CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193987_s0 (107326)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey CUHUYVNPCQYRLG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.2197

PSA 59.06

MR 48.2568

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.74138

PM7_Total_Energy_ev -2542.84506

PM7_Electronic_Energy_ev -13224.64329

PM7_Dipole_Debye 2.69861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 222.76

PM7_COSMO_Volue_cubic_ang 227.31

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 2.449923383111892

OPENEYE_Name (2~{S},3~{R})-3-(4-methoxyphenyl)oxirane-2-carboxylic acid

SMILES c1cc(ccc1C2C(O2)C(=O)O)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)O

InChI 1/C10H10O4/c1-13-7-4-2-6(3-5-7)8-9(14-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O4/c1-13-7-4-2-6(3-5-7)8-9(14-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/t8-,9+/m1/s1

AuxInfo 1/1/N:10,1,2,3,4,5,6,8,9,7,11,13,14,12/E:(2,3)(4,5)(11,12)/F:10,1,2,3,4,5,6,8,9,7,13,11,14,12/E:(2,3)(4,5)/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;;d7;s8s9;s7;s6s10;s1;s2;s3;s4;s8;s9;s10;s10;s10;s13;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.9399,.3413,0;-2.8296,1.0276,0;1.9399,.3413,0;;1,0,0;-4.5351,.7256,0;2.7055,-.302,0;.5,.8682,0;2.1143,1.326,0;-3.7695,1.3689,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;-4.8568,1.1084,0;-4.2134,.3428,0;-4.9179,.4039,0;2.5843,1.4967,0;

Duplicates ChEBI193987_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193987_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193987_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193987_s0.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	CUHUYVNPCQYRLG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.2197
PSA	59.06
MR	48.2568
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.74138
PM7_Total_Energy_ev	-2542.84506
PM7_Electronic_Energy_ev	-13224.64329
PM7_Dipole_Debye	2.69861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	222.76
PM7_COSMO_Volue_cubic_ang	227.31
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	2.449923383111892
OPENEYE_Name	(2~{S},3~{R})-3-(4-methoxyphenyl)oxirane-2-carboxylic acid
SMILES	c1cc(ccc1C2C(O2)C(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)O
InChI	1/C10H10O4/c1-13-7-4-2-6(3-5-7)8-9(14-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O4/c1-13-7-4-2-6(3-5-7)8-9(14-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/t8-,9+/m1/s1
AuxInfo	1/1/N:10,1,2,3,4,5,6,8,9,7,11,13,14,12/E:(2,3)(4,5)(11,12)/F:10,1,2,3,4,5,6,8,9,7,13,11,14,12/E:(2,3)(4,5)/rA:24cCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;;d7;s8s9;s7;s6s10;s1;s2;s3;s4;s8;s9;s10;s10;s10;s13;/rC:-1.7037,-.3042,0;-1.1114,1.3266,0;-2.6485,.0389,0;-2.0563,1.6697,0;-.9399,.3413,0;-2.8296,1.0276,0;1.9399,.3413,0;;1,0,0;-4.5351,.7256,0;2.7055,-.302,0;.5,.8682,0;2.1143,1.326,0;-3.7695,1.3689,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;-4.8568,1.1084,0;-4.2134,.3428,0;-4.9179,.4039,0;2.5843,1.4967,0;
Duplicates	ChEBI193987_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193987_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193987_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193987_s0.sdf