CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27371 (7563)

Formula C₆H₁₂O₅

MW 164.16

InChIKey IMPKVMRTXBRHRB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

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 -3.05

logP -2.8054

PSA 101.15

MR 34.651

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.01181

PM7_Total_Energy_ev -2376.02154

PM7_Electronic_Energy_ev -12345.32467

PM7_Dipole_Debye 4.12728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.485

PM7_LUMO_Energy_ev 1.404

PM7_COSMO_Area_square_ang 175.04

PM7_COSMO_Volue_cubic_ang 185.02

PM7_Electron_Affinity_ev -1.404

PM7_Ionization_Energy_ev 10.485

PM7_Energy_Gap_ev 11.889

PM7_Global_Hardness_ev 5.9445

PM7_Global_Softness_ev 0.1682227268904029

PM7_Chemical_Potential_ev -4.5405

PM7_Electronigativity_ev 4.5405

PM7_Back_Donation_Energy_ev -1.486125

PM7_Electrophilicity_ev 1.7340516654049962

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

SMILES C1C(C(C(C(C1O)O)O)O)O

Canonical_SMILES O[C@@H]1C[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2

InChI_3D 1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8)(9,10)/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI27371;ChEBI37600

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27371.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	IMPKVMRTXBRHRB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
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	-3.05
logP	-2.8054
PSA	101.15
MR	34.651
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.01181
PM7_Total_Energy_ev	-2376.02154
PM7_Electronic_Energy_ev	-12345.32467
PM7_Dipole_Debye	4.12728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.485
PM7_LUMO_Energy_ev	1.404
PM7_COSMO_Area_square_ang	175.04
PM7_COSMO_Volue_cubic_ang	185.02
PM7_Electron_Affinity_ev	-1.404
PM7_Ionization_Energy_ev	10.485
PM7_Energy_Gap_ev	11.889
PM7_Global_Hardness_ev	5.9445
PM7_Global_Softness_ev	0.1682227268904029
PM7_Chemical_Potential_ev	-4.5405
PM7_Electronigativity_ev	4.5405
PM7_Back_Donation_Energy_ev	-1.486125
PM7_Electrophilicity_ev	1.7340516654049962
OPENEYE_Name	(1~{R},2~{S},4~{S},5~{R})-cyclohexane-1,2,3,4,5-pentol
SMILES	C1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	O[C@@H]1C[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2
InChI_3D	1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8)(9,10)/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI27371;ChEBI37600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27371.sdf