CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193436_s0 (106778)

Formula C₁₂H₁₂O₇

MW 268.22

InChIKey RYTVIWDIOCIGDR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 0.957

PSA 86.75

MR 60.8118

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.69055

PM7_Total_Energy_ev -3699.8796

PM7_Electronic_Energy_ev -23136.70496

PM7_Dipole_Debye 5.49665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 266.04

PM7_COSMO_Volue_cubic_ang 290.55

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.5898426966292134

OPENEYE_Name (2~{S},3~{R})-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid

SMILES c1c(c(c(c2c1OCO2)OC)OC)C3C(O3)C(=O)O

Canonical_SMILES COc1c(cc2c(c1OC)OCO2)[C@H]1O[C@@H]1C(=O)O

InChI 1/C12H12O7/c1-15-7-5(8-11(19-8)12(13)14)3-6-9(10(7)16-2)18-4-17-6/h3,8,11H,4H2,1-2H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H12O7/c1-15-7-5(8-11(19-8)12(13)14)3-6-9(10(7)16-2)18-4-17-6/h3,8,11H,4H2,1-2H3,(H,13,14)/t8-,11+/m1/s1

AuxInfo 1/1/N:11,12,1,8,2,3,5,9,4,6,10,7,13,17,18,19,14,15,16/E:(13,14)/F:11,12,1,8,2,3,5,9,4,6,10,7,17,13,18,19,14,15,16/rA:31cCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;s2;s7s9;;;d7;s3s8;s4s8;s9s10;s7;s5s11;s6s12;s1;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s17;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-2.8372,.4939,0;3.2858,-.5036,0;-.8675,.4975,0;-1.8527,.669,0;-.8639,-2.507,0;1.7328,-3.7542,0;-3.4811,1.259,0;2.6938,.311,0;2.6938,-1.3184,0;-1.509,-.2721,0;-3.1779,-.4463,0;-.8653,-1.507,0;.867,-3.2537,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-.6977,.9678,0;-1.8536,1.169,0;-.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;-3.6701,-.5339,0;

Duplicates ChEBI193436_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193436_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193436_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193436_s0.sdf

Formula	C₁₂H₁₂O₇
MW	268.22
InChIKey	RYTVIWDIOCIGDR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	0.957
PSA	86.75
MR	60.8118
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.69055
PM7_Total_Energy_ev	-3699.8796
PM7_Electronic_Energy_ev	-23136.70496
PM7_Dipole_Debye	5.49665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	266.04
PM7_COSMO_Volue_cubic_ang	290.55
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.5898426966292134
OPENEYE_Name	(2~{S},3~{R})-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
SMILES	c1c(c(c(c2c1OCO2)OC)OC)C3C(O3)C(=O)O
Canonical_SMILES	COc1c(cc2c(c1OC)OCO2)[C@H]1O[C@@H]1C(=O)O
InChI	1/C12H12O7/c1-15-7-5(8-11(19-8)12(13)14)3-6-9(10(7)16-2)18-4-17-6/h3,8,11H,4H2,1-2H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H12O7/c1-15-7-5(8-11(19-8)12(13)14)3-6-9(10(7)16-2)18-4-17-6/h3,8,11H,4H2,1-2H3,(H,13,14)/t8-,11+/m1/s1
AuxInfo	1/1/N:11,12,1,8,2,3,5,9,4,6,10,7,13,17,18,19,14,15,16/E:(13,14)/F:11,12,1,8,2,3,5,9,4,6,10,7,17,13,18,19,14,15,16/rA:31cCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;s2;s7s9;;;d7;s3s8;s4s8;s9s10;s7;s5s11;s6s12;s1;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s17;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-2.8372,.4939,0;3.2858,-.5036,0;-.8675,.4975,0;-1.8527,.669,0;-.8639,-2.507,0;1.7328,-3.7542,0;-3.4811,1.259,0;2.6938,.311,0;2.6938,-1.3184,0;-1.509,-.2721,0;-3.1779,-.4463,0;-.8653,-1.507,0;.867,-3.2537,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-.6977,.9678,0;-1.8536,1.169,0;-.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;-3.6701,-.5339,0;
Duplicates	ChEBI193436_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193436_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193436_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193436_s0.sdf