CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193871 (107196)

Formula C₁₂H₁₄O₆S

MW 286.3

InChIKey NNNPIGPZCVLJSQ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.5678

PSA 98.28

MR 69.2668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.76249

PM7_Total_Energy_ev -3610.55686

PM7_Electronic_Energy_ev -21113.54606

PM7_Dipole_Debye 7.22923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 304.46

PM7_COSMO_Volue_cubic_ang 317.35

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.943372332859175

OPENEYE_Name [(~{E})-5-(4-methoxyphenyl)-3-oxo-pent-4-enyl] hydrogen sulfate

SMILES c1cc(ccc1C=CC(=O)CCOS(=O)(=O)O)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)CCOS(=O)(=O)O

InChI 1/C12H14O6S/c1-17-12-6-3-10(4-7-12)2-5-11(13)8-9-18-19(14,15)16/h2-7H,8-9H2,1H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C12H14O6S/c1-17-12-6-3-10(4-7-12)2-5-11(13)8-9-18-19(14,15)16/h2-7H,8-9H2,1H3,(H,14,15,16)/b5-2+

AuxInfo 1/1/N:10,7,1,2,8,3,4,11,12,5,9,6,13,14,15,16,17,18,19/E:(3,4)(6,7)(14,15,16)/F:10,7,1,2,8,3,4,11,12,5,9,6,13,16,14,15,17,18,19/E:(3,4)(6,7)(15,16)/CRV:19.6/rA:33nCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s9;s11;d9;;;;s6s10;s12;d14d15s16s18;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-.866,3.5104,0;1.7321,-3,0;2.5981,-3.5,0;0,-3,0;4.8301,-3.634,0;3.8301,-5.366,0;5.1962,-5,0;0,3.0104,0;3.4641,-4,0;4.3301,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.9821,-2.567,0;1.4821,-3.433,0;2.8481,-3.067,0;2.3481,-3.933,0;5.6292,-4.75,0;

Duplicates ChEBI193871

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193871.sdf

Formula	C₁₂H₁₄O₆S
MW	286.3
InChIKey	NNNPIGPZCVLJSQ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.5678
PSA	98.28
MR	69.2668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.76249
PM7_Total_Energy_ev	-3610.55686
PM7_Electronic_Energy_ev	-21113.54606
PM7_Dipole_Debye	7.22923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	304.46
PM7_COSMO_Volue_cubic_ang	317.35
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.943372332859175
OPENEYE_Name	[(~{E})-5-(4-methoxyphenyl)-3-oxo-pent-4-enyl] hydrogen sulfate
SMILES	c1cc(ccc1C=CC(=O)CCOS(=O)(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)CCOS(=O)(=O)O
InChI	1/C12H14O6S/c1-17-12-6-3-10(4-7-12)2-5-11(13)8-9-18-19(14,15)16/h2-7H,8-9H2,1H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C12H14O6S/c1-17-12-6-3-10(4-7-12)2-5-11(13)8-9-18-19(14,15)16/h2-7H,8-9H2,1H3,(H,14,15,16)/b5-2+
AuxInfo	1/1/N:10,7,1,2,8,3,4,11,12,5,9,6,13,14,15,16,17,18,19/E:(3,4)(6,7)(14,15,16)/F:10,7,1,2,8,3,4,11,12,5,9,6,13,16,14,15,17,18,19/E:(3,4)(6,7)(15,16)/CRV:19.6/rA:33nCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s9;s11;d9;;;;s6s10;s12;d14d15s16s18;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-.866,3.5104,0;1.7321,-3,0;2.5981,-3.5,0;0,-3,0;4.8301,-3.634,0;3.8301,-5.366,0;5.1962,-5,0;0,3.0104,0;3.4641,-4,0;4.3301,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.9821,-2.567,0;1.4821,-3.433,0;2.8481,-3.067,0;2.3481,-3.933,0;5.6292,-4.75,0;
Duplicates	ChEBI193871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193871.sdf