CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185247_s0_t1 (99896)

Formula C₇H₉O₅

MW 173.15

InChIKey CGPQWORSAXPOLY-ICQUDMJNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.7678

PSA 94.83

MR 40.4044

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.46154

PM7_Total_Energy_ev -2460.36068

PM7_Electronic_Energy_ev -11888.90465

PM7_Dipole_Debye 8.35192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.501

PM7_LUMO_Energy_ev 2.997

PM7_COSMO_Area_square_ang 191.65

PM7_COSMO_Volue_cubic_ang 193.32

PM7_Electron_Affinity_ev -2.997

PM7_Ionization_Energy_ev 5.501

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -1.252

PM7_Electronigativity_ev 1.252

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 0.18445563662038125

OPENEYE_Name (~{E})-4,5-dihydroxy-6-oxo-hept-4-enoate

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

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

InChI 1/C7H10O5/c1-4(8)7(12)5(9)2-3-6(10)11/h9,12H,2-3H2,1H3,(H,10,11)/p-1/fC7H9O5/q-1

InChI_3D 1S/C7H10O5/c1-4(8)7(12)5(9)2-3-6(10)11/h9,12H,2-3H2,1H3,(H,10,11)/b7-5+

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,9,10,11,12/E:(10,11)/F:m/E:m/rA:21nCCCCCCCOOOO-OHHHHHHHHH/rB:;;s1;s2;s3s5;s1w2;d1;s2;d3;s3;s7;s4;s4;s4;s5;s5;s6;s6;s9;s12;/rC:;0,1.7321,0;3,1.7321,0;-.5,-.866,0;1,1.7321,0;2,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;3.5,2.5981,0;3.5,.866,0;-1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1,1.2321,0;1,2.2321,0;2,2.2321,0;2,1.2321,0;-1,2.5981,0;-1.75,1.299,0;

Duplicates ChEBI185247_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t1.sdf

Formula	C₇H₉O₅
MW	173.15
InChIKey	CGPQWORSAXPOLY-ICQUDMJNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.7678
PSA	94.83
MR	40.4044
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.46154
PM7_Total_Energy_ev	-2460.36068
PM7_Electronic_Energy_ev	-11888.90465
PM7_Dipole_Debye	8.35192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.501
PM7_LUMO_Energy_ev	2.997
PM7_COSMO_Area_square_ang	191.65
PM7_COSMO_Volue_cubic_ang	193.32
PM7_Electron_Affinity_ev	-2.997
PM7_Ionization_Energy_ev	5.501
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-1.252
PM7_Electronigativity_ev	1.252
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	0.18445563662038125
OPENEYE_Name	(~{E})-4,5-dihydroxy-6-oxo-hept-4-enoate
SMILES	C(=O)(C)C(=C(CCC(=O)[O-])O)O
Canonical_SMILES	OC(=O)CC/C(=C(/C(=O)C)O)/O
InChI	1/C7H10O5/c1-4(8)7(12)5(9)2-3-6(10)11/h9,12H,2-3H2,1H3,(H,10,11)/p-1/fC7H9O5/q-1
InChI_3D	1S/C7H10O5/c1-4(8)7(12)5(9)2-3-6(10)11/h9,12H,2-3H2,1H3,(H,10,11)/b7-5+
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,9,10,11,12/E:(10,11)/F:m/E:m/rA:21nCCCCCCCOOOO-OHHHHHHHHH/rB:;;s1;s2;s3s5;s1w2;d1;s2;d3;s3;s7;s4;s4;s4;s5;s5;s6;s6;s9;s12;/rC:;0,1.7321,0;3,1.7321,0;-.5,-.866,0;1,1.7321,0;2,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;3.5,2.5981,0;3.5,.866,0;-1.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1,1.2321,0;1,2.2321,0;2,2.2321,0;2,1.2321,0;-1,2.5981,0;-1.75,1.299,0;
Duplicates	ChEBI185247_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185247_s0_t1.sdf