CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42600 (13149)

Formula C₆H₁₄O₅

MW 166.17

InChIKey SKCKOFZKJLZSFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP -2.5578

PSA 101.15

MR 36.765

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.95117

PM7_Total_Energy_ev -2402.72461

PM7_Electronic_Energy_ev -12544.64504

PM7_Dipole_Debye 5.71499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.479

PM7_LUMO_Energy_ev 1.843

PM7_COSMO_Area_square_ang 189.89

PM7_COSMO_Volue_cubic_ang 199.31

PM7_Electron_Affinity_ev -1.843

PM7_Ionization_Energy_ev 10.479

PM7_Energy_Gap_ev 12.322

PM7_Global_Hardness_ev 6.161

PM7_Global_Softness_ev 0.16231131309852298

PM7_Chemical_Potential_ev -4.318

PM7_Electronigativity_ev 4.318

PM7_Back_Donation_Energy_ev -1.54025

PM7_Electrophilicity_ev 1.5131572796623924

OPENEYE_Name (2~{R},3~{S},4~{R},5~{S})-hexane-1,2,3,4,5-pentol

SMILES CC(C(C(C(CO)O)O)O)O

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

InChI 1/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3

InChI_3D 1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:25cCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s1;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;0,5,0;0,1,0;0,4,0;0,2,0;0,3,0;0,6,0;-1,1,0;1,4,0;1,2,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,5,0;.5,5,0;.5,1,0;-.5,4,0;-.5,2,0;.5,3,0;-.433,6.25,0;-1.25,.567,0;1.25,4.433,0;1.25,1.567,0;-1.25,3.433,0;

Duplicates ChEBI42600;ChEBI45530;ChEBI144571;ChEBI165503_s0;ChEBI166507

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42600.sdf

Formula	C₆H₁₄O₅
MW	166.17
InChIKey	SKCKOFZKJLZSFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	-2.5578
PSA	101.15
MR	36.765
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.95117
PM7_Total_Energy_ev	-2402.72461
PM7_Electronic_Energy_ev	-12544.64504
PM7_Dipole_Debye	5.71499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.479
PM7_LUMO_Energy_ev	1.843
PM7_COSMO_Area_square_ang	189.89
PM7_COSMO_Volue_cubic_ang	199.31
PM7_Electron_Affinity_ev	-1.843
PM7_Ionization_Energy_ev	10.479
PM7_Energy_Gap_ev	12.322
PM7_Global_Hardness_ev	6.161
PM7_Global_Softness_ev	0.16231131309852298
PM7_Chemical_Potential_ev	-4.318
PM7_Electronigativity_ev	4.318
PM7_Back_Donation_Energy_ev	-1.54025
PM7_Electrophilicity_ev	1.5131572796623924
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-hexane-1,2,3,4,5-pentol
SMILES	CC(C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@@H]([C@@H]([C@@H](O)C)O)O)O
InChI	1/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3
InChI_3D	1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:25cCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s1;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;0,5,0;0,1,0;0,4,0;0,2,0;0,3,0;0,6,0;-1,1,0;1,4,0;1,2,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,5,0;.5,5,0;.5,1,0;-.5,4,0;-.5,2,0;.5,3,0;-.433,6.25,0;-1.25,.567,0;1.25,4.433,0;1.25,1.567,0;-1.25,3.433,0;
Duplicates	ChEBI42600;ChEBI45530;ChEBI144571;ChEBI165503_s0;ChEBI166507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42600.sdf