CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04304 (4616)

Formula C₆H₁₂O₇

MW 196.16

InChIKey RGHNJXZEOKUKBD-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.03

logP -3.4931

PSA 138.45

MR 38.5368

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.66376

PM7_Total_Energy_ev -2966.2603

PM7_Electronic_Energy_ev -15484.11438

PM7_Dipole_Debye 3.53738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.588

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 205.32

PM7_COSMO_Volue_cubic_ang 214.34

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 10.588

PM7_Energy_Gap_ev 10.53

PM7_Global_Hardness_ev 5.265

PM7_Global_Softness_ev 0.1899335232668566

PM7_Chemical_Potential_ev -5.323

PM7_Electronigativity_ev 5.323

PM7_Back_Donation_Energy_ev -1.31625

PM7_Electrophilicity_ev 2.690819468186135

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S})-2,3,4,5,6-pentahydroxyhexanoic acid

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

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

InChI 1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/f/h12H

InChI_3D 1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1

AuxInfo 1/1/N:2,4,6,5,3,1,9,11,13,12,10,7,8/E:(12,13)/F:2,4,6,5,3,1,9,11,13,12,10,8,7/rA:25cCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s1;s2;s3;s4;s5;s6;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates DB04304;DB13180

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04304.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04304.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04304.sdf

Formula	C₆H₁₂O₇
MW	196.16
InChIKey	RGHNJXZEOKUKBD-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.03
logP	-3.4931
PSA	138.45
MR	38.5368
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.66376
PM7_Total_Energy_ev	-2966.2603
PM7_Electronic_Energy_ev	-15484.11438
PM7_Dipole_Debye	3.53738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.588
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	205.32
PM7_COSMO_Volue_cubic_ang	214.34
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	10.588
PM7_Energy_Gap_ev	10.53
PM7_Global_Hardness_ev	5.265
PM7_Global_Softness_ev	0.1899335232668566
PM7_Chemical_Potential_ev	-5.323
PM7_Electronigativity_ev	5.323
PM7_Back_Donation_Energy_ev	-1.31625
PM7_Electrophilicity_ev	2.690819468186135
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S})-2,3,4,5,6-pentahydroxyhexanoic acid
SMILES	C(=O)(C(C(C(C(CO)O)O)O)O)O
Canonical_SMILES	OC[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
InChI	1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/f/h12H
InChI_3D	1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1
AuxInfo	1/1/N:2,4,6,5,3,1,9,11,13,12,10,7,8/E:(12,13)/F:2,4,6,5,3,1,9,11,13,12,10,8,7/rA:25cCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s1;s2;s3;s4;s5;s6;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.25,1.299,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	DB04304;DB13180
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04304.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04304.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04304.sdf