CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03872 (4165)

Formula C₆H₁₂O₃

MW 132.16

InChIKey ZCYMCBOUZXAAJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP -0.1354

PSA 49.69

MR 32.2506

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.94692

PM7_Total_Energy_ev -1785.29616

PM7_Electronic_Energy_ev -8722.00798

PM7_Dipole_Debye 1.60853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev 1.724

PM7_COSMO_Area_square_ang 164.49

PM7_COSMO_Volue_cubic_ang 163.89

PM7_Electron_Affinity_ev -1.724

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 11.887

PM7_Global_Hardness_ev 5.9435

PM7_Global_Softness_ev 0.16825103053756205

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -1.485875

PM7_Electrophilicity_ev 1.4977858374695046

OPENEYE_Name (2~{R},5~{S},6~{R})-6-methyltetrahydropyran-2,5-diol

SMILES C1CC(OC(C1O)C)O

Canonical_SMILES O[C@H]1CC[C@@H]([C@H](O1)C)O

InChI 1/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3

InChI_3D 1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m1/s1

AuxInfo 1/0/N:6,1,2,4,3,5,8,9,7/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s4s5;s3;s5;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.2132,2.441,0;0,2.0104,0;2.5912,.7997,0;-2.5903,1.1954,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;2.9122,.4164,0;-2.9125,1.5778,0;

Duplicates DB03872

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03872.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03872.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03872.sdf

Formula	C₆H₁₂O₃
MW	132.16
InChIKey	ZCYMCBOUZXAAJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	-0.1354
PSA	49.69
MR	32.2506
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.94692
PM7_Total_Energy_ev	-1785.29616
PM7_Electronic_Energy_ev	-8722.00798
PM7_Dipole_Debye	1.60853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	1.724
PM7_COSMO_Area_square_ang	164.49
PM7_COSMO_Volue_cubic_ang	163.89
PM7_Electron_Affinity_ev	-1.724
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	11.887
PM7_Global_Hardness_ev	5.9435
PM7_Global_Softness_ev	0.16825103053756205
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-1.485875
PM7_Electrophilicity_ev	1.4977858374695046
OPENEYE_Name	(2~{R},5~{S},6~{R})-6-methyltetrahydropyran-2,5-diol
SMILES	C1CC(OC(C1O)C)O
Canonical_SMILES	O[C@H]1CC[C@@H]([C@H](O1)C)O
InChI	1/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3
InChI_3D	1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m1/s1
AuxInfo	1/0/N:6,1,2,4,3,5,8,9,7/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s4s5;s3;s5;s1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.2132,2.441,0;0,2.0104,0;2.5912,.7997,0;-2.5903,1.1954,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;2.9122,.4164,0;-2.9125,1.5778,0;
Duplicates	DB03872
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03872.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03872.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03872.sdf