CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189899_s0 (104013)

Formula C₁₀H₁₀O₃

MW 178.19

InChIKey KYFKCKUXXZSOTF-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 0.93

logP 1.5195

PSA 49.83

MR 46.7308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.31148

PM7_Total_Energy_ev -2248.06799

PM7_Electronic_Energy_ev -11574.05509

PM7_Dipole_Debye 2.74779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -0.184

PM7_COSMO_Area_square_ang 212.19

PM7_COSMO_Volue_cubic_ang 215.86

PM7_Electron_Affinity_ev 0.184

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 9.501

PM7_Global_Hardness_ev 4.7505

PM7_Global_Softness_ev 0.2105041574571098

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.187625

PM7_Electrophilicity_ev 2.562813414377434

OPENEYE_Name (2~{S},3~{R})-3-(p-tolyl)oxirane-2-carboxylic acid

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

Canonical_SMILES OC(=O)[C@H]1O[C@@H]1c1ccc(cc1)C

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

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

AuxInfo 1/1/N:10,3,4,1,2,6,5,8,9,7,11,13,12/E:(2,3)(4,5)(11,12)/F:10,3,4,1,2,6,5,8,9,7,13,11,12/E:(2,3)(4,5)/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;d7;s8s9;s7;s1;s2;s3;s4;s8;s9;s10;s10;s10;s13;/rC:.4649,-2.3638,0;-1.2438,-2.0632,0;.2907,-3.3538,0;-1.418,-3.0532,0;-.3033,-1.7235,0;-.6516,-3.7035,0;1.9399,.3413,0;;1,0,0;-.8249,-4.6884,0;2.7055,-.302,0;.5,.8682,0;2.1143,1.326,0;.9344,-2.192,0;-1.6265,-1.7414,0;.6748,-3.6739,0;-1.8883,-3.223,0;-.47,.1707,0;1.0866,-.4924,0;-.3325,-4.775,0;-.9116,-5.1808,0;-1.3174,-4.6017,0;2.5843,1.4967,0;

Duplicates ChEBI189899_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189899_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189899_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189899_s0.sdf

Formula	C₁₀H₁₀O₃
MW	178.19
InChIKey	KYFKCKUXXZSOTF-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	0.93
logP	1.5195
PSA	49.83
MR	46.7308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.31148
PM7_Total_Energy_ev	-2248.06799
PM7_Electronic_Energy_ev	-11574.05509
PM7_Dipole_Debye	2.74779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-0.184
PM7_COSMO_Area_square_ang	212.19
PM7_COSMO_Volue_cubic_ang	215.86
PM7_Electron_Affinity_ev	0.184
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	9.501
PM7_Global_Hardness_ev	4.7505
PM7_Global_Softness_ev	0.2105041574571098
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.187625
PM7_Electrophilicity_ev	2.562813414377434
OPENEYE_Name	(2~{S},3~{R})-3-(p-tolyl)oxirane-2-carboxylic acid
SMILES	c1cc(ccc1C2C(O2)C(=O)O)C
Canonical_SMILES	OC(=O)[C@H]1O[C@@H]1c1ccc(cc1)C
InChI	1/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)/t8-,9+/m1/s1
AuxInfo	1/1/N:10,3,4,1,2,6,5,8,9,7,11,13,12/E:(2,3)(4,5)(11,12)/F:10,3,4,1,2,6,5,8,9,7,13,11,12/E:(2,3)(4,5)/rA:23cCCCCCCCCCCOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s6;d7;s8s9;s7;s1;s2;s3;s4;s8;s9;s10;s10;s10;s13;/rC:.4649,-2.3638,0;-1.2438,-2.0632,0;.2907,-3.3538,0;-1.418,-3.0532,0;-.3033,-1.7235,0;-.6516,-3.7035,0;1.9399,.3413,0;;1,0,0;-.8249,-4.6884,0;2.7055,-.302,0;.5,.8682,0;2.1143,1.326,0;.9344,-2.192,0;-1.6265,-1.7414,0;.6748,-3.6739,0;-1.8883,-3.223,0;-.47,.1707,0;1.0866,-.4924,0;-.3325,-4.775,0;-.9116,-5.1808,0;-1.3174,-4.6017,0;2.5843,1.4967,0;
Duplicates	ChEBI189899_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189899_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189899_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189899_s0.sdf