CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189043_s0 (103317)

Formula C₉H₈O₄

MW 180.16

InChIKey UCVOVUPTIUKZET-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.9167

PSA 70.06

MR 43.7878

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.8386

PM7_Total_Energy_ev -2393.32997

PM7_Electronic_Energy_ev -11752.7546

PM7_Dipole_Debye 2.61816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 202.89

PM7_COSMO_Volue_cubic_ang 204.53

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 2.637773832737515

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

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

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

InChI 1/C9H8O4/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/f/h11H

InChI_3D 1S/C9H8O4/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/t7-,8+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,12,10,13,11/E:(1,2)(3,4)(11,12)/F:1,2,3,4,5,6,8,9,7,12,13,10,11/E:(1,2)(3,4)/rA:21cCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s8s9;s6;s7;s1;s2;s3;s4;s8;s9;s12;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;2.7055,-.302,0;.5,.8682,0;-3.7695,1.3689,0;2.1143,1.326,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;-4.1523,1.0472,0;2.5843,1.4967,0;

Duplicates ChEBI189043_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189043_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189043_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189043_s0.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	UCVOVUPTIUKZET-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.9167
PSA	70.06
MR	43.7878
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.8386
PM7_Total_Energy_ev	-2393.32997
PM7_Electronic_Energy_ev	-11752.7546
PM7_Dipole_Debye	2.61816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	202.89
PM7_COSMO_Volue_cubic_ang	204.53
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	2.637773832737515
OPENEYE_Name	(2~{S},3~{R})-3-(4-hydroxyphenyl)oxirane-2-carboxylic acid
SMILES	c1cc(ccc1C2C(O2)C(=O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H]1c1ccc(cc1)O
InChI	1/C9H8O4/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O4/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)/t7-,8+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,12,10,13,11/E:(1,2)(3,4)(11,12)/F:1,2,3,4,5,6,8,9,7,12,13,10,11/E:(1,2)(3,4)/rA:21cCCCCCCCCCOOOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s8s9;s6;s7;s1;s2;s3;s4;s8;s9;s12;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;2.7055,-.302,0;.5,.8682,0;-3.7695,1.3689,0;2.1143,1.326,0;-1.6158,-.7965,0;-.7282,1.6477,0;-3.0303,-.2839,0;-2.142,2.1623,0;-.0866,-.4924,0;1.0866,-.4924,0;-4.1523,1.0472,0;2.5843,1.4967,0;
Duplicates	ChEBI189043_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189043_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189043_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189043_s0.sdf