CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46673_t1 (13664)

Formula C₅H₈O₅

MW 148.12

InChIKey RZNTYEPAXGBXIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP -1.1339

PSA 97.99

MR 31.3422

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.03282

PM7_Total_Energy_ev -2197.68017

PM7_Electronic_Energy_ev -9695.77121

PM7_Dipole_Debye 4.1781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 167.21

PM7_COSMO_Volue_cubic_ang 163.91

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.9417670834800984

OPENEYE_Name (~{Z},4~{R})-1,2,4,5-tetrahydroxypent-1-en-3-one

SMILES C(=C(C(=O)C(CO)O)O)O

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

InChI 1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4,6-9H,2H2

InChI_3D 1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4,6-9H,2H2/b3-1-/t4-/m1/s1

AuxInfo 1/0/N:1,3,2,5,4,6,8,7,10,9/rA:18cCCCCCOOOOOHHHHHHHH/rB:w1;;s2;s3s4;s1;s2;s3;d4;s5;s1;s3;s3;s5;s6;s7;s8;s10;/rC:;-.5,-.866,0;2,-1.7321,0;0,-1.7321,0;1,-1.7321,0;-.5,.866,0;-1.5,-.866,0;3,-1.7321,0;-.5,-2.5981,0;1,-2.7321,0;.5,0,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;-.25,1.299,0;-1.75,-1.299,0;3.25,-1.299,0;.567,-2.9821,0;

Duplicates ChEBI46673_t1;ChEBI46675_t1;ChEBI60785_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t1.sdf

Formula	C₅H₈O₅
MW	148.12
InChIKey	RZNTYEPAXGBXIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	-1.1339
PSA	97.99
MR	31.3422
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.03282
PM7_Total_Energy_ev	-2197.68017
PM7_Electronic_Energy_ev	-9695.77121
PM7_Dipole_Debye	4.1781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	167.21
PM7_COSMO_Volue_cubic_ang	163.91
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.9417670834800984
OPENEYE_Name	(~{Z},4~{R})-1,2,4,5-tetrahydroxypent-1-en-3-one
SMILES	C(=C(C(=O)C(CO)O)O)O
Canonical_SMILES	OC[C@H](C(=O)/C(=C/O)/O)O
InChI	1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4,6-9H,2H2
InChI_3D	1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4,6-9H,2H2/b3-1-/t4-/m1/s1
AuxInfo	1/0/N:1,3,2,5,4,6,8,7,10,9/rA:18cCCCCCOOOOOHHHHHHHH/rB:w1;;s2;s3s4;s1;s2;s3;d4;s5;s1;s3;s3;s5;s6;s7;s8;s10;/rC:;-.5,-.866,0;2,-1.7321,0;0,-1.7321,0;1,-1.7321,0;-.5,.866,0;-1.5,-.866,0;3,-1.7321,0;-.5,-2.5981,0;1,-2.7321,0;.5,0,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;-.25,1.299,0;-1.75,-1.299,0;3.25,-1.299,0;.567,-2.9821,0;
Duplicates	ChEBI46673_t1;ChEBI46675_t1;ChEBI60785_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46673_t1.sdf