CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194002_s0 (107341)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey FBEQNZFMOUWAIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 1.5233

PSA 73.22

MR 55.714

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.94656

PM7_Total_Energy_ev -2720.73437

PM7_Electronic_Energy_ev -15952.62782

PM7_Dipole_Debye 1.27432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 238.34

PM7_COSMO_Volue_cubic_ang 254.07

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 2.2608482211066243

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

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

Canonical_SMILES CC1(C)O[C@@H]1Cc1c(O)cc(cc1O)O

InChI 1/C11H14O4/c1-11(2)10(15-11)5-7-8(13)3-6(12)4-9(7)14/h3-4,10,12-14H,5H2,1-2H3

InChI_3D 1S/C11H14O4/c1-11(2)10(15-11)5-7-8(13)3-6(12)4-9(7)14/h3-4,10,12-14H,5H2,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:9,10,1,2,11,4,3,5,6,7,8,13,14,15,12/E:(1,2)(3,4)(8,9)(13,14)/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s8;s8;s3s7;s7s8;s4;s5;s6;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;/rC:-2.9922,2.0144,0;-3.5892,.3852,0;-1.8799,.6827,0;-3.7615,1.3755,0;-2.0522,1.673,0;-2.6475,.0338,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-.9399,.3413,0;.5,.8682,0;-4.7,1.721,0;-1.2857,2.3152,0;-2.476,-.9514,0;-3.0779,2.507,0;-3.9739,.0658,0;-.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;-.7693,.8113,0;-1.1106,-.1286,0;-4.785,2.2137,0;-.816,2.1438,0;-2.8598,-1.272,0;

Duplicates ChEBI194002_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194002_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194002_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194002_s0.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	FBEQNZFMOUWAIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	1.5233
PSA	73.22
MR	55.714
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.94656
PM7_Total_Energy_ev	-2720.73437
PM7_Electronic_Energy_ev	-15952.62782
PM7_Dipole_Debye	1.27432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	238.34
PM7_COSMO_Volue_cubic_ang	254.07
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	2.2608482211066243
OPENEYE_Name	2-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]benzene-1,3,5-triol
SMILES	c1c(cc(c(c1O)CC2C(O2)(C)C)O)O
Canonical_SMILES	CC1(C)O[C@@H]1Cc1c(O)cc(cc1O)O
InChI	1/C11H14O4/c1-11(2)10(15-11)5-7-8(13)3-6(12)4-9(7)14/h3-4,10,12-14H,5H2,1-2H3
InChI_3D	1S/C11H14O4/c1-11(2)10(15-11)5-7-8(13)3-6(12)4-9(7)14/h3-4,10,12-14H,5H2,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:9,10,1,2,11,4,3,5,6,7,8,13,14,15,12/E:(1,2)(3,4)(8,9)(13,14)/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s8;s8;s3s7;s7s8;s4;s5;s6;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;/rC:-2.9922,2.0144,0;-3.5892,.3852,0;-1.8799,.6827,0;-3.7615,1.3755,0;-2.0522,1.673,0;-2.6475,.0338,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-.9399,.3413,0;.5,.8682,0;-4.7,1.721,0;-1.2857,2.3152,0;-2.476,-.9514,0;-3.0779,2.507,0;-3.9739,.0658,0;-.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;-.7693,.8113,0;-1.1106,-.1286,0;-4.785,2.2137,0;-.816,2.1438,0;-2.8598,-1.272,0;
Duplicates	ChEBI194002_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194002_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194002_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194002_s0.sdf