CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7814_s0_t1 (3489)

Formula C₇H₅O₇

MW 201.11

InChIKey DJEXROHGOSXJRA-JKGHENBINA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP -0.1675

PSA 132.13

MR 42.1762

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.37899

PM7_Total_Energy_ev -2992.02544

PM7_Electronic_Energy_ev -14102.69262

PM7_Dipole_Debye 3.93561

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.26

PM7_LUMO_Energy_ev 11.307

PM7_COSMO_Area_square_ang 209.57

PM7_COSMO_Volue_cubic_ang 216.3

PM7_Electron_Affinity_ev -11.307

PM7_Ionization_Energy_ev -1.26

PM7_Energy_Gap_ev 10.047

PM7_Global_Hardness_ev 5.0235

PM7_Global_Softness_ev 0.19906439733253709

PM7_Chemical_Potential_ev 6.2835

PM7_Electronigativity_ev -6.2835

PM7_Back_Donation_Energy_ev -1.255875

PM7_Electrophilicity_ev 3.929767318602568

OPENEYE_Name (~{E})-1-hydroxybut-1-ene-1,2,4-tricarboxylate

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

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

InChI 1/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/fC7H5O7/q-3

InChI_3D 1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/b5-3+

AuxInfo 1/1/N:6,5,7,3,1,4,2,10,13,8,11,14,9,12/E:(8,9)(11,12)(13,14)/F:m/E:m/rA:19nCCCCCCCOOOOO-O-O-HHHHH/rB:s1;;;s3;s5;w1s4s6;s1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s8;/rC:;-.5,-.866,0;2.5,-2.5981,0;1.5,.866,0;2,-1.7321,0;1.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;2,-3.4641,0;2.5,.866,0;0,-1.7321,0;3.5,-2.5981,0;1,1.7321,0;1.567,-1.9821,0;2.433,-1.4821,0;1.067,-1.116,0;1.933,-.616,0;-.25,1.299,0;

Duplicates ChEBI7814_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t1.sdf

Formula	C₇H₅O₇
MW	201.11
InChIKey	DJEXROHGOSXJRA-JKGHENBINA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	-0.1675
PSA	132.13
MR	42.1762
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.37899
PM7_Total_Energy_ev	-2992.02544
PM7_Electronic_Energy_ev	-14102.69262
PM7_Dipole_Debye	3.93561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.26
PM7_LUMO_Energy_ev	11.307
PM7_COSMO_Area_square_ang	209.57
PM7_COSMO_Volue_cubic_ang	216.3
PM7_Electron_Affinity_ev	-11.307
PM7_Ionization_Energy_ev	-1.26
PM7_Energy_Gap_ev	10.047
PM7_Global_Hardness_ev	5.0235
PM7_Global_Softness_ev	0.19906439733253709
PM7_Chemical_Potential_ev	6.2835
PM7_Electronigativity_ev	-6.2835
PM7_Back_Donation_Energy_ev	-1.255875
PM7_Electrophilicity_ev	3.929767318602568
OPENEYE_Name	(~{E})-1-hydroxybut-1-ene-1,2,4-tricarboxylate
SMILES	C(=C(C(=O)[O-])CCC(=O)[O-])(C(=O)[O-])O
Canonical_SMILES	OC(=O)CC/C(=C(/C(=O)O)O)/C(=O)O
InChI	1/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/fC7H5O7/q-3
InChI_3D	1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/b5-3+
AuxInfo	1/1/N:6,5,7,3,1,4,2,10,13,8,11,14,9,12/E:(8,9)(11,12)(13,14)/F:m/E:m/rA:19nCCCCCCCOOOOO-O-O-HHHHH/rB:s1;;;s3;s5;w1s4s6;s1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s8;/rC:;-.5,-.866,0;2.5,-2.5981,0;1.5,.866,0;2,-1.7321,0;1.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;2,-3.4641,0;2.5,.866,0;0,-1.7321,0;3.5,-2.5981,0;1,1.7321,0;1.567,-1.9821,0;2.433,-1.4821,0;1.067,-1.116,0;1.933,-.616,0;-.25,1.299,0;
Duplicates	ChEBI7814_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7814_s0_t1.sdf