CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03106 (3388)

Formula C₆H₁₂O₆

MW 180.16

InChIKey CDAISMWEOUEBRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -3.96

logP -3.8346

PSA 121.38

MR 35.8128

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.06599

PM7_Total_Energy_ev -2671.28525

PM7_Electronic_Energy_ev -14115.87928

PM7_Dipole_Debye 0.01581

PM7_Point_Group S6

PM7_HOMO_Energy_ev -11.136

PM7_LUMO_Energy_ev 1.477

PM7_COSMO_Area_square_ang 184.85

PM7_COSMO_Volue_cubic_ang 197.25

PM7_Electron_Affinity_ev -1.477

PM7_Ionization_Energy_ev 11.136

PM7_Energy_Gap_ev 12.613

PM7_Global_Hardness_ev 6.3065

PM7_Global_Softness_ev 0.15856655831285182

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.576625

PM7_Electrophilicity_ev 1.8492087726948387

OPENEYE_Name cyclohexane-1,2,3,4,5,6-hexol

SMILES C1(C(C(C(C(C1O)O)O)O)O)O

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

InChI 1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H

InChI_3D 1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:24nCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;-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;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates DB03106;DB13178;DB15350

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03106.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03106.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03106.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	CDAISMWEOUEBRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-3.96
logP	-3.8346
PSA	121.38
MR	35.8128
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.06599
PM7_Total_Energy_ev	-2671.28525
PM7_Electronic_Energy_ev	-14115.87928
PM7_Dipole_Debye	0.01581
PM7_Point_Group	S6
PM7_HOMO_Energy_ev	-11.136
PM7_LUMO_Energy_ev	1.477
PM7_COSMO_Area_square_ang	184.85
PM7_COSMO_Volue_cubic_ang	197.25
PM7_Electron_Affinity_ev	-1.477
PM7_Ionization_Energy_ev	11.136
PM7_Energy_Gap_ev	12.613
PM7_Global_Hardness_ev	6.3065
PM7_Global_Softness_ev	0.15856655831285182
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.576625
PM7_Electrophilicity_ev	1.8492087726948387
OPENEYE_Name	cyclohexane-1,2,3,4,5,6-hexol
SMILES	C1(C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
InChI_3D	1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:24nCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;-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;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	DB03106;DB13178;DB15350
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03106.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03106.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03106.sdf