CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16666 (5801)

Formula C₁₀H₁₀O₆

MW 226.19

InChIKey FPWMCUPFBRFMLH-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP -0.4119

PSA 111.9

MR 51.7674

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.89319

PM7_Total_Energy_ev -3134.34901

PM7_Electronic_Energy_ev -17938.2916

PM7_Dipole_Debye 2.41191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.385

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 226.06

PM7_COSMO_Volue_cubic_ang 245.74

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 10.385

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -5.7855

PM7_Electronigativity_ev 5.7855

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 3.6386574899445594

OPENEYE_Name 1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid

SMILES C1=CC(C=CC1O)(C(=O)O)CC(=O)C(=O)O

Canonical_SMILES O[C@@H]1C=C[C@@](C=C1)(CC(=O)C(=O)O)C(=O)O

InChI 1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10-

AuxInfo 1/1/N:1,2,3,4,10,8,5,6,7,9,16,11,12,14,13,15/E:(1,2)(3,4)(13,14)(15,16)/F:1,2,3,4,10,8,5,6,7,9,16,11,14,12,15,13/E:(1,2)(3,4)/rA:26nCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;d2;;s5;;s1s2;s3s4s7;s5s9;d5;d6;d7;s6;s7;s8;s1;s2;s3;s4;s8;s10;s10;s14;s15;s16;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;4.4423,.5223,0;4.7824,-.418,0;2.34,2.6473,0;;1.735,1.0052,0;3.4578,.6979,0;5.0866,1.2871,0;4.1382,-1.1828,0;3.3255,2.8171,0;5.7669,-.5936,0;1.7002,3.4159,0;-.3402,-.9404,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;3.37,.2057,0;3.5456,1.1902,0;5.937,-1.0638,0;1.8731,3.885,0;-.8324,-1.0281,0;

Duplicates ChEBI16666;ChEBI84387

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16666.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16666.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16666.sdf

Formula	C₁₀H₁₀O₆
MW	226.19
InChIKey	FPWMCUPFBRFMLH-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	-0.4119
PSA	111.9
MR	51.7674
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.89319
PM7_Total_Energy_ev	-3134.34901
PM7_Electronic_Energy_ev	-17938.2916
PM7_Dipole_Debye	2.41191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.385
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	226.06
PM7_COSMO_Volue_cubic_ang	245.74
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	10.385
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-5.7855
PM7_Electronigativity_ev	5.7855
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	3.6386574899445594
OPENEYE_Name	1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid
SMILES	C1=CC(C=CC1O)(C(=O)O)CC(=O)C(=O)O
Canonical_SMILES	O[C@@H]1C=C[C@@](C=C1)(CC(=O)C(=O)O)C(=O)O
InChI	1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10-
AuxInfo	1/1/N:1,2,3,4,10,8,5,6,7,9,16,11,12,14,13,15/E:(1,2)(3,4)(13,14)(15,16)/F:1,2,3,4,10,8,5,6,7,9,16,11,14,12,15,13/E:(1,2)(3,4)/rA:26nCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;d2;;s5;;s1s2;s3s4s7;s5s9;d5;d6;d7;s6;s7;s8;s1;s2;s3;s4;s8;s10;s10;s14;s15;s16;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;4.4423,.5223,0;4.7824,-.418,0;2.34,2.6473,0;;1.735,1.0052,0;3.4578,.6979,0;5.0866,1.2871,0;4.1382,-1.1828,0;3.3255,2.8171,0;5.7669,-.5936,0;1.7002,3.4159,0;-.3402,-.9404,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;3.37,.2057,0;3.5456,1.1902,0;5.937,-1.0638,0;1.8731,3.885,0;-.8324,-1.0281,0;
Duplicates	ChEBI16666;ChEBI84387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16666.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16666.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16666.sdf