CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02394_t0 (2658)

Formula C₇H₁₂O₅

MW 176.17

InChIKey BDIDRHMZXLEMIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -2.3973

PSA 93.45

MR 37.3052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.32633

PM7_Total_Energy_ev -2497.35129

PM7_Electronic_Energy_ev -13697.78449

PM7_Dipole_Debye 2.66114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.437

PM7_LUMO_Energy_ev 1.25

PM7_COSMO_Area_square_ang 181.6

PM7_COSMO_Volue_cubic_ang 196.47

PM7_Electron_Affinity_ev -1.25

PM7_Ionization_Energy_ev 10.437

PM7_Energy_Gap_ev 11.687

PM7_Global_Hardness_ev 5.8435

PM7_Global_Softness_ev 0.17113031573543253

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.460875

PM7_Electrophilicity_ev 1.8054455591683067

OPENEYE_Name (1~{S},2~{S},3~{R},4~{S},6~{R})-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

SMILES C1C2C(O2)(C(C(C1O)O)O)CO

Canonical_SMILES OC[C@@]12O[C@@H]1C[C@@H]([C@H]([C@@H]2O)O)O

InChI 1/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2

InChI_3D 1S/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4+,5+,6-,7+/m0/s1

AuxInfo 1/0/N:1,7,3,2,4,5,6,12,9,10,11,8/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2s5;s6;s2s6;s3;s4;s5;s7;s1;s1;s2;s3;s4;s5;s7;s7;s9;s10;s11;s12;/rC:.8675,.5077,0;1.735,0,0;;0,-1.0052,0;.8675,-1.5027,0;1.735,-1.0009,0;2.2354,-1.8667,0;2.6018,-.5004,0;-1.7228,-.3073,0;-.5954,-2.6508,0;1.9944,-2.8416,0;2.7357,-2.7325,0;.5454,.8901,0;1.1896,.8901,0;1.9863,.4323,0;-.1729,.4692,0;-.4925,-.9189,0;.547,-1.8864,0;2.6683,-1.6165,0;1.8025,-2.1169,0;-2.045,.0751,0;-1.0876,-2.7386,0;1.8241,-3.3117,0;3.2357,-2.7323,0;

Duplicates DB02394_t0;DB02394_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02394_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02394_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02394_t0.sdf

Formula	C₇H₁₂O₅
MW	176.17
InChIKey	BDIDRHMZXLEMIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-2.3973
PSA	93.45
MR	37.3052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.32633
PM7_Total_Energy_ev	-2497.35129
PM7_Electronic_Energy_ev	-13697.78449
PM7_Dipole_Debye	2.66114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.437
PM7_LUMO_Energy_ev	1.25
PM7_COSMO_Area_square_ang	181.6
PM7_COSMO_Volue_cubic_ang	196.47
PM7_Electron_Affinity_ev	-1.25
PM7_Ionization_Energy_ev	10.437
PM7_Energy_Gap_ev	11.687
PM7_Global_Hardness_ev	5.8435
PM7_Global_Softness_ev	0.17113031573543253
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.460875
PM7_Electrophilicity_ev	1.8054455591683067
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S},6~{R})-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
SMILES	C1C2C(O2)(C(C(C1O)O)O)CO
Canonical_SMILES	OC[C@@]12O[C@@H]1C[C@@H]([C@H]([C@@H]2O)O)O
InChI	1/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2
InChI_3D	1S/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4+,5+,6-,7+/m0/s1
AuxInfo	1/0/N:1,7,3,2,4,5,6,12,9,10,11,8/rA:24cCCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s1;s3;s4;s2s5;s6;s2s6;s3;s4;s5;s7;s1;s1;s2;s3;s4;s5;s7;s7;s9;s10;s11;s12;/rC:.8675,.5077,0;1.735,0,0;;0,-1.0052,0;.8675,-1.5027,0;1.735,-1.0009,0;2.2354,-1.8667,0;2.6018,-.5004,0;-1.7228,-.3073,0;-.5954,-2.6508,0;1.9944,-2.8416,0;2.7357,-2.7325,0;.5454,.8901,0;1.1896,.8901,0;1.9863,.4323,0;-.1729,.4692,0;-.4925,-.9189,0;.547,-1.8864,0;2.6683,-1.6165,0;1.8025,-2.1169,0;-2.045,.0751,0;-1.0876,-2.7386,0;1.8241,-3.3117,0;3.2357,-2.7323,0;
Duplicates	DB02394_t0;DB02394_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02394_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02394_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02394_t0.sdf