CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194017_s0 (107357)

Formula C₁₂H₁₄O₆

MW 254.24

InChIKey JWYYDQKRVGHXQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 0.8647

PSA 69.68

MR 60.2018

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.54241

PM7_Total_Energy_ev -3431.19238

PM7_Electronic_Energy_ev -21819.20058

PM7_Dipole_Debye 0.97977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 261.05

PM7_COSMO_Volue_cubic_ang 289.03

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.3918625377643505

OPENEYE_Name [(2~{R},3~{R})-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanol

SMILES c1c(c(c(c2c1OCO2)OC)OC)C3C(O3)CO

Canonical_SMILES OC[C@H]1O[C@@H]1c1cc2OCOc2c(c1OC)OC

InChI 1/C12H14O6/c1-14-10-6(9-8(4-13)18-9)3-7-11(12(10)15-2)17-5-16-7/h3,8-9,13H,4-5H2,1-2H3

InChI_3D 1S/C12H14O6/c1-14-10-6(9-8(4-13)18-9)3-7-11(12(10)15-2)17-5-16-7/h3,8-9,13H,4-5H2,1-2H3/t8-,9-/m1/s1

AuxInfo 1/0/N:10,11,1,12,7,2,3,9,8,5,4,6,16,17,18,13,14,15/rA:32cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s2;s8;;;s9;s3s7;s4s7;s8s9;s12;s5s10;s6s11;s1;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;3.2858,-.5036,0;-.8675,.4975,0;-1.8527,.669,0;-.8639,-2.507,0;1.7328,-3.7542,0;-2.8372,.4939,0;2.6938,.311,0;2.6938,-1.3184,0;-1.509,-.2721,0;-3.8218,.3188,0;-.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;-2.7497,.0016,0;-2.9248,.9862,0;-3.9921,-.1513,0;

Duplicates ChEBI194017_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194017_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194017_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194017_s0.sdf

Formula	C₁₂H₁₄O₆
MW	254.24
InChIKey	JWYYDQKRVGHXQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	0.8647
PSA	69.68
MR	60.2018
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.54241
PM7_Total_Energy_ev	-3431.19238
PM7_Electronic_Energy_ev	-21819.20058
PM7_Dipole_Debye	0.97977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	261.05
PM7_COSMO_Volue_cubic_ang	289.03
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.3918625377643505
OPENEYE_Name	[(2~{R},3~{R})-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanol
SMILES	c1c(c(c(c2c1OCO2)OC)OC)C3C(O3)CO
Canonical_SMILES	OC[C@H]1O[C@@H]1c1cc2OCOc2c(c1OC)OC
InChI	1/C12H14O6/c1-14-10-6(9-8(4-13)18-9)3-7-11(12(10)15-2)17-5-16-7/h3,8-9,13H,4-5H2,1-2H3
InChI_3D	1S/C12H14O6/c1-14-10-6(9-8(4-13)18-9)3-7-11(12(10)15-2)17-5-16-7/h3,8-9,13H,4-5H2,1-2H3/t8-,9-/m1/s1
AuxInfo	1/0/N:10,11,1,12,7,2,3,9,8,5,4,6,16,17,18,13,14,15/rA:32cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s2;s8;;;s9;s3s7;s4s7;s8s9;s12;s5s10;s6s11;s1;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;/rC:.868,.5079,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;3.2858,-.5036,0;-.8675,.4975,0;-1.8527,.669,0;-.8639,-2.507,0;1.7328,-3.7542,0;-2.8372,.4939,0;2.6938,.311,0;2.6938,-1.3184,0;-1.509,-.2721,0;-3.8218,.3188,0;-.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;-2.7497,.0016,0;-2.9248,.9862,0;-3.9921,-.1513,0;
Duplicates	ChEBI194017_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194017_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194017_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194017_s0.sdf