CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3753_m2 (1488)

Formula C₆H₅O₇

MW 189.1

InChIKey KRKNYBCHXYNGOX-JXHYHGBJNA-K

Entry_Date 2023-11-01

Net_Charge -3

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 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP -1.2485

PSA 132.13

MR 37.4712

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.83528

PM7_Total_Energy_ev -2869.16402

PM7_Electronic_Energy_ev -13551.20377

PM7_Dipole_Debye 4.17154

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.87

PM7_LUMO_Energy_ev 12.867

PM7_COSMO_Area_square_ang 188.29

PM7_COSMO_Volue_cubic_ang 196.46

PM7_Electron_Affinity_ev -12.867

PM7_Ionization_Energy_ev -1.87

PM7_Energy_Gap_ev 10.997

PM7_Global_Hardness_ev 5.4985

PM7_Global_Softness_ev 0.18186778212239701

PM7_Chemical_Potential_ev 7.3685

PM7_Electronigativity_ev -7.3685

PM7_Back_Donation_Energy_ev -1.374625

PM7_Electrophilicity_ev 4.937236723651905

OPENEYE_Name citrate

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)/p-3/fC6H5O7/q-3

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:m/E:m/rA:18nCCCCCCO-O-O-OOOOHHHHH/rB:;;s1;s2;s3s4s5;s1;s2;s3;d1;d2;d3;s6;s4;s4;s5;s5;s13;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;-2.7321,-1.7321,0;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.299,-1.9821,0;

Duplicates ChEBI3753_m2;ChEBI9397_m2;ChEBI16947;ChEBI31605_m1;ChEBI31645_m1;ChEBI32142_m1;ChEBI53258_m1;ChEBI63037_m1;ChEBI64733_m1;ChEBI64735_m1;ChEBI64746_m1;ChEBI64754_m1;ChEBI131391_m4;ChEBI131391_m5;ChEBI144434_m1;ChEBI157700_m2;ChEBI190513_m1;ChEBI190513_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3753_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3753_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3753_m2.sdf

Formula	C₆H₅O₇
MW	189.1
InChIKey	KRKNYBCHXYNGOX-JXHYHGBJNA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	-1.2485
PSA	132.13
MR	37.4712
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.83528
PM7_Total_Energy_ev	-2869.16402
PM7_Electronic_Energy_ev	-13551.20377
PM7_Dipole_Debye	4.17154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.87
PM7_LUMO_Energy_ev	12.867
PM7_COSMO_Area_square_ang	188.29
PM7_COSMO_Volue_cubic_ang	196.46
PM7_Electron_Affinity_ev	-12.867
PM7_Ionization_Energy_ev	-1.87
PM7_Energy_Gap_ev	10.997
PM7_Global_Hardness_ev	5.4985
PM7_Global_Softness_ev	0.18186778212239701
PM7_Chemical_Potential_ev	7.3685
PM7_Electronigativity_ev	-7.3685
PM7_Back_Donation_Energy_ev	-1.374625
PM7_Electrophilicity_ev	4.937236723651905
OPENEYE_Name	citrate
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)/p-3/fC6H5O7/q-3
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:m/E:m/rA:18nCCCCCCO-O-O-OOOOHHHHH/rB:;;s1;s2;s3s4s5;s1;s2;s3;d1;d2;d3;s6;s4;s4;s5;s5;s13;/rC:;-2,-3.4641,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;-2.7321,-1.7321,0;1,0,0;-3,-3.4641,0;-1.866,-.2321,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.299,-1.9821,0;
Duplicates	ChEBI3753_m2;ChEBI9397_m2;ChEBI16947;ChEBI31605_m1;ChEBI31645_m1;ChEBI32142_m1;ChEBI53258_m1;ChEBI63037_m1;ChEBI64733_m1;ChEBI64735_m1;ChEBI64746_m1;ChEBI64754_m1;ChEBI131391_m4;ChEBI131391_m5;ChEBI144434_m1;ChEBI157700_m2;ChEBI190513_m1;ChEBI190513_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3753_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3753_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3753_m2.sdf