CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02438_t0 (2709)

Formula C₇H₁₄O₆

MW 194.18

InChIKey OFSVCCCZZQKHKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP -2.7231

PSA 107.22

MR 41.6952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.01778

PM7_Total_Energy_ev -2819.77452

PM7_Electronic_Energy_ev -15439.28796

PM7_Dipole_Debye 5.30265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev 0.271

PM7_COSMO_Area_square_ang 214.48

PM7_COSMO_Volue_cubic_ang 225.92

PM7_Electron_Affinity_ev -0.271

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 10.072

PM7_Global_Hardness_ev 5.036

PM7_Global_Softness_ev 0.19857029388403494

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.259

PM7_Electrophilicity_ev 2.2542916004765687

OPENEYE_Name (3~{S},4~{R},5~{R})-1,4,5,6-tetrahydroxy-3-methoxy-hexan-2-one

SMILES C(=O)(CO)C(C(C(CO)O)O)OC

Canonical_SMILES OC[C@H]([C@H]([C@@H](C(=O)CO)OC)O)O

InChI 1/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3

InChI_3D 1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3/t4-,6-,7-/m1/s1

AuxInfo 1/0/N:2,4,3,6,1,7,5,10,9,11,8,12,13/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;s1;;s1;s4;s5s6;d1;s3;s4;s6;s7;s2s5;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s9;s10;s11;s12;/rC:;-2.2321,-.134,0;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1,-1.7321,0;-2.5,4.3301,0;-2.366,2.0981,0;-.134,2.2321,0;-1.366,.366,0;-2.4821,.299,0;-1.9821,-.567,0;-2.6651,-.384,0;-.067,-1.116,0;-.933,-.616,0;-1.567,3.7141,0;-2.433,3.2141,0;-.067,1.116,0;-1.067,2.8481,0;-1.433,1.4821,0;-.75,-2.1651,0;-2.25,4.7631,0;-2.799,2.3481,0;.299,1.9821,0;

Duplicates DB02438_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t0.sdf

Formula	C₇H₁₄O₆
MW	194.18
InChIKey	OFSVCCCZZQKHKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	-2.7231
PSA	107.22
MR	41.6952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.01778
PM7_Total_Energy_ev	-2819.77452
PM7_Electronic_Energy_ev	-15439.28796
PM7_Dipole_Debye	5.30265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	0.271
PM7_COSMO_Area_square_ang	214.48
PM7_COSMO_Volue_cubic_ang	225.92
PM7_Electron_Affinity_ev	-0.271
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	10.072
PM7_Global_Hardness_ev	5.036
PM7_Global_Softness_ev	0.19857029388403494
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.259
PM7_Electrophilicity_ev	2.2542916004765687
OPENEYE_Name	(3~{S},4~{R},5~{R})-1,4,5,6-tetrahydroxy-3-methoxy-hexan-2-one
SMILES	C(=O)(CO)C(C(C(CO)O)O)OC
Canonical_SMILES	OC[C@H]([C@H]([C@@H](C(=O)CO)OC)O)O
InChI	1/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3
InChI_3D	1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3/t4-,6-,7-/m1/s1
AuxInfo	1/0/N:2,4,3,6,1,7,5,10,9,11,8,12,13/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;s1;;s1;s4;s5s6;d1;s3;s4;s6;s7;s2s5;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s9;s10;s11;s12;/rC:;-2.2321,-.134,0;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1,-1.7321,0;-2.5,4.3301,0;-2.366,2.0981,0;-.134,2.2321,0;-1.366,.366,0;-2.4821,.299,0;-1.9821,-.567,0;-2.6651,-.384,0;-.067,-1.116,0;-.933,-.616,0;-1.567,3.7141,0;-2.433,3.2141,0;-.067,1.116,0;-1.067,2.8481,0;-1.433,1.4821,0;-.75,-2.1651,0;-2.25,4.7631,0;-2.799,2.3481,0;.299,1.9821,0;
Duplicates	DB02438_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02438_t0.sdf