CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184536 (99237)

Formula C₁₅H₁₄O₇S

MW 338.33

InChIKey CWRNEUUVEJKRFX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 3.1757

PSA 129.51

MR 82.1973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.52321

PM7_Total_Energy_ev -4275.05282

PM7_Electronic_Energy_ev -28254.16123

PM7_Dipole_Debye 4.79536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 333.38

PM7_COSMO_Volue_cubic_ang 361.6

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 3.2193306229672256

OPENEYE_Name [3-[3-(2,5-dihydroxyphenyl)-3-oxo-propyl]phenyl] hydrogen sulfate

SMILES c1cc(cc(c1)OS(=O)(=O)O)CCC(=O)c2cc(ccc2O)O

Canonical_SMILES Oc1ccc(c(c1)C(=O)CCc1cccc(c1)OS(=O)(=O)O)O

InChI 1/C15H14O7S/c16-11-5-7-15(18)13(9-11)14(17)6-4-10-2-1-3-12(8-10)22-23(19,20)21/h1-3,5,7-9,16,18H,4,6H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C15H14O7S/c16-11-5-7-15(18)13(9-11)14(17)6-4-10-2-1-3-12(8-10)22-23(19,20)21/h1-3,5,7-9,16,18H,4,6H2,(H,19,20,21)

AuxInfo 1/1/N:1,2,3,14,4,15,5,7,6,9,10,11,8,13,12,19,16,20,17,18,21,22,23/E:(19,20,21)/F:1,2,3,14,4,15,5,7,6,9,10,11,8,13,12,19,16,20,21,17,18,22,23/E:(20,21)/CRV:23.6/rA:37nCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s4d6;d3s7;s5d8;s8;s9;s13s14;d13;;;s10;s12;;s11;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s19;s20;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.468,-4.0114,0;2.5967,-3.5101,0;4.3332,-2.5076,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;4.3318,-3.5076,0;0,2.0104,0;2.5893,-2.505,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.366,3.3944,0;-.366,5.1264,0;5.1986,-4.0063,0;1.7225,-2.0063,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.4695,-4.5114,0;2.1648,-3.762,0;4.7662,-2.2575,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;5.6312,-3.7556,0;1.2899,-2.257,0;-2.1651,4.5104,0;

Duplicates ChEBI184536

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184536.sdf

Formula	C₁₅H₁₄O₇S
MW	338.33
InChIKey	CWRNEUUVEJKRFX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	3.1757
PSA	129.51
MR	82.1973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.52321
PM7_Total_Energy_ev	-4275.05282
PM7_Electronic_Energy_ev	-28254.16123
PM7_Dipole_Debye	4.79536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	333.38
PM7_COSMO_Volue_cubic_ang	361.6
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	3.2193306229672256
OPENEYE_Name	[3-[3-(2,5-dihydroxyphenyl)-3-oxo-propyl]phenyl] hydrogen sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)O)CCC(=O)c2cc(ccc2O)O
Canonical_SMILES	Oc1ccc(c(c1)C(=O)CCc1cccc(c1)OS(=O)(=O)O)O
InChI	1/C15H14O7S/c16-11-5-7-15(18)13(9-11)14(17)6-4-10-2-1-3-12(8-10)22-23(19,20)21/h1-3,5,7-9,16,18H,4,6H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H14O7S/c16-11-5-7-15(18)13(9-11)14(17)6-4-10-2-1-3-12(8-10)22-23(19,20)21/h1-3,5,7-9,16,18H,4,6H2,(H,19,20,21)
AuxInfo	1/1/N:1,2,3,14,4,15,5,7,6,9,10,11,8,13,12,19,16,20,17,18,21,22,23/E:(19,20,21)/F:1,2,3,14,4,15,5,7,6,9,10,11,8,13,12,19,16,20,21,17,18,22,23/E:(20,21)/CRV:23.6/rA:37nCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s4d6;d3s7;s5d8;s8;s9;s13s14;d13;;;s10;s12;;s11;d17d18s21s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s19;s20;s21;/rC:-.8675,.4975,0;;-.8675,1.5027,0;3.468,-4.0114,0;2.5967,-3.5101,0;4.3332,-2.5076,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;4.3318,-3.5076,0;0,2.0104,0;2.5893,-2.505,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;-1.366,3.3944,0;-.366,5.1264,0;5.1986,-4.0063,0;1.7225,-2.0063,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.4695,-4.5114,0;2.1648,-3.762,0;4.7662,-2.2575,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;5.6312,-3.7556,0;1.2899,-2.257,0;-2.1651,4.5104,0;
Duplicates	ChEBI184536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184536.sdf