CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02801 (3070)

Formula C₇H₁₀O₅

MW 174.15

InChIKey VTEDVYGIJPLVFF-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -1.5162

PSA 97.99

MR 38.4702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.5724

PM7_Total_Energy_ev -2471.24633

PM7_Electronic_Energy_ev -12823.55021

PM7_Dipole_Debye 1.35547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.514

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 181.85

PM7_COSMO_Volue_cubic_ang 192.88

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 10.514

PM7_Energy_Gap_ev 10.538

PM7_Global_Hardness_ev 5.269

PM7_Global_Softness_ev 0.18978933383943822

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -1.31725

PM7_Electrophilicity_ev 2.610554659328146

OPENEYE_Name (1~{R},4~{R},5~{R})-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

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

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

InChI 1/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,10,11,8,9,12/E:(10,11)/F:1,2,4,5,6,3,7,10,11,9,8,12/rA:22cCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;;s1;s4s5;s2s3s4;d3;s3;s5;s6;s7;s1;s2;s4;s4;s5;s6;s9;s10;s11;s12;/rC:-.8675,-.4975,0;-1.735,0,0;-3.4578,.6979,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;.605,2.6473,0;-2.34,2.6473,0;-.8675,-.9975,0;-2.1676,-.2506,0;-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 DB02801

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02801.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02801.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02801.sdf

Formula	C₇H₁₀O₅
MW	174.15
InChIKey	VTEDVYGIJPLVFF-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-1.5162
PSA	97.99
MR	38.4702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.5724
PM7_Total_Energy_ev	-2471.24633
PM7_Electronic_Energy_ev	-12823.55021
PM7_Dipole_Debye	1.35547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.514
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	181.85
PM7_COSMO_Volue_cubic_ang	192.88
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	10.514
PM7_Energy_Gap_ev	10.538
PM7_Global_Hardness_ev	5.269
PM7_Global_Softness_ev	0.18978933383943822
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-1.31725
PM7_Electrophilicity_ev	2.610554659328146
OPENEYE_Name	(1~{R},4~{R},5~{R})-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILES	C1=CC(CC(C1O)O)(C(=O)O)O
Canonical_SMILES	O[C@@H]1C=C[C@@](C[C@H]1O)(O)C(=O)O
InChI	1/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,10,11,8,9,12/E:(10,11)/F:1,2,4,5,6,3,7,10,11,9,8,12/rA:22cCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;;s1;s4s5;s2s3s4;d3;s3;s5;s6;s7;s1;s2;s4;s4;s5;s6;s9;s10;s11;s12;/rC:-.8675,-.4975,0;-1.735,0,0;-3.4578,.6979,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;.605,2.6473,0;-2.34,2.6473,0;-.8675,-.9975,0;-2.1676,-.2506,0;-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	DB02801
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02801.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02801.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02801.sdf