CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184357_s0 (99092)

Formula C₁₀H₈O₅

MW 208.17

InChIKey ZJUOAJGNUQVJQZ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.9398

PSA 68.29

MR 47.8278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.47849

PM7_Total_Energy_ev -2810.467

PM7_Electronic_Energy_ev -14781.87544

PM7_Dipole_Debye 2.36596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 218.94

PM7_COSMO_Volue_cubic_ang 223.14

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.6703838741226558

OPENEYE_Name (2~{S},3~{R})-3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid

SMILES c1cc2c(cc1C3C(O3)C(=O)O)OCO2

Canonical_SMILES OC(=O)[C@H]1O[C@@H]1c1ccc2c(c1)OCO2

InChI 1/C10H8O5/c11-10(12)9-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3,8-9H,4H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H8O5/c11-10(12)9-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3,8-9H,4H2,(H,11,12)/t8-,9+/m1/s1

AuxInfo 1/1/N:1,2,3,8,4,5,6,9,10,7,11,15,12,13,14/E:(11,12)/F:1,2,3,8,4,5,6,9,10,7,15,11,12,13,14/rA:23cCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;d7;s5s8;s6s8;s9s10;s7;s1;s2;s3;s8;s8;s9;s10;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.8497,-3.2132,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.5076,-2.2735,0;-2.8345,-3.3868,0;2.6938,.311,0;2.6938,-1.3184,0;-.521,-2.4479,0;-1.2069,-3.9792,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.1871,-1.1243,0;-1.9407,-2.0236,0;-1.3779,-4.4491,0;

Duplicates ChEBI184357_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184357_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184357_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184357_s0.sdf

Formula	C₁₀H₈O₅
MW	208.17
InChIKey	ZJUOAJGNUQVJQZ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.9398
PSA	68.29
MR	47.8278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.47849
PM7_Total_Energy_ev	-2810.467
PM7_Electronic_Energy_ev	-14781.87544
PM7_Dipole_Debye	2.36596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	218.94
PM7_COSMO_Volue_cubic_ang	223.14
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.6703838741226558
OPENEYE_Name	(2~{S},3~{R})-3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
SMILES	c1cc2c(cc1C3C(O3)C(=O)O)OCO2
Canonical_SMILES	OC(=O)[C@H]1O[C@@H]1c1ccc2c(c1)OCO2
InChI	1/C10H8O5/c11-10(12)9-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3,8-9H,4H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H8O5/c11-10(12)9-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3,8-9H,4H2,(H,11,12)/t8-,9+/m1/s1
AuxInfo	1/1/N:1,2,3,8,4,5,6,9,10,7,11,15,12,13,14/E:(11,12)/F:1,2,3,8,4,5,6,9,10,7,15,11,12,13,14/rA:23cCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;d7;s5s8;s6s8;s9s10;s7;s1;s2;s3;s8;s8;s9;s10;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.8497,-3.2132,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.5076,-2.2735,0;-2.8345,-3.3868,0;2.6938,.311,0;2.6938,-1.3184,0;-.521,-2.4479,0;-1.2069,-3.9792,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.1871,-1.1243,0;-1.9407,-2.0236,0;-1.3779,-4.4491,0;
Duplicates	ChEBI184357_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184357_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184357_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184357_s0.sdf