CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03868 (4162)

Formula C₇H₁₀O₆

MW 190.15

InChIKey WVMWZWGZRAXUBK-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.3

logP -2.1132

PSA 115.06

MR 39.1442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.3222

PM7_Total_Energy_ev -2767.27784

PM7_Electronic_Energy_ev -14584.42838

PM7_Dipole_Debye 3.30056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.722

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 192.12

PM7_COSMO_Volue_cubic_ang 203.79

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 10.722

PM7_Energy_Gap_ev 10.477

PM7_Global_Hardness_ev 5.2385

PM7_Global_Softness_ev 0.19089433998281952

PM7_Chemical_Potential_ev -5.4835

PM7_Electronigativity_ev 5.4835

PM7_Back_Donation_Energy_ev -1.309625

PM7_Electrophilicity_ev 2.8699792163787343

OPENEYE_Name (1~{R},3~{R},4~{S})-1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid

SMILES C1(=O)CC(CC(C1O)O)(C(=O)O)O

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

InChI 1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1

AuxInfo 1/1/N:4,3,6,1,5,2,7,12,8,11,9,10,13/E:(11,12)/F:4,3,6,1,5,2,7,12,8,11,10,9,13/rA:23cCCCCCCCOOOOOOHHHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;d1;d2;s2;s5;s6;s7;s3;s3;s4;s4;s5;s6;s10;s11;s12;s13;/rC:-.8675,-.4975,0;-3.4578,.6979,0;-1.735,0,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;.605,2.6473,0;-2.34,2.6473,0;-1.9051,-.4702,0;-2.2275,.0863,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;-4.2902,-.3302,0;2.0447,-.0811,0;1.0977,2.7322,0;-2.8327,2.7322,0;

Duplicates DB03868

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03868.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03868.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03868.sdf

Formula	C₇H₁₀O₆
MW	190.15
InChIKey	WVMWZWGZRAXUBK-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.3
logP	-2.1132
PSA	115.06
MR	39.1442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.3222
PM7_Total_Energy_ev	-2767.27784
PM7_Electronic_Energy_ev	-14584.42838
PM7_Dipole_Debye	3.30056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.722
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	192.12
PM7_COSMO_Volue_cubic_ang	203.79
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	10.722
PM7_Energy_Gap_ev	10.477
PM7_Global_Hardness_ev	5.2385
PM7_Global_Softness_ev	0.19089433998281952
PM7_Chemical_Potential_ev	-5.4835
PM7_Electronigativity_ev	5.4835
PM7_Back_Donation_Energy_ev	-1.309625
PM7_Electrophilicity_ev	2.8699792163787343
OPENEYE_Name	(1~{R},3~{R},4~{S})-1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid
SMILES	C1(=O)CC(CC(C1O)O)(C(=O)O)O
Canonical_SMILES	O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)O
InChI	1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1
AuxInfo	1/1/N:4,3,6,1,5,2,7,12,8,11,9,10,13/E:(11,12)/F:4,3,6,1,5,2,7,12,8,11,10,9,13/rA:23cCCCCCCCOOOOOOHHHHHHHHHH/rB:;s1;;s1;s4s5;s2s3s4;d1;d2;s2;s5;s6;s7;s3;s3;s4;s4;s5;s6;s10;s11;s12;s13;/rC:-.8675,-.4975,0;-3.4578,.6979,0;-1.735,0,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;.605,2.6473,0;-2.34,2.6473,0;-1.9051,-.4702,0;-2.2275,.0863,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;-4.2902,-.3302,0;2.0447,-.0811,0;1.0977,2.7322,0;-2.8327,2.7322,0;
Duplicates	DB03868
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03868.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03868.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03868.sdf