F:15,1,2,3,14,4,5,13,16,6,7,8,9,10,11,12,19,20,17,18,21,22,23/E:(3,4)(6,7)(19,20)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;s8;w13;;s9s14;;;s10;;s11s15;s12;d17d18s20s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7314,6.0117,0;-1.7357,7.0117,0;0,2.0104,0;-.866,5.5104,0;-.8659,7.5156,0;.0038,6.0143,0;.0082,7.0194,0;0,3.0104,0;-.866,3.5104,0;1.7358,6.0117,0;-.866,4.5104,0;-.1279,8.5192,0;1.8721,8.5221,0;-.8736,9.2655,0;.8706,9.5207,0;.869,5.513,0;.8735,7.5207,0;.8721,8.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,5.761,0;-2.1694,7.2604,0;.433,3.2604,0;-1.299,3.2604,0;1.4865,6.4451,0;1.9852,5.5783,0;2.1692,6.261,0;-.366,4.5104,0;-1.366,4.5104,0;-1.3077,9.5136,0;.4373,9.77,0;

Duplicates ChEBI180702

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180702.sdf

Formula	C₁₆H₁₆O₆S
MW	336.36
InChIKey	YQNUPNWAJIQBFJ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.9191
PSA	101.44
MR	86.5628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.04246
PM7_Total_Energy_ev	-4128.26025
PM7_Electronic_Energy_ev	-29083.10831
PM7_Dipole_Debye	7.60904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	333.52
PM7_COSMO_Volue_cubic_ang	373.27
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.957371965660154
OPENEYE_Name	[3-[(~{E})-cinnamyl]-6-hydroxy-2-methoxy-phenyl] hydrogen sulfate
SMILES	c1ccc(cc1)C=CCc2ccc(c(c2OC)OS(=O)(=O)O)O
Canonical_SMILES	COc1c(C/C=C/c2ccccc2)ccc(c1OS(=O)(=O)O)O
InChI	1/C16H16O6S/c1-21-15-13(9-5-8-12-6-3-2-4-7-12)10-11-14(17)16(15)22-23(18,19)20/h2-8,10-11,17H,9H2,1H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C16H16O6S/c1-21-15-13(9-5-8-12-6-3-2-4-7-12)10-11-14(17)16(15)22-23(18,19)20/h2-8,10-11,17H,9H2,1H3,(H,18,19,20)/b8-5+
AuxInfo	1/1/N:15,1,2,3,14,4,5,13,16,6,7,8,9,10,11,12,19,17,18,20,21,22,23/E:(3,4)(6,7)(18,19,20)/F:15,1,2,3,14,4,5,13,16,6,7,8,9,10,11,12,19,20,17,18,21,22,23/E:(3,4)(6,7)(19,20)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;s8;w13;;s9s14;;;s10;;s11s15;s12;d17d18s20s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7314,6.0117,0;-1.7357,7.0117,0;0,2.0104,0;-.866,5.5104,0;-.8659,7.5156,0;.0038,6.0143,0;.0082,7.0194,0;0,3.0104,0;-.866,3.5104,0;1.7358,6.0117,0;-.866,4.5104,0;-.1279,8.5192,0;1.8721,8.5221,0;-.8736,9.2655,0;.8706,9.5207,0;.869,5.513,0;.8735,7.5207,0;.8721,8.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,5.761,0;-2.1694,7.2604,0;.433,3.2604,0;-1.299,3.2604,0;1.4865,6.4451,0;1.9852,5.5783,0;2.1692,6.261,0;-.366,4.5104,0;-1.366,4.5104,0;-1.3077,9.5136,0;.4373,9.77,0;
Duplicates	ChEBI180702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180702.sdf