CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184512_s0 (99218)

Formula C₁₂H₁₄O₉S

MW 334.3

InChIKey YABJOGBGPONFRJ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.9628

PSA 125.97

MR 71.8898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.9306

PM7_Total_Energy_ev -4495.263

PM7_Electronic_Energy_ev -31104.0354

PM7_Dipole_Debye 7.94103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 299.3

PM7_COSMO_Volue_cubic_ang 341.76

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 2.66297662708115

OPENEYE_Name [(1~{R})-1-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxo-propyl] hydrogen sulfate

SMILES c1c(c(c(c2c1OCO2)OC)OC)C(CC=O)OS(=O)(=O)O

Canonical_SMILES O=CC[C@H](c1cc2OCOc2c(c1OC)OC)OS(=O)(=O)O

InChI 1/C12H14O9S/c1-17-10-7(8(3-4-13)21-22(14,15)16)5-9-11(12(10)18-2)20-6-19-9/h4-5,8H,3,6H2,1-2H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C12H14O9S/c1-17-10-7(8(3-4-13)21-22(14,15)16)5-9-11(12(10)18-2)20-6-19-9/h4-5,8H,3,6H2,1-2H3,(H,14,15,16)/t8-/m1/s1

AuxInfo 1/1/N:9,10,11,7,1,8,2,12,3,5,4,6,13,14,15,18,19,20,16,17,21,22/E:(14,15,16)/F:9,10,11,7,1,8,2,12,3,5,4,6,13,18,14,15,19,20,16,17,21,22/E:(15,16)/CRV:22.6/rA:36cCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;s7;s2s11;d7;;;s3s8;s4s8;;s5s9;s6s10;s12;d14d15s18s21;s1;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s18;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-3.253,1.8655,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-2.3856,1.3681,0;-1.5181,.8706,0;-4.1176,1.363,0;.3443,2.1081,0;-1.3906,3.103,0;2.6938,.311,0;2.6938,-1.3184,0;-.0257,3.473,0;-.8653,-1.507,0;.867,-3.2537,0;-1.0206,1.7381,0;-.5231,2.6055,0;.868,1.0079,0;-3.2545,2.3655,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-2.6343,.9343,0;-2.1368,1.8018,0;-1.7668,.4368,0;.4743,3.4745,0;

Duplicates ChEBI184512_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184512_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184512_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184512_s0.sdf

Formula	C₁₂H₁₄O₉S
MW	334.3
InChIKey	YABJOGBGPONFRJ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.9628
PSA	125.97
MR	71.8898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.9306
PM7_Total_Energy_ev	-4495.263
PM7_Electronic_Energy_ev	-31104.0354
PM7_Dipole_Debye	7.94103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	299.3
PM7_COSMO_Volue_cubic_ang	341.76
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	2.66297662708115
OPENEYE_Name	[(1~{R})-1-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxo-propyl] hydrogen sulfate
SMILES	c1c(c(c(c2c1OCO2)OC)OC)C(CC=O)OS(=O)(=O)O
Canonical_SMILES	O=CC[C@H](c1cc2OCOc2c(c1OC)OC)OS(=O)(=O)O
InChI	1/C12H14O9S/c1-17-10-7(8(3-4-13)21-22(14,15)16)5-9-11(12(10)18-2)20-6-19-9/h4-5,8H,3,6H2,1-2H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C12H14O9S/c1-17-10-7(8(3-4-13)21-22(14,15)16)5-9-11(12(10)18-2)20-6-19-9/h4-5,8H,3,6H2,1-2H3,(H,14,15,16)/t8-/m1/s1
AuxInfo	1/1/N:9,10,11,7,1,8,2,12,3,5,4,6,13,14,15,18,19,20,16,17,21,22/E:(14,15,16)/F:9,10,11,7,1,8,2,12,3,5,4,6,13,18,14,15,19,20,16,17,21,22/E:(15,16)/CRV:22.6/rA:36cCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;;;s7;s2s11;d7;;;s3s8;s4s8;;s5s9;s6s10;s12;d14d15s18s21;s1;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s18;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-3.253,1.8655,0;3.2858,-.5036,0;-.8639,-2.507,0;1.7328,-3.7542,0;-2.3856,1.3681,0;-1.5181,.8706,0;-4.1176,1.363,0;.3443,2.1081,0;-1.3906,3.103,0;2.6938,.311,0;2.6938,-1.3184,0;-.0257,3.473,0;-.8653,-1.507,0;.867,-3.2537,0;-1.0206,1.7381,0;-.5231,2.6055,0;.868,1.0079,0;-3.2545,2.3655,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-2.6343,.9343,0;-2.1368,1.8018,0;-1.7668,.4368,0;.4743,3.4745,0;
Duplicates	ChEBI184512_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184512_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184512_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184512_s0.sdf