CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193975_s0 (107312)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey UPEAOFCHTFWNFG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.6012

PSA 49.83

MR 46.6098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.42126

PM7_Total_Energy_ev -2247.96602

PM7_Electronic_Energy_ev -11956.14606

PM7_Dipole_Debye 2.94334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 204.69

PM7_COSMO_Volue_cubic_ang 217.53

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 9.745

PM7_Global_Hardness_ev 4.8725

PM7_Global_Softness_ev 0.20523345305284763

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -1.218125

PM7_Electrophilicity_ev 2.606111877886095

OPENEYE_Name (2~{S},3~{R})-2-methyl-3-phenyl-oxirane-2-carboxylic acid

SMILES c1ccc(cc1)C2C(O2)(C(=O)O)C

Canonical_SMILES OC(=O)[C@@]1(C)O[C@@H]1c1ccccc1

InChI 1/C10H10O3/c1-10(9(11)12)8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O3/c1-10(9(11)12)8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)/t8-,10+/m1/s1

AuxInfo 1/1/N:10,1,2,3,4,5,6,8,7,9,11,13,12/E:(3,4)(5,6)(11,12)/F:10,1,2,3,4,5,6,8,7,9,13,11,12/E:(3,4)(5,6)/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s8s9;s7;s1;s2;s3;s4;s5;s8;s10;s10;s10;s13;/rC:-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;-1.121,1.33,0;-1.7133,-.3008,0;-.9399,.3413,0;1.1733,-.9849,0;;1,0,0;2.6449,.5973,0;.407,-1.6274,0;.5,.8682,0;2.1129,-1.3272,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;2.1995,-1.8197,0;

Duplicates ChEBI193975_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193975_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193975_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193975_s0.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	UPEAOFCHTFWNFG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.6012
PSA	49.83
MR	46.6098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.42126
PM7_Total_Energy_ev	-2247.96602
PM7_Electronic_Energy_ev	-11956.14606
PM7_Dipole_Debye	2.94334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	204.69
PM7_COSMO_Volue_cubic_ang	217.53
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	9.745
PM7_Global_Hardness_ev	4.8725
PM7_Global_Softness_ev	0.20523345305284763
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-1.218125
PM7_Electrophilicity_ev	2.606111877886095
OPENEYE_Name	(2~{S},3~{R})-2-methyl-3-phenyl-oxirane-2-carboxylic acid
SMILES	c1ccc(cc1)C2C(O2)(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@]1(C)O[C@@H]1c1ccccc1
InChI	1/C10H10O3/c1-10(9(11)12)8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O3/c1-10(9(11)12)8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)/t8-,10+/m1/s1
AuxInfo	1/1/N:10,1,2,3,4,5,6,8,7,9,11,13,12/E:(3,4)(5,6)(11,12)/F:10,1,2,3,4,5,6,8,7,9,13,11,12/E:(3,4)(5,6)/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s8s9;s7;s1;s2;s3;s4;s5;s8;s10;s10;s10;s13;/rC:-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;-1.121,1.33,0;-1.7133,-.3008,0;-.9399,.3413,0;1.1733,-.9849,0;;1,0,0;2.6449,.5973,0;.407,-1.6274,0;.5,.8682,0;2.1129,-1.3272,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;2.1995,-1.8197,0;
Duplicates	ChEBI193975_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193975_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193975_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193975_s0.sdf