CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03548 (3828)

Formula C₈H₁₄O₈

MW 238.19

InChIKey NNLZBVFSCVTSLA-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.16

logP -3.3765

PSA 147.68

MR 47.1598

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.89284

PM7_Total_Energy_ev -3534.27496

PM7_Electronic_Energy_ev -21250.87036

PM7_Dipole_Debye 6.16709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.528

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 232.04

PM7_COSMO_Volue_cubic_ang 255.32

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 10.528

PM7_Energy_Gap_ev 10.091

PM7_Global_Hardness_ev 5.0455

PM7_Global_Softness_ev 0.19819641264493112

PM7_Chemical_Potential_ev -5.4825

PM7_Electronigativity_ev 5.4825

PM7_Back_Donation_Energy_ev -1.261375

PM7_Electrophilicity_ev 2.978674685363195

OPENEYE_Name (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-dihydroxyethyl]-2,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1(CC(C(C(O1)C(CO)O)O)O)O)O

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

InChI 1/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/f/h13H

InChI_3D 1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1

AuxInfo 1/1/N:2,7,3,8,4,5,1,6,15,12,16,13,9,11,14,10/E:(13,14)/F:2,7,3,8,4,5,1,6,15,12,16,13,11,9,14,10/rA:30cCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;;s5s7;d1;s5s6;s1;s3;s4;s6;s7;s8;s2;s2;s3;s4;s5;s7;s7;s8;s11;s12;s13;s14;s15;s16;/rC:-1.2132,2.441,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.8182,4.0831,0;1.4725,3.1448,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;2.1639,5.0215,0;2.4108,2.7991,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;2.6567,5.1064,0;2.4957,2.3063,0;

Duplicates DB03548

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03548.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03548.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03548.sdf

Formula	C₈H₁₄O₈
MW	238.19
InChIKey	NNLZBVFSCVTSLA-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.16
logP	-3.3765
PSA	147.68
MR	47.1598
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.89284
PM7_Total_Energy_ev	-3534.27496
PM7_Electronic_Energy_ev	-21250.87036
PM7_Dipole_Debye	6.16709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.528
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	232.04
PM7_COSMO_Volue_cubic_ang	255.32
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	10.528
PM7_Energy_Gap_ev	10.091
PM7_Global_Hardness_ev	5.0455
PM7_Global_Softness_ev	0.19819641264493112
PM7_Chemical_Potential_ev	-5.4825
PM7_Electronigativity_ev	5.4825
PM7_Back_Donation_Energy_ev	-1.261375
PM7_Electrophilicity_ev	2.978674685363195
OPENEYE_Name	(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-dihydroxyethyl]-2,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1(CC(C(C(O1)C(CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]1O[C@](O)(C[C@H]([C@H]1O)O)C(=O)O)O
InChI	1/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/f/h13H
InChI_3D	1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1
AuxInfo	1/1/N:2,7,3,8,4,5,1,6,15,12,16,13,9,11,14,10/E:(13,14)/F:2,7,3,8,4,5,1,6,15,12,16,13,11,9,14,10/rA:30cCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;;s5s7;d1;s5s6;s1;s3;s4;s6;s7;s8;s2;s2;s3;s4;s5;s7;s7;s8;s11;s12;s13;s14;s15;s16;/rC:-1.2132,2.441,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.8182,4.0831,0;1.4725,3.1448,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;2.1639,5.0215,0;2.4108,2.7991,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;2.6567,5.1064,0;2.4957,2.3063,0;
Duplicates	DB03548
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03548.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03548.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03548.sdf