CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4528_m2 (1803)

Formula C₆H₈O₇

MW 192.13

InChIKey KRKNYBCHXYNGOX-CUNNJMNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.85

logP -1.2485

PSA 132.13

MR 37.4712

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.47912

PM7_Total_Energy_ev -2913.25246

PM7_Electronic_Energy_ev -14642.3862

PM7_Dipole_Debye 4.04986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.189

PM7_LUMO_Energy_ev -0.02

PM7_COSMO_Area_square_ang 191.24

PM7_COSMO_Volue_cubic_ang 201.88

PM7_Electron_Affinity_ev 0.02

PM7_Ionization_Energy_ev 11.189

PM7_Energy_Gap_ev 11.169

PM7_Global_Hardness_ev 5.5845

PM7_Global_Softness_ev 0.17906706061420002

PM7_Chemical_Potential_ev -5.6045

PM7_Electronigativity_ev 5.6045

PM7_Back_Donation_Energy_ev -1.396125

PM7_Electrophilicity_ev 2.8122858134121227

OPENEYE_Name citric acid

SMILES C(=O)(CC(C(=O)O)(CC(=O)O)O)O

Canonical_SMILES OC(=O)C(CC(=O)O)(CC(=O)O)O

InChI 1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

InChI_3D 1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

AuxInfo 1/1/N:4,5,1,2,3,6,7,10,8,11,9,12,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:4,5,1,2,3,6,10,7,11,8,12,9,13/E:(1,2)(3,4)(7,9)(8,10)/rA:21nCCCCCCOOOOOOOHHHHHHHH/rB:;;s1;s2;s3s4s5;d1;d2;d3;s1;s2;s3;s6;s4;s4;s5;s5;s10;s11;s12;s13;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-.5,.866,0;-1.5,-4.3301,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1.75,-4.7631,0;-3.1651,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI4528_m2;ChEBI7790_m2;ChEBI9317_m1;ChEBI9636_m1;ChEBI31352_m2;ChEBI31404_m2;ChEBI31567_m2;ChEBI31602_m2;ChEBI31724_m1;ChEBI31848_m3;ChEBI31867_m1;ChEBI31901_m2;ChEBI31982_m2;ChEBI32069_m1;ChEBI32182_m2;ChEBI50190_m2;ChEBI53785_m2;ChEBI58987_m2;ChEBI71197_m1;ChEBI76049;ChEBI79399_m2;ChEBI79399_m5

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4528_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4528_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4528_m2.sdf

Formula	C₆H₈O₇
MW	192.13
InChIKey	KRKNYBCHXYNGOX-CUNNJMNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.85
logP	-1.2485
PSA	132.13
MR	37.4712
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.47912
PM7_Total_Energy_ev	-2913.25246
PM7_Electronic_Energy_ev	-14642.3862
PM7_Dipole_Debye	4.04986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.189
PM7_LUMO_Energy_ev	-0.02
PM7_COSMO_Area_square_ang	191.24
PM7_COSMO_Volue_cubic_ang	201.88
PM7_Electron_Affinity_ev	0.02
PM7_Ionization_Energy_ev	11.189
PM7_Energy_Gap_ev	11.169
PM7_Global_Hardness_ev	5.5845
PM7_Global_Softness_ev	0.17906706061420002
PM7_Chemical_Potential_ev	-5.6045
PM7_Electronigativity_ev	5.6045
PM7_Back_Donation_Energy_ev	-1.396125
PM7_Electrophilicity_ev	2.8122858134121227
OPENEYE_Name	citric acid
SMILES	C(=O)(CC(C(=O)O)(CC(=O)O)O)O
Canonical_SMILES	OC(=O)C(CC(=O)O)(CC(=O)O)O
InChI	1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H
InChI_3D	1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
AuxInfo	1/1/N:4,5,1,2,3,6,7,10,8,11,9,12,13/E:(1,2)(3,4)(7,8,9,10)(11,12)/gE:(1,2)/F:4,5,1,2,3,6,10,7,11,8,12,9,13/E:(1,2)(3,4)(7,9)(8,10)/rA:21nCCCCCCOOOOOOOHHHHHHHH/rB:;;s1;s2;s3s4s5;d1;d2;d3;s1;s2;s3;s6;s4;s4;s5;s5;s10;s11;s12;s13;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-.5,.866,0;-1.5,-4.3301,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1.75,-4.7631,0;-3.1651,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI4528_m2;ChEBI7790_m2;ChEBI9317_m1;ChEBI9636_m1;ChEBI31352_m2;ChEBI31404_m2;ChEBI31567_m2;ChEBI31602_m2;ChEBI31724_m1;ChEBI31848_m3;ChEBI31867_m1;ChEBI31901_m2;ChEBI31982_m2;ChEBI32069_m1;ChEBI32182_m2;ChEBI50190_m2;ChEBI53785_m2;ChEBI58987_m2;ChEBI71197_m1;ChEBI76049;ChEBI79399_m2;ChEBI79399_m5
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4528_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4528_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4528_m2.sdf