CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177651_s0 (93916)

Formula C₆H₈O₄

MW 144.13

InChIKey JJTUDXZGHPGLLC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP -0.1366

PSA 52.6

MR 31.412

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.49116

PM7_Total_Energy_ev -2026.08688

PM7_Electronic_Energy_ev -9438.45054

PM7_Dipole_Debye 2.57964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.69

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 163.44

PM7_COSMO_Volue_cubic_ang 161.32

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 10.69

PM7_Energy_Gap_ev 10.58

PM7_Global_Hardness_ev 5.29

PM7_Global_Softness_ev 0.1890359168241966

PM7_Chemical_Potential_ev -5.4

PM7_Electronigativity_ev 5.4

PM7_Back_Donation_Energy_ev -1.3225

PM7_Electrophilicity_ev 2.7561436672967865

OPENEYE_Name (3~{S},6~{R})-3,6-dimethyl-1,4-dioxane-2,5-dione

SMILES C1(=O)C(OC(=O)C(O1)C)C

Canonical_SMILES C[C@@H]1OC(=O)[C@H](OC1=O)C

InChI 1/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3

InChI_3D 1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4+

AuxInfo 1/0/N:5,6,3,4,1,2,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:18cCCCCCCOOOOHHHHHHHH/rB:;s1;s2;s3;s4;d1;d2;s2s3;s1s4;s3;s4;s5;s5;s5;s6;s6;s6;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;2.3397,2.6472,0;-.8675,1.5026,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-.4925,.0864,0;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;

Duplicates ChEBI177651_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177651_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177651_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177651_s0.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	JJTUDXZGHPGLLC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	-0.1366
PSA	52.6
MR	31.412
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.49116
PM7_Total_Energy_ev	-2026.08688
PM7_Electronic_Energy_ev	-9438.45054
PM7_Dipole_Debye	2.57964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.69
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	163.44
PM7_COSMO_Volue_cubic_ang	161.32
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	10.69
PM7_Energy_Gap_ev	10.58
PM7_Global_Hardness_ev	5.29
PM7_Global_Softness_ev	0.1890359168241966
PM7_Chemical_Potential_ev	-5.4
PM7_Electronigativity_ev	5.4
PM7_Back_Donation_Energy_ev	-1.3225
PM7_Electrophilicity_ev	2.7561436672967865
OPENEYE_Name	(3~{S},6~{R})-3,6-dimethyl-1,4-dioxane-2,5-dione
SMILES	C1(=O)C(OC(=O)C(O1)C)C
Canonical_SMILES	C[C@@H]1OC(=O)[C@H](OC1=O)C
InChI	1/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3
InChI_3D	1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4+
AuxInfo	1/0/N:5,6,3,4,1,2,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:18cCCCCCCOOOOHHHHHHHH/rB:;s1;s2;s3;s4;d1;d2;s2s3;s1s4;s3;s4;s5;s5;s5;s6;s6;s6;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;2.3397,2.6472,0;-.8675,1.5026,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-.4925,.0864,0;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;
Duplicates	ChEBI177651_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177651_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177651_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177651_s0.sdf