CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194009_s0 (107349)

Formula C₁₂H₁₆O₄

MW 224.26

InChIKey LEZDSBKQXYSASH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 1.8263

PSA 62.22

MR 60.183

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.41592

PM7_Total_Energy_ev -2870.22797

PM7_Electronic_Energy_ev -17621.32494

PM7_Dipole_Debye 2.22538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 257.99

PM7_COSMO_Volue_cubic_ang 275.19

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 2.09503679369251

OPENEYE_Name 2-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-5-methoxy-benzene-1,3-diol

SMILES c1c(cc(c(c1O)CC2C(O2)(C)C)O)OC

Canonical_SMILES COc1cc(O)c(c(c1)O)C[C@H]1OC1(C)C

InChI 1/C12H16O4/c1-12(2)11(16-12)6-8-9(13)4-7(15-3)5-10(8)14/h4-5,11,13-14H,6H2,1-3H3

InChI_3D 1S/C12H16O4/c1-12(2)11(16-12)6-8-9(13)4-7(15-3)5-10(8)14/h4-5,11,13-14H,6H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:9,10,11,1,2,12,4,3,5,6,7,8,14,15,16,13/E:(1,2)(4,5)(9,10)(13,14)/rA:32cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s8;s8;;s3s7;s7s8;s5;s6;s4s11;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;/rC:-3.5875,.375,0;-3,2.0077,0;-1.8799,.6827,0;-3.7676,1.3587,0;-2.6475,.0337,0;-2.0522,1.6729,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-5.4718,1.0492,0;-.9399,.3413,0;.5,.8682,0;-2.4717,-.9507,0;-1.2885,2.3185,0;-4.7091,1.6959,0;-3.9694,.0522,0;-3.0901,2.4995,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-5.1485,.6678,0;-5.7952,1.4306,0;-5.8532,.7258,0;-.7693,.8113,0;-1.1106,-.1286,0;-2.0015,-1.1207,0;-1.3772,2.8106,0;

Duplicates ChEBI194009_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194009_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194009_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194009_s0.sdf

Formula	C₁₂H₁₆O₄
MW	224.26
InChIKey	LEZDSBKQXYSASH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	1.8263
PSA	62.22
MR	60.183
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.41592
PM7_Total_Energy_ev	-2870.22797
PM7_Electronic_Energy_ev	-17621.32494
PM7_Dipole_Debye	2.22538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	257.99
PM7_COSMO_Volue_cubic_ang	275.19
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	2.09503679369251
OPENEYE_Name	2-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-5-methoxy-benzene-1,3-diol
SMILES	c1c(cc(c(c1O)CC2C(O2)(C)C)O)OC
Canonical_SMILES	COc1cc(O)c(c(c1)O)C[C@H]1OC1(C)C
InChI	1/C12H16O4/c1-12(2)11(16-12)6-8-9(13)4-7(15-3)5-10(8)14/h4-5,11,13-14H,6H2,1-3H3
InChI_3D	1S/C12H16O4/c1-12(2)11(16-12)6-8-9(13)4-7(15-3)5-10(8)14/h4-5,11,13-14H,6H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:9,10,11,1,2,12,4,3,5,6,7,8,14,15,16,13/E:(1,2)(4,5)(9,10)(13,14)/rA:32cCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s8;s8;;s3s7;s7s8;s5;s6;s4s11;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;/rC:-3.5875,.375,0;-3,2.0077,0;-1.8799,.6827,0;-3.7676,1.3587,0;-2.6475,.0337,0;-2.0522,1.6729,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-5.4718,1.0492,0;-.9399,.3413,0;.5,.8682,0;-2.4717,-.9507,0;-1.2885,2.3185,0;-4.7091,1.6959,0;-3.9694,.0522,0;-3.0901,2.4995,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-5.1485,.6678,0;-5.7952,1.4306,0;-5.8532,.7258,0;-.7693,.8113,0;-1.1106,-.1286,0;-2.0015,-1.1207,0;-1.3772,2.8106,0;
Duplicates	ChEBI194009_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194009_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194009_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194009_s0.sdf