CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177928_s0 (94142)

Formula C₆H₁₄O₅

MW 166.17

InChIKey RUIACMUVCHMOMF-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 10

Unbranched_Chain 2

Chiral_Centers 3

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 -2.64

logP -2.5562

PSA 101.15

MR 36.765

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.35691

PM7_Total_Energy_ev -2402.66407

PM7_Electronic_Energy_ev -12137.95105

PM7_Dipole_Debye 2.05373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.43

PM7_LUMO_Energy_ev 2.133

PM7_COSMO_Area_square_ang 197.21

PM7_COSMO_Volue_cubic_ang 200.54

PM7_Electron_Affinity_ev -2.133

PM7_Ionization_Energy_ev 10.43

PM7_Energy_Gap_ev 12.563

PM7_Global_Hardness_ev 6.2815

PM7_Global_Softness_ev 0.15919764387487065

PM7_Chemical_Potential_ev -4.1485

PM7_Electronigativity_ev 4.1485

PM7_Back_Donation_Energy_ev -1.570375

PM7_Electrophilicity_ev 1.369899884581708

OPENEYE_Name (2~{S},3~{S},5~{R})-hexane-1,2,3,5,6-pentol

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

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

InChI 1/C6H14O5/c7-2-4(9)1-5(10)6(11)3-8/h4-11H,1-3H2

InChI_3D 1S/C6H14O5/c7-2-4(9)1-5(10)6(11)3-8/h4-11H,1-3H2/t4-,5+,6+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:25cCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3s5;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;2,0,0;-3,0,0;1,0,0;-1,0,0;-2,0,0;3,0,0;-4,0,0;1,1,0;-1,-1,0;-2,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;-3,-.5,0;-3,.5,0;1,-.5,0;-1,.5,0;-2,-.5,0;3.25,.433,0;-4.25,-.433,0;.567,1.25,0;-.567,-1.25,0;-2.433,1.25,0;

Duplicates ChEBI177928_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177928_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177928_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177928_s0.sdf

Formula	C₆H₁₄O₅
MW	166.17
InChIKey	RUIACMUVCHMOMF-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	10
Unbranched_Chain	2
Chiral_Centers	3
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	-2.64
logP	-2.5562
PSA	101.15
MR	36.765
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.35691
PM7_Total_Energy_ev	-2402.66407
PM7_Electronic_Energy_ev	-12137.95105
PM7_Dipole_Debye	2.05373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.43
PM7_LUMO_Energy_ev	2.133
PM7_COSMO_Area_square_ang	197.21
PM7_COSMO_Volue_cubic_ang	200.54
PM7_Electron_Affinity_ev	-2.133
PM7_Ionization_Energy_ev	10.43
PM7_Energy_Gap_ev	12.563
PM7_Global_Hardness_ev	6.2815
PM7_Global_Softness_ev	0.15919764387487065
PM7_Chemical_Potential_ev	-4.1485
PM7_Electronigativity_ev	4.1485
PM7_Back_Donation_Energy_ev	-1.570375
PM7_Electrophilicity_ev	1.369899884581708
OPENEYE_Name	(2~{S},3~{S},5~{R})-hexane-1,2,3,5,6-pentol
SMILES	C(C(CO)O)C(C(CO)O)O
Canonical_SMILES	OC[C@@H](C[C@@H]([C@H](CO)O)O)O
InChI	1/C6H14O5/c7-2-4(9)1-5(10)6(11)3-8/h4-11H,1-3H2
InChI_3D	1S/C6H14O5/c7-2-4(9)1-5(10)6(11)3-8/h4-11H,1-3H2/t4-,5+,6+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:25cCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3s5;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;2,0,0;-3,0,0;1,0,0;-1,0,0;-2,0,0;3,0,0;-4,0,0;1,1,0;-1,-1,0;-2,1,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;-3,-.5,0;-3,.5,0;1,-.5,0;-1,.5,0;-2,-.5,0;3.25,.433,0;-4.25,-.433,0;.567,1.25,0;-.567,-1.25,0;-2.433,1.25,0;
Duplicates	ChEBI177928_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177928_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177928_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177928_s0.sdf