CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04526 (4833)

Formula C₇H₁₄O₇

MW 210.18

InChIKey BGWQRWREUZVRGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.34

logP -3.8605

PSA 130.61

MR 41.7048

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.76337

PM7_Total_Energy_ev -3116.12034

PM7_Electronic_Energy_ev -17957.08572

PM7_Dipole_Debye 4.60364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.424

PM7_LUMO_Energy_ev 1.12

PM7_COSMO_Area_square_ang 208.47

PM7_COSMO_Volue_cubic_ang 227.93

PM7_Electron_Affinity_ev -1.12

PM7_Ionization_Energy_ev 10.424

PM7_Energy_Gap_ev 11.544

PM7_Global_Hardness_ev 5.772

PM7_Global_Softness_ev 0.17325017325017325

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.443

PM7_Electrophilicity_ev 1.8746625086625086

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-dihydroxyethyl]tetrahydropyran-2,3,4,5-tetrol

SMILES C1(C(C(OC(C1O)O)C(CO)O)O)O

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

InChI 1/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2

InChI_3D 1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1

AuxInfo 1/0/N:6,7,1,2,3,4,5,13,14,9,10,11,12,8/rA:28cCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4s6;s4s5;s1;s2;s3;s5;s6;s7;s1;s2;s3;s4;s5;s6;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5748,1.0198,0;-2.5903,1.1954,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-4.5592,.8443,0;-2.7659,2.1799,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.6626,1.5121,0;-3.487,.5276,0;-2.5025,.7032,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-4.8814,1.2266,0;-2.3835,2.502,0;

Duplicates DB04526

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04526.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04526.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04526.sdf

Formula	C₇H₁₄O₇
MW	210.18
InChIKey	BGWQRWREUZVRGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.34
logP	-3.8605
PSA	130.61
MR	41.7048
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.76337
PM7_Total_Energy_ev	-3116.12034
PM7_Electronic_Energy_ev	-17957.08572
PM7_Dipole_Debye	4.60364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.424
PM7_LUMO_Energy_ev	1.12
PM7_COSMO_Area_square_ang	208.47
PM7_COSMO_Volue_cubic_ang	227.93
PM7_Electron_Affinity_ev	-1.12
PM7_Ionization_Energy_ev	10.424
PM7_Energy_Gap_ev	11.544
PM7_Global_Hardness_ev	5.772
PM7_Global_Softness_ev	0.17325017325017325
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.443
PM7_Electrophilicity_ev	1.8746625086625086
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-dihydroxyethyl]tetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(OC(C1O)O)C(CO)O)O)O
Canonical_SMILES	OC[C@@H]([C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2
InChI_3D	1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1
AuxInfo	1/0/N:6,7,1,2,3,4,5,13,14,9,10,11,12,8/rA:28cCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4s6;s4s5;s1;s2;s3;s5;s6;s7;s1;s2;s3;s4;s5;s6;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5748,1.0198,0;-2.5903,1.1954,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-4.5592,.8443,0;-2.7659,2.1799,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.6626,1.5121,0;-3.487,.5276,0;-2.5025,.7032,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-4.8814,1.2266,0;-2.3835,2.502,0;
Duplicates	DB04526
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04526.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04526.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04526.sdf