CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15404 (4931)

Formula C₇H₇O₇

MW 203.13

InChIKey OEJZZCGRGVFWHK-ZCGBQTGKNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

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 -0.75

logP -1.0025

PSA 132.13

MR 42.2402

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.98734

PM7_Total_Energy_ev -3020.05315

PM7_Electronic_Energy_ev -14806.15916

PM7_Dipole_Debye 4.72081

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.112

PM7_LUMO_Energy_ev 12.143

PM7_COSMO_Area_square_ang 211.65

PM7_COSMO_Volue_cubic_ang 219.58

PM7_Electron_Affinity_ev -12.143

PM7_Ionization_Energy_ev -1.112

PM7_Energy_Gap_ev 11.031

PM7_Global_Hardness_ev 5.5155

PM7_Global_Softness_ev 0.18130722509291997

PM7_Chemical_Potential_ev 6.6275

PM7_Electronigativity_ev -6.6275

PM7_Back_Donation_Energy_ev -1.378875

PM7_Electrophilicity_ev 3.98184718067265

OPENEYE_Name (1~{R},2~{S})-1-hydroxybutane-1,2,4-tricarboxylate

SMILES C(=O)(CCC(C(=O)[O-])C(C(=O)[O-])O)[O-]

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

InChI 1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/fC7H7O7/q-3

InChI_3D 1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1

AuxInfo 1/1/N:5,4,6,1,7,2,3,8,11,14,9,12,10,13/E:(8,9)(11,12)(13,14)/F:m/E:m/rA:21cCCCCCCCO-O-O-OOOOHHHHHHH/rB:;;s1;s4;s2s5;s3s6;s1;s2;s3;d1;d2;d3;s7;s4;s4;s5;s5;s6;s7;s14;/rC:;-2.366,-2.0981,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-3.2321,-2.5981,0;-3.5,-4.3301,0;1,0,0;-2.366,-1.0981,0;-2,-5.1962,0;-1.134,-3.9641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.134,-4.4641,0;

Duplicates ChEBI15404;ChEBI30904_s0;ChEBI36455_m1_s0;ChEBI36456_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15404.sdf

Formula	C₇H₇O₇
MW	203.13
InChIKey	OEJZZCGRGVFWHK-ZCGBQTGKNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
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	-0.75
logP	-1.0025
PSA	132.13
MR	42.2402
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.98734
PM7_Total_Energy_ev	-3020.05315
PM7_Electronic_Energy_ev	-14806.15916
PM7_Dipole_Debye	4.72081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.112
PM7_LUMO_Energy_ev	12.143
PM7_COSMO_Area_square_ang	211.65
PM7_COSMO_Volue_cubic_ang	219.58
PM7_Electron_Affinity_ev	-12.143
PM7_Ionization_Energy_ev	-1.112
PM7_Energy_Gap_ev	11.031
PM7_Global_Hardness_ev	5.5155
PM7_Global_Softness_ev	0.18130722509291997
PM7_Chemical_Potential_ev	6.6275
PM7_Electronigativity_ev	-6.6275
PM7_Back_Donation_Energy_ev	-1.378875
PM7_Electrophilicity_ev	3.98184718067265
OPENEYE_Name	(1~{R},2~{S})-1-hydroxybutane-1,2,4-tricarboxylate
SMILES	C(=O)(CCC(C(=O)[O-])C(C(=O)[O-])O)[O-]
Canonical_SMILES	OC(=O)CC[C@@H]([C@H](C(=O)O)O)C(=O)O
InChI	1/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/fC7H7O7/q-3
InChI_3D	1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1
AuxInfo	1/1/N:5,4,6,1,7,2,3,8,11,14,9,12,10,13/E:(8,9)(11,12)(13,14)/F:m/E:m/rA:21cCCCCCCCO-O-O-OOOOHHHHHHH/rB:;;s1;s4;s2s5;s3s6;s1;s2;s3;d1;d2;d3;s7;s4;s4;s5;s5;s6;s7;s14;/rC:;-2.366,-2.0981,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-3.2321,-2.5981,0;-3.5,-4.3301,0;1,0,0;-2.366,-1.0981,0;-2,-5.1962,0;-1.134,-3.9641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.134,-4.4641,0;
Duplicates	ChEBI15404;ChEBI30904_s0;ChEBI36455_m1_s0;ChEBI36456_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15404.sdf