CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03569 (3847)

Formula C₆H₈O₇

MW 192.13

InChIKey BPCLKHIDDIVGBM-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.08

logP -2.089

PSA 127.45

MR 36.282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.89515

PM7_Total_Energy_ev -2911.53073

PM7_Electronic_Energy_ev -14919.8085

PM7_Dipole_Debye 3.9538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 186.88

PM7_COSMO_Volue_cubic_ang 193.13

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -4.9975

PM7_Electronigativity_ev 4.9975

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 2.7557107194085844

OPENEYE_Name (2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

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

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

InChI 1/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1,3,6-9,12H,(H,10,11)/f/h10H

InChI_3D 1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1,3,6-9,12H,(H,10,11)/t1-,3+,6+/m0/s1

AuxInfo 1/1/N:4,2,5,1,3,6,11,9,12,7,10,13,8/E:(10,11)/F:4,2,5,1,3,6,11,9,12,10,7,13,8/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:d1;s1;s2;s4;s5;d3;s1s6;s2;s3;s4;s5;s6;s4;s5;s6;s9;s10;s11;s12;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;-1.735,2.0001,0;;.8675,.4975,0;.8675,1.5027,0;-1.7379,3.0001,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,1.4976,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.7321,-.5038,0;-3.0333,1.7463,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates DB03569

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03569.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03569.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03569.sdf

Formula	C₆H₈O₇
MW	192.13
InChIKey	BPCLKHIDDIVGBM-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.08
logP	-2.089
PSA	127.45
MR	36.282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.89515
PM7_Total_Energy_ev	-2911.53073
PM7_Electronic_Energy_ev	-14919.8085
PM7_Dipole_Debye	3.9538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	186.88
PM7_COSMO_Volue_cubic_ang	193.13
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-4.9975
PM7_Electronigativity_ev	4.9975
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	2.7557107194085844
OPENEYE_Name	(2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1(=C(C(C(C(O1)O)O)O)O)C(=O)O
Canonical_SMILES	O[C@@H]1OC(=C([C@@H]([C@H]1O)O)O)C(=O)O
InChI	1/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1,3,6-9,12H,(H,10,11)/f/h10H
InChI_3D	1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1,3,6-9,12H,(H,10,11)/t1-,3+,6+/m0/s1
AuxInfo	1/1/N:4,2,5,1,3,6,11,9,12,7,10,13,8/E:(10,11)/F:4,2,5,1,3,6,11,9,12,10,7,13,8/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:d1;s1;s2;s4;s5;d3;s1s6;s2;s3;s4;s5;s6;s4;s5;s6;s9;s10;s11;s12;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;-1.735,2.0001,0;;.8675,.4975,0;.8675,1.5027,0;-1.7379,3.0001,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,1.4976,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.7321,-.5038,0;-3.0333,1.7463,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	DB03569
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03569.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03569.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03569.sdf