CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02793 (3060)

Formula C₁₀H₈O₆

MW 224.17

InChIKey NTGWPRCCOQCMGE-VVZBWYDCNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP -0.0884

PSA 104.06

MR 52.4384

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.2811

PM7_Total_Energy_ev -3108.37475

PM7_Electronic_Energy_ev -16920.9306

PM7_Dipole_Debye 3.23704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.603

PM7_LUMO_Energy_ev 5.874

PM7_COSMO_Area_square_ang 231.09

PM7_COSMO_Volue_cubic_ang 247.39

PM7_Electron_Affinity_ev -5.874

PM7_Ionization_Energy_ev 2.603

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev 1.6355

PM7_Electronigativity_ev -1.6355

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 0.31554326412645983

OPENEYE_Name (5~{S},6~{S})-5-(1-carboxylatovinyloxy)-6-hydroxy-cyclohexa-1,3-diene-1-carboxylate

SMILES C1=CC(C(C(=C1)C(=O)[O-])O)OC(=C)C(=O)[O-]

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

InChI 1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/fC10H8O6/q-2

InChI_3D 1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1

AuxInfo 1/1/N:5,1,2,3,7,4,9,10,8,6,15,12,14,11,13,16/E:(12,13)(14,15)/F:m/E:m/rA:24cCCCCCCCCCCO-O-OOOOHHHHHHHH/rB:s1;d1;d2;;s4;d5;s7;s3;s4s9;s6;s8;d6;d8;s10;s7s9;s1;s2;s3;s5;s5;s9;s10;s15;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;4.347,-.4213,0;.8675,2.5129,0;3.362,-.594,0;3.0191,-1.5333,0;1.735,0,0;1.735,1.0052,0;.0015,3.0129,0;3.6611,-2.3,0;1.7335,3.0129,0;2.0341,-1.706,0;2.0807,1.9435,0;2.72,.1727,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;4.668,-.8046,0;4.5185,.0484,0;1.9051,-.4702,0;2.2272,.9174,0;2.5735,2.0284,0;

Duplicates DB02793

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02793.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02793.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02793.sdf

Formula	C₁₀H₈O₆
MW	224.17
InChIKey	NTGWPRCCOQCMGE-VVZBWYDCNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	-0.0884
PSA	104.06
MR	52.4384
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.2811
PM7_Total_Energy_ev	-3108.37475
PM7_Electronic_Energy_ev	-16920.9306
PM7_Dipole_Debye	3.23704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.603
PM7_LUMO_Energy_ev	5.874
PM7_COSMO_Area_square_ang	231.09
PM7_COSMO_Volue_cubic_ang	247.39
PM7_Electron_Affinity_ev	-5.874
PM7_Ionization_Energy_ev	2.603
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	1.6355
PM7_Electronigativity_ev	-1.6355
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	0.31554326412645983
OPENEYE_Name	(5~{S},6~{S})-5-(1-carboxylatovinyloxy)-6-hydroxy-cyclohexa-1,3-diene-1-carboxylate
SMILES	C1=CC(C(C(=C1)C(=O)[O-])O)OC(=C)C(=O)[O-]
Canonical_SMILES	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O
InChI	1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/fC10H8O6/q-2
InChI_3D	1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
AuxInfo	1/1/N:5,1,2,3,7,4,9,10,8,6,15,12,14,11,13,16/E:(12,13)(14,15)/F:m/E:m/rA:24cCCCCCCCCCCO-O-OOOOHHHHHHHH/rB:s1;d1;d2;;s4;d5;s7;s3;s4s9;s6;s8;d6;d8;s10;s7s9;s1;s2;s3;s5;s5;s9;s10;s15;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;4.347,-.4213,0;.8675,2.5129,0;3.362,-.594,0;3.0191,-1.5333,0;1.735,0,0;1.735,1.0052,0;.0015,3.0129,0;3.6611,-2.3,0;1.7335,3.0129,0;2.0341,-1.706,0;2.0807,1.9435,0;2.72,.1727,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;4.668,-.8046,0;4.5185,.0484,0;1.9051,-.4702,0;2.2272,.9174,0;2.5735,2.0284,0;
Duplicates	DB02793
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02793.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02793.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02793.sdf