CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37259_t1 (12033)

Formula C₇H₈O₅

MW 172.14

InChIKey SHGMTMIEIHNSMJ-UNWGINLWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.7678

PSA 94.83

MR 40.4044

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.71613

PM7_Total_Energy_ev -2446.50775

PM7_Electronic_Energy_ev -10964.77228

PM7_Dipole_Debye 5.38304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.46

PM7_LUMO_Energy_ev 7.125

PM7_COSMO_Area_square_ang 202.26

PM7_COSMO_Volue_cubic_ang 197.28

PM7_Electron_Affinity_ev -7.125

PM7_Ionization_Energy_ev 2.46

PM7_Energy_Gap_ev 9.585

PM7_Global_Hardness_ev 4.7925

PM7_Global_Softness_ev 0.20865936358894105

PM7_Chemical_Potential_ev 2.3325

PM7_Electronigativity_ev -2.3325

PM7_Back_Donation_Energy_ev -1.198125

PM7_Electrophilicity_ev 0.5676115023474179

OPENEYE_Name (~{Z})-3-hydroxyhept-2-enedioate

SMILES C(=CC(=O)[O-])(CCCC(=O)[O-])O

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

InChI 1/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h4,8H,1-3H2,(H,9,10)(H,11,12)/p-2/fC7H8O5/q-2

InChI_3D 1S/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h4,8H,1-3H2,(H,9,10)(H,11,12)/b5-4-

AuxInfo 1/1/N:7,5,6,4,1,3,2,8,10,12,9,11/E:(9,10)(11,12)/F:m/E:m/rA:20nCCCCCCCOOOO-O-HHHHHHHH/rB:;;w1s2;s1;s3;s5s6;s1;d2;d3;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;1.5,-.866,0;-2,-3.4641,0;1,0,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,-1.7321,0;-3,-3.4641,0;2.5,-.866,0;-1.5,-4.3301,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI37259_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t1.sdf

Formula	C₇H₈O₅
MW	172.14
InChIKey	SHGMTMIEIHNSMJ-UNWGINLWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.7678
PSA	94.83
MR	40.4044
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.71613
PM7_Total_Energy_ev	-2446.50775
PM7_Electronic_Energy_ev	-10964.77228
PM7_Dipole_Debye	5.38304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.46
PM7_LUMO_Energy_ev	7.125
PM7_COSMO_Area_square_ang	202.26
PM7_COSMO_Volue_cubic_ang	197.28
PM7_Electron_Affinity_ev	-7.125
PM7_Ionization_Energy_ev	2.46
PM7_Energy_Gap_ev	9.585
PM7_Global_Hardness_ev	4.7925
PM7_Global_Softness_ev	0.20865936358894105
PM7_Chemical_Potential_ev	2.3325
PM7_Electronigativity_ev	-2.3325
PM7_Back_Donation_Energy_ev	-1.198125
PM7_Electrophilicity_ev	0.5676115023474179
OPENEYE_Name	(~{Z})-3-hydroxyhept-2-enedioate
SMILES	C(=CC(=O)[O-])(CCCC(=O)[O-])O
Canonical_SMILES	OC(=O)CCC/C(=C/C(=O)O)/O
InChI	1/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h4,8H,1-3H2,(H,9,10)(H,11,12)/p-2/fC7H8O5/q-2
InChI_3D	1S/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h4,8H,1-3H2,(H,9,10)(H,11,12)/b5-4-
AuxInfo	1/1/N:7,5,6,4,1,3,2,8,10,12,9,11/E:(9,10)(11,12)/F:m/E:m/rA:20nCCCCCCCOOOO-O-HHHHHHHH/rB:;;w1s2;s1;s3;s5s6;s1;d2;d3;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;1.5,-.866,0;-2,-3.4641,0;1,0,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;1,-1.7321,0;-3,-3.4641,0;2.5,-.866,0;-1.5,-4.3301,0;1.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI37259_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37259_t1.sdf