CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194327_s0 (107587)

Formula C₆H₈O₅

MW 160.13

InChIKey CCBGJZIXYONESN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -1.8588

PSA 86.99

MR 33.1764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.87597

PM7_Total_Energy_ev -2320.52783

PM7_Electronic_Energy_ev -11278.35097

PM7_Dipole_Debye 4.15272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.4

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 168.89

PM7_COSMO_Volue_cubic_ang 173.23

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 10.4

PM7_Energy_Gap_ev 9.386

PM7_Global_Hardness_ev 4.693

PM7_Global_Softness_ev 0.21308331557639038

PM7_Chemical_Potential_ev -5.707

PM7_Electronigativity_ev 5.707

PM7_Back_Donation_Energy_ev -1.17325

PM7_Electrophilicity_ev 3.470045706371191

OPENEYE_Name (6~{S})-6-(dihydroxymethyl)-6-hydroxy-2~{H}-pyran-5-one

SMILES C1=CCOC(C1=O)(C(O)O)O

Canonical_SMILES OC([C@]1(O)OCC=CC1=O)O

InChI 1/C6H8O5/c7-4-2-1-3-11-6(4,10)5(8)9/h1-2,5,8-10H,3H2

InChI_3D 1S/C6H8O5/c7-4-2-1-3-11-6(4,10)5(8)9/h1-2,5,8-10H,3H2/t6-/m1/s1

AuxInfo 1/0/N:2,1,4,3,6,5,7,10,11,9,8/E:(8,9)/rA:19cCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;s3;s5;d3;s4s5;s5;s6;s6;s1;s2;s4;s4;s6;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;1.7328,-.0038,0;0,2.0104,0;2.5903,1.1954,0;1.8182,4.0831,0;2.4108,2.7991,0;0,-.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;2.7604,.7252,0;2.311,4.168,0;2.7951,3.119,0;

Duplicates ChEBI194327_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194327_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194327_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194327_s0.sdf

Formula	C₆H₈O₅
MW	160.13
InChIKey	CCBGJZIXYONESN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-1.8588
PSA	86.99
MR	33.1764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.87597
PM7_Total_Energy_ev	-2320.52783
PM7_Electronic_Energy_ev	-11278.35097
PM7_Dipole_Debye	4.15272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.4
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	168.89
PM7_COSMO_Volue_cubic_ang	173.23
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	10.4
PM7_Energy_Gap_ev	9.386
PM7_Global_Hardness_ev	4.693
PM7_Global_Softness_ev	0.21308331557639038
PM7_Chemical_Potential_ev	-5.707
PM7_Electronigativity_ev	5.707
PM7_Back_Donation_Energy_ev	-1.17325
PM7_Electrophilicity_ev	3.470045706371191
OPENEYE_Name	(6~{S})-6-(dihydroxymethyl)-6-hydroxy-2~{H}-pyran-5-one
SMILES	C1=CCOC(C1=O)(C(O)O)O
Canonical_SMILES	OC([C@]1(O)OCC=CC1=O)O
InChI	1/C6H8O5/c7-4-2-1-3-11-6(4,10)5(8)9/h1-2,5,8-10H,3H2
InChI_3D	1S/C6H8O5/c7-4-2-1-3-11-6(4,10)5(8)9/h1-2,5,8-10H,3H2/t6-/m1/s1
AuxInfo	1/0/N:2,1,4,3,6,5,7,10,11,9,8/E:(8,9)/rA:19cCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;s3;s5;d3;s4s5;s5;s6;s6;s1;s2;s4;s4;s6;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;1.7328,-.0038,0;0,2.0104,0;2.5903,1.1954,0;1.8182,4.0831,0;2.4108,2.7991,0;0,-.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;2.7604,.7252,0;2.311,4.168,0;2.7951,3.119,0;
Duplicates	ChEBI194327_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194327_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194327_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194327_s0.sdf