CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187304_s0 (101736)

Formula C₁₀H₈O₃

MW 176.17

InChIKey UBMRQHZPEXIXEJ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 6

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 1.59

logP 0.4213

PSA 49.83

MR 46.7768

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.99226

PM7_Total_Energy_ev -2218.1009

PM7_Electronic_Energy_ev -10162.43531

PM7_Dipole_Debye 0.74939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.938

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 227.64

PM7_COSMO_Volue_cubic_ang 216.33

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.938

PM7_Energy_Gap_ev 8.802

PM7_Global_Hardness_ev 4.401

PM7_Global_Softness_ev 0.22722108611679165

PM7_Chemical_Potential_ev -5.537

PM7_Electronigativity_ev 5.537

PM7_Back_Donation_Energy_ev -1.10025

PM7_Electrophilicity_ev 3.4831139513746874

OPENEYE_Name (~{Z})-7-[(2~{R},3~{R})-3-methyloxiran-2-yl]hept-2-en-4,6-diynoic acid

SMILES C(#CC=CC(=O)O)C#CC1C(O1)C

Canonical_SMILES OC(=O)/C=CC#CC#C[C@H]1O[C@@H]1C

InChI 1/C10H8O3/c1-8-9(13-8)6-4-2-3-5-7-10(11)12/h5,7-9H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H8O3/c1-8-9(13-8)6-4-2-3-5-7-10(11)12/h5,7-9H,1H3,(H,11,12)/b7-5-/t8-,9-/m1/s1

AuxInfo 1/1/N:10,1,3,2,5,4,6,9,8,7,11,13,12/E:(11,12)/F:10,1,3,2,5,4,6,9,8,7,13,11,12/rA:21cCCCCCCCCCCOOOHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;s4;s8;s9;d7;s8s9;s7;s5;s6;s8;s9;s10;s10;s10;s13;/rC:-.5199,-2.9546,0;-.3466,-1.9697,0;-.6932,-3.9395,0;-.1733,-.9849,0;-.8665,-4.9244,0;-.1002,-5.5669,0;-.2735,-6.5517,0;;1,0,0;2.6449,.5973,0;-1.213,-6.8941,0;.5,.8682,0;.4928,-7.1942,0;-1.3362,-5.0955,0;.3696,-5.3957,0;-.47,.1707,0;1.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;.4062,-7.6867,0;

Duplicates ChEBI187304_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187304_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187304_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187304_s0.sdf

Formula	C₁₀H₈O₃
MW	176.17
InChIKey	UBMRQHZPEXIXEJ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	6
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	1.59
logP	0.4213
PSA	49.83
MR	46.7768
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.99226
PM7_Total_Energy_ev	-2218.1009
PM7_Electronic_Energy_ev	-10162.43531
PM7_Dipole_Debye	0.74939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.938
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	227.64
PM7_COSMO_Volue_cubic_ang	216.33
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.938
PM7_Energy_Gap_ev	8.802
PM7_Global_Hardness_ev	4.401
PM7_Global_Softness_ev	0.22722108611679165
PM7_Chemical_Potential_ev	-5.537
PM7_Electronigativity_ev	5.537
PM7_Back_Donation_Energy_ev	-1.10025
PM7_Electrophilicity_ev	3.4831139513746874
OPENEYE_Name	(~{Z})-7-[(2~{R},3~{R})-3-methyloxiran-2-yl]hept-2-en-4,6-diynoic acid
SMILES	C(#CC=CC(=O)O)C#CC1C(O1)C
Canonical_SMILES	OC(=O)/C=CC#CC#C[C@H]1O[C@@H]1C
InChI	1/C10H8O3/c1-8-9(13-8)6-4-2-3-5-7-10(11)12/h5,7-9H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H8O3/c1-8-9(13-8)6-4-2-3-5-7-10(11)12/h5,7-9H,1H3,(H,11,12)/b7-5-/t8-,9-/m1/s1
AuxInfo	1/1/N:10,1,3,2,5,4,6,9,8,7,11,13,12/E:(11,12)/F:10,1,3,2,5,4,6,9,8,7,13,11,12/rA:21cCCCCCCCCCCOOOHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;s4;s8;s9;d7;s8s9;s7;s5;s6;s8;s9;s10;s10;s10;s13;/rC:-.5199,-2.9546,0;-.3466,-1.9697,0;-.6932,-3.9395,0;-.1733,-.9849,0;-.8665,-4.9244,0;-.1002,-5.5669,0;-.2735,-6.5517,0;;1,0,0;2.6449,.5973,0;-1.213,-6.8941,0;.5,.8682,0;.4928,-7.1942,0;-1.3362,-5.0955,0;.3696,-5.3957,0;-.47,.1707,0;1.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;.4062,-7.6867,0;
Duplicates	ChEBI187304_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187304_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187304_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187304_s0.sdf