CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13121_s0 (10887)

Formula C₈H₁₆O₅

MW 192.21

InChIKey KOGFZZYPPGQZFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 1

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 -1.91

logP -1.7612

PSA 90.15

MR 44.1882

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.3442

PM7_Total_Energy_ev -2675.40612

PM7_Electronic_Energy_ev -15263.75026

PM7_Dipole_Debye 1.63698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.123

PM7_LUMO_Energy_ev 1.463

PM7_COSMO_Area_square_ang 216.18

PM7_COSMO_Volue_cubic_ang 228.92

PM7_Electron_Affinity_ev -1.463

PM7_Ionization_Energy_ev 10.123

PM7_Energy_Gap_ev 11.586

PM7_Global_Hardness_ev 5.793

PM7_Global_Softness_ev 0.17262213015708613

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.44825

PM7_Electrophilicity_ev 1.618237528051096

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R})-2-[(2~{S})-2-hydroxypropyl]tetrahydropyran-3,4,5-triol

SMILES C1C(C(C(C(O1)CC(C)O)O)O)O

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

InChI 1/C8H16O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h4-12H,2-3H2,1H3

InChI_3D 1S/C8H16O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h4-12H,2-3H2,1H3/t4-,5+,6-,7-,8-/m0/s1

AuxInfo 1/0/N:6,7,1,8,2,5,3,4,13,10,11,12,9/rA:29cCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5;s6s7;s1s5;s2;s3;s4;s8;s1;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s10;s11;s12;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;.8799,4.4288,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;1.9417,2.9719,0;1.0033,3.3177,0;2.2874,3.9103,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.795,4.9216,0;

Duplicates DB13121_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13121_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13121_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13121_s0.sdf

Formula	C₈H₁₆O₅
MW	192.21
InChIKey	KOGFZZYPPGQZFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	1
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	-1.91
logP	-1.7612
PSA	90.15
MR	44.1882
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.3442
PM7_Total_Energy_ev	-2675.40612
PM7_Electronic_Energy_ev	-15263.75026
PM7_Dipole_Debye	1.63698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.123
PM7_LUMO_Energy_ev	1.463
PM7_COSMO_Area_square_ang	216.18
PM7_COSMO_Volue_cubic_ang	228.92
PM7_Electron_Affinity_ev	-1.463
PM7_Ionization_Energy_ev	10.123
PM7_Energy_Gap_ev	11.586
PM7_Global_Hardness_ev	5.793
PM7_Global_Softness_ev	0.17262213015708613
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.44825
PM7_Electrophilicity_ev	1.618237528051096
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-[(2~{S})-2-hydroxypropyl]tetrahydropyran-3,4,5-triol
SMILES	C1C(C(C(C(O1)CC(C)O)O)O)O
Canonical_SMILES	C[C@@H](C[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C8H16O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h4-12H,2-3H2,1H3
InChI_3D	1S/C8H16O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h4-12H,2-3H2,1H3/t4-,5+,6-,7-,8-/m0/s1
AuxInfo	1/0/N:6,7,1,8,2,5,3,4,13,10,11,12,9/rA:29cCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5;s6s7;s1s5;s2;s3;s4;s8;s1;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s10;s11;s12;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;.8799,4.4288,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;1.9417,2.9719,0;1.0033,3.3177,0;2.2874,3.9103,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.795,4.9216,0;
Duplicates	DB13121_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13121_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13121_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13121_s0.sdf