CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12873 (10637)

Formula C₆H₁₀O₄

MW 146.14

InChIKey AAFJXZWCNVJTMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.99

logP -1.4942

PSA 65.52

MR 31.2216

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.1916

PM7_Total_Energy_ev -2050.47166

PM7_Electronic_Energy_ev -9637.80753

PM7_Dipole_Debye 0.00597

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -10.661

PM7_LUMO_Energy_ev 1.282

PM7_COSMO_Area_square_ang 173.93

PM7_COSMO_Volue_cubic_ang 174.9

PM7_Electron_Affinity_ev -1.282

PM7_Ionization_Energy_ev 10.661

PM7_Energy_Gap_ev 11.943

PM7_Global_Hardness_ev 5.9715

PM7_Global_Softness_ev 0.1674621116972285

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -1.492875

PM7_Electrophilicity_ev 1.841363999832538

OPENEYE_Name (1~{R},2~{S})-1-[(2~{R})-oxiran-2-yl]-2-[(2~{S})-oxiran-2-yl]ethane-1,2-diol

SMILES C1C(O1)C(C(C2CO2)O)O

Canonical_SMILES O[C@H]([C@@H]([C@H]1OC1)O)[C@@H]1OC1

InChI 1/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/h3-8H,1-2H2

InChI_3D 1S/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/h3-8H,1-2H2/t3-,4+,5+,6-

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1s3;s2s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s9;s10;/rC:;4.8198,1.024,0;1,0,0;3.8198,1.024,0;1.9399,.3413,0;2.8799,.6827,0;.5,.8682,0;4.3198,.1558,0;2.2813,-.5986,0;2.5385,1.6226,0;-.0866,-.4924,0;-.47,.1707,0;4.9065,1.5165,0;5.2898,.8534,0;1.0866,-.4924,0;3.7332,1.5165,0;1.7693,.8113,0;3.0505,.2127,0;1.9596,-.9814,0;2.8602,2.0054,0;

Duplicates DB12873

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12873.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12873.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12873.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	AAFJXZWCNVJTMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.99
logP	-1.4942
PSA	65.52
MR	31.2216
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.1916
PM7_Total_Energy_ev	-2050.47166
PM7_Electronic_Energy_ev	-9637.80753
PM7_Dipole_Debye	0.00597
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-10.661
PM7_LUMO_Energy_ev	1.282
PM7_COSMO_Area_square_ang	173.93
PM7_COSMO_Volue_cubic_ang	174.9
PM7_Electron_Affinity_ev	-1.282
PM7_Ionization_Energy_ev	10.661
PM7_Energy_Gap_ev	11.943
PM7_Global_Hardness_ev	5.9715
PM7_Global_Softness_ev	0.1674621116972285
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-1.492875
PM7_Electrophilicity_ev	1.841363999832538
OPENEYE_Name	(1~{R},2~{S})-1-[(2~{R})-oxiran-2-yl]-2-[(2~{S})-oxiran-2-yl]ethane-1,2-diol
SMILES	C1C(O1)C(C(C2CO2)O)O
Canonical_SMILES	O[C@H]([C@@H]([C@H]1OC1)O)[C@@H]1OC1
InChI	1/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/h3-8H,1-2H2
InChI_3D	1S/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/h3-8H,1-2H2/t3-,4+,5+,6-
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1s3;s2s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s9;s10;/rC:;4.8198,1.024,0;1,0,0;3.8198,1.024,0;1.9399,.3413,0;2.8799,.6827,0;.5,.8682,0;4.3198,.1558,0;2.2813,-.5986,0;2.5385,1.6226,0;-.0866,-.4924,0;-.47,.1707,0;4.9065,1.5165,0;5.2898,.8534,0;1.0866,-.4924,0;3.7332,1.5165,0;1.7693,.8113,0;3.0505,.2127,0;1.9596,-.9814,0;2.8602,2.0054,0;
Duplicates	DB12873
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12873.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12873.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12873.sdf