CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193868 (107194)

Formula C₁₀H₁₂O₈S

MW 292.26

InChIKey KYJOEKJBCMVPOG-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP 1.6804

PSA 138.74

MR 63.5296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.22102

PM7_Total_Energy_ev -3929.21265

PM7_Electronic_Energy_ev -23906.56994

PM7_Dipole_Debye 7.5174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.971

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 278.36

PM7_COSMO_Volue_cubic_ang 300.74

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.971

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -5.4435

PM7_Electronigativity_ev 5.4435

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 3.272412175593595

OPENEYE_Name 3-(3-hydroxy-5-methoxy-4-sulfooxy-phenyl)propanoic acid

SMILES c1c(cc(c(c1O)OS(=O)(=O)O)OC)CCC(=O)O

Canonical_SMILES COc1cc(CCC(=O)O)cc(c1OS(=O)(=O)O)O

InChI 1/C10H12O8S/c1-17-8-5-6(2-3-9(12)13)4-7(11)10(8)18-19(14,15)16/h4-5,11H,2-3H2,1H3,(H,12,13)(H,14,15,16)/f/h12,14H

InChI_3D 1S/C10H12O8S/c1-17-8-5-6(2-3-9(12)13)4-7(11)10(8)18-19(14,15)16/h4-5,11H,2-3H2,1H3,(H,12,13)(H,14,15,16)

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,7,6,14,11,15,12,13,16,17,18,19/E:(12,13)(14,15,16)/F:8,9,10,1,2,3,4,5,7,6,14,15,11,16,12,13,17,18,19/E:(15,16)/CRV:19.6/rA:31nCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;s7s9;d7;;;s4;s7;;s5s8;s6;d12d13s16s18;s1;s2;s8;s8;s8;s9;s9;s10;s10;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;1.7379,3.0001,0;0,-1,0;0,-2,0;-.866,-3.5,0;-1.366,2.6444,0;-.366,4.3764,0;-2.3856,2.3732,0;.866,-3.5,0;-1.7321,4.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-2.8179,2.1219,0;.866,-4,0;-2.1651,3.7604,0;

Duplicates ChEBI193868

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193868.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193868.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193868.sdf

Formula	C₁₀H₁₂O₈S
MW	292.26
InChIKey	KYJOEKJBCMVPOG-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	1.6804
PSA	138.74
MR	63.5296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.22102
PM7_Total_Energy_ev	-3929.21265
PM7_Electronic_Energy_ev	-23906.56994
PM7_Dipole_Debye	7.5174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.971
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	278.36
PM7_COSMO_Volue_cubic_ang	300.74
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.971
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-5.4435
PM7_Electronigativity_ev	5.4435
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	3.272412175593595
OPENEYE_Name	3-(3-hydroxy-5-methoxy-4-sulfooxy-phenyl)propanoic acid
SMILES	c1c(cc(c(c1O)OS(=O)(=O)O)OC)CCC(=O)O
Canonical_SMILES	COc1cc(CCC(=O)O)cc(c1OS(=O)(=O)O)O
InChI	1/C10H12O8S/c1-17-8-5-6(2-3-9(12)13)4-7(11)10(8)18-19(14,15)16/h4-5,11H,2-3H2,1H3,(H,12,13)(H,14,15,16)/f/h12,14H
InChI_3D	1S/C10H12O8S/c1-17-8-5-6(2-3-9(12)13)4-7(11)10(8)18-19(14,15)16/h4-5,11H,2-3H2,1H3,(H,12,13)(H,14,15,16)
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,7,6,14,11,15,12,13,16,17,18,19/E:(12,13)(14,15,16)/F:8,9,10,1,2,3,4,5,7,6,14,15,11,16,12,13,17,18,19/E:(15,16)/CRV:19.6/rA:31nCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;s7s9;d7;;;s4;s7;;s5s8;s6;d12d13s16s18;s1;s2;s8;s8;s8;s9;s9;s10;s10;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;1.7379,3.0001,0;0,-1,0;0,-2,0;-.866,-3.5,0;-1.366,2.6444,0;-.366,4.3764,0;-2.3856,2.3732,0;.866,-3.5,0;-1.7321,4.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-2.8179,2.1219,0;.866,-4,0;-2.1651,3.7604,0;
Duplicates	ChEBI193868
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193868.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193868.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193868.sdf